# Imidogen-d

**Formula:**DN**Molecular weight:**16.0208**IUPAC Standard InChI:**- InChI=1S/HN/h1H/i1D
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**IUPAC Standard InChIKey:**PDCKRJPYJMCOFO-MICDWDOJSA-N**CAS Registry Number:**15123-00-9**Chemical structure:**

This structure is also available as a 2d Mol file or as a computed 3d SD file

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## Gas phase thermochemistry data

**Go To:** Top, Constants of diatomic molecules, NIST Free Links, References, Notes

**
Data compilation copyright
by the U.S. Secretary of Commerce on behalf of the U.S.A.
All rights reserved.
**

Quantity | Value | Units | Method | Reference | Comment |
---|---|---|---|---|---|

_{f}H°_{gas} | 89.701 | kcal/mol | Review | Chase, 1998 | Data last reviewed in June, 1977 |

Quantity | Value | Units | Method | Reference | Comment |

S°_{gas,1 bar} | 44.751 | cal/mol*K | Review | Chase, 1998 | Data last reviewed in June, 1977 |

### Gas Phase Heat Capacity (Shomate Equation)

C_{p}° = A + B*t + C*t^{2} + D*t^{3} +
E/t^{2}

H° − H°_{298.15}= A*t + B*t^{2}/2 +
C*t^{3}/3 + D*t^{4}/4 − E/t + F − H

S° = A*ln(t) + B*t + C*t^{2}/2 + D*t^{3}/3 −
E/(2*t^{2}) + G

C_{p} = heat capacity (cal/mol*K)

H° = standard enthalpy (kcal/mol)

S° = standard entropy (cal/mol*K)

t = temperature (K) / 1000.

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Temperature (K) | 298. - 1300. | 1300. - 6000. |
---|---|---|

A | 6.668041 | 8.316910 |

B | -0.315127 | 0.437737 |

C | 2.615321 | -0.060343 |

D | -1.112891 | 0.003964 |

E | 0.017360 | -0.928873 |

F | 87.76350 | 85.41709 |

G | 52.90521 | 52.65631 |

H | 89.70010 | 89.70010 |

Reference | Chase, 1998 | Chase, 1998 |

Comment | Data last reviewed in June, 1977 | Data last reviewed in June, 1977 |

## Constants of diatomic molecules

**Go To:** Top, Gas phase thermochemistry data, NIST Free Links, References, Notes

**
Data compilation copyright
by the U.S. Secretary of Commerce on behalf of the U.S.A.
All rights reserved.
**

**Data compiled by:** Klaus P. Huber and Gerhard H. Herzberg

Data collected through March, 1977

Symbol | Meaning |
---|---|

State | electronic state and / or symmetry symbol |

T_{e} | minimum electronic energy (cm^{-1}) |

ω_{e} | vibrational constant – first term (cm^{-1}) |

ω_{e}x_{e} | vibrational constant – second term (cm^{-1}) |

ω_{e}y_{e} | vibrational constant – third term (cm^{-1}) |

B_{e} | rotational constant in equilibrium position (cm^{-1}) |

α_{e} | rotational constant – first term (cm^{-1}) |

γ_{e} | rotation-vibration interaction constant (cm^{-1}) |

D_{e} | centrifugal distortion constant (cm^{-1}) |

β_{e} | rotational constant – first term, centrifugal force (cm^{-1}) |

r_{e} | internuclear distance (Å) |

Trans. | observed transition(s) corresponding to electronic state |

ν_{00} | position of 0-0 band (units noted in table) |

State | T_{e} | _{e} | _{e}x_{e} | _{e}y_{e} | B_{e} | _{e} | _{e} | D_{e} | _{e} | r_{e} | Trans. | _{00} |
---|---|---|---|---|---|---|---|---|---|---|---|---|

d ^{1}^{+} | 83168 | 1953.7 Z | 38.2 | 7.693 | 0.257 1 | .0033 | [4.81E-4] 1 | 1.1156 | d c V | 39484.22 Z | ||

↳missing citation; Graham and Lew, 1978 | ||||||||||||

d b R | 61721.5 (Z) | |||||||||||

↳Whittaker, 1969 | ||||||||||||

c ^{1} | 43786 | 1756.5 Z | 50.9_{5} | -10.3_{7} | 7.833 2 3 | 0.379 4 | -0.047 4 | [6.07E-4] 5 | 1.105_{5} | c b R | 22237.3_{1} Z | |

↳missing citation | ||||||||||||

c a 6 R | 30849.0_{6} Z | |||||||||||

↳Dieke and Blue, 1934; Florent and Leach, 1952; missing citation; missing citation | ||||||||||||

State | T_{e} | _{e} | _{e}x_{e} | _{e}y_{e} | B_{e} | _{e} | _{e} | D_{e} | _{e} | r_{e} | Trans. | _{00} |

A ^{3}_{i} | 29820 7 | 2361 8 | 53 8 | [8.7575] 9 | 0.282_{9} 10 | -0.003_{3} | [5.08_{7}E-4] 9 | 1.0372 | A X 11 | 29798.7_{5} Z | ||

↳missing citation; Kopp, Kronekvist, et al., 1965; Shimauchi, 1966; Shimauchi, 1967; missing citation | ||||||||||||

b ^{1}^{+} | 21198 | [2371.8_{1}] Z | 38._{8} 12 | 8.947_{2} | 0.238_{3} | 4.6_{4}E-4 | 1.0344 | b X 11 | 21225 Z | |||

↳Gilles, Masanet, et al., 1974 | ||||||||||||

a ^{1} | (12596) | [2356.1_{7}] Z | (36) 13 | 8.954_{2} | 0.242_{7} | [4.83_{8}E-4] 14 | 1.0340 | (a-X) | 12613 15 | |||

X ^{3}^{-} | 0 | 2398 8 | 42 8 | [8.7913] 16 | 0.2531 17 | [4.904E-4] 16 | 1.0361_{2} 18 | |||||

↳Wayne and Radford, 1976 |

### Notes

1 | _{e}=+0.0033 (v=0,1,2), B_{3} = 6.864; D_{1,2,3}(E-4 cm^{-1})=
4.50, 4.51, 12 Graham and Lew, 1978; H_{0}= +2.49E-8 Graham and Lew, 1978. |

2 | -type doubling v_{ef}(v=0) = +0.00436J(J+1) Whittaker, 1967, Graham and Lew, 1978, and
increasing with v Whittaker, 1967, Graham and Lew, 1978. |

3 | Predissociation by rotation in v=0... 3 above J=30, 25, 18, 5, respectively Graham and Lew, 1978. |

4 | _{e}=-0.047 (v2); B_{3} =5.80_{3} Graham and Lew, 1978. |

5 | D_{1,2,3}(E-4 cm^{-1})= 6.49, 8.06, 27;
H_{0,1,2}(E-8 cm^{-1})= -4.0, -13.2, -38.5. |

6 | Observed in absorption by Bollmark, Kopp, et al., 1970 in the flash photolysis of DN_{3}. |

7 | A_{0} = -34.58; from Veseth, 1972 who gives additional multiplet splitting constants. See also Kovacs and Korwar, 1970. |

8 | Calculated from the constants for NH. The origins of the A X 1-1 and 2-2
bands are at 29738.4_{2} and 29658.1_{9} cm^{-1} . |

9 | "True" constants calculated by Veseth, 1972 from the data of Bollmark, Kopp, et al., 1970, H_{0} = +1.57E-8.
The -type doubling parameters were also evaluated by Veseth, 1972.
B_{0}(effective) = 8.7610 cm^{-1} Shimauchi, 1966; for effective D_{v}, H_{v} values (v=0,1,2) see Shimauchi, 1966, Shimauchi, 1967. |

10 | _{e} and _{e} refer to the effective rotational constants of Shimauchi, 1966, Shimauchi, 1967. |

11 | Undegraded 0-0 band. |

12 | Average of two values obtained a) from _{e}x_{e} of NH and b) from bandhead
measurements and calculated head-origin separations in the db system. |

13 | From a comparison with G(1/2) of NH. |

14 | D_{1} = 4.71E-4, H_{0} = +2.09E-8. |

15 | v_{00}(b-x) + v_{00}(c-b) - v_{00}(c-a). |

16 | "True" B_{0} and D_{0} from Veseth, 1972, H_{0} = +l.82E-8;
multiplet splitting parameters _{0} ~ +0.89_{5}, _{0} = -0.0061.
The evaluation of these constants Veseth, 1972 takes fully into account the
^{3} ~ ^{3}- interaction and thus gives results that differ considerably
from the effective constants Kopp, Kronekvist, et al., 1965, Shimauchi, 1966, Bollmark, Kopp, et al., 1970.
The latter are in good agreement with the more precise constants from the
laser-magnetic-resonance spectra Wayne and Radford, 1976:
B_{0} = 8.7815, _{0} = +0.9184, _{0} = -0.0294.
Effective D_{v}, H_{v} values in Shimauchi, 1966, Shimauchi, 1967. From the effective B_{v} values Kopp, Kronekvist, et al., 1965, Shimauchi, 1966, Shimauchi, 1967. |

17 | missing note |

18 | Rotation sp. 20 |

19 | From the limiting curve of dissociation in c ^{1} Graham and Lew, 1978; see 3.
For NH G(3/2) = 1694.0_{8}. The theoretical calculations of missing citation predict a potential
maximum resulting from the avoided crossing of the two ^{1} states arising
from N(^{2}D)+H(^{2}S) and N(^{2}P)+H(^{2}S). |

20 | Laser magnetic resonance; hyperfine structure constants. |

## References

**Go To:** Top, Gas phase thermochemistry data, Constants of diatomic molecules, NIST Free Links, Notes

**
Data compilation copyright
by the U.S. Secretary of Commerce on behalf of the U.S.A.
All rights reserved.
**

**Chase, 1998**

Chase, M.W., Jr.,
*NIST-JANAF Themochemical Tables, Fourth Edition*,
**J. Phys. Chem. Ref. Data, Monograph 9**, 1998, 1-1951. [all data]

**Graham and Lew, 1978**

Graham, W.R.M.; Lew, H.,
*Spectra of the d ^{1}«SIGMA»^{+}-c^{1}«PI» and d^{1}«SIGMA»^{+}-b^{1}«SIGMA»^{+} systems and dissociation energy of NH and ND*,

**Can. J. Phys.**, 1978, 56, 85. [all data]

**Whittaker, 1969**

Whittaker, F.L.,
*Observation of the d ^{1}«SIGMA»^{+} -b^{1}«SIGMA»^{+} system of NH and ND in the vacuum ultraviolet*,

**Can. J. Phys.**, 1969, 47, 1291. [all data]

**Dieke and Blue, 1934**

Dieke, G.H.; Blue, R.W.,
*A ^{1}«PI» --> ^{1}«DELTA» band of NH and the corresponding ND band*,

**Phys. Rev.**, 1934, 45, 395. [all data]

**Florent and Leach, 1952**

Florent, R.; Leach, S.,
*Contribution a l'etude du spectre d'emission de l'ammoniac et de l'ammoniac lourd: la transition ^{1}«PI»-->^{1}«DELTA» des radicaux NH et ND*,

**J. Phys. Radium**, 1952, 13, 377. [all data]

**Kopp, Kronekvist, et al., 1965**

Kopp, I.; Kronekvist, M.; Aslund, N.,
*On the triplet bands of ND*,
**Ark. Fys.**, 1965, 30, 9. [all data]

**Shimauchi, 1966**

Shimauchi, M.,
*Rotational isotope effect in the (A ^{3}«PI»_{i} - X^{3}«SIGMA»^{-}) system of NH and ND*,

**Sci. Light (Tokyo)**, 1966, 15, 161. [all data]

**Shimauchi, 1967**

Shimauchi, M.,
*Rotational analysis of the (2,2) band of the (A ^{3}«PI»_{i} - X^{3}«SIGMA»^{-}) system of ND*,

**Sci. Light (Tokyo)**, 1967, 16, 185. [all data]

**Gilles, Masanet, et al., 1974**

Gilles, A.; Masanet, J.; Vermeil, C.,
*Direct determination of the NH b ^{1}«SIGMA»^{+} --> X^{3}«SIGMA»^{-} energy difference*,

**Chem. Phys. Lett.**, 1974, 25, 346. [all data]

**Wayne and Radford, 1976**

Wayne, F.D.; Radford, H.E.,
*The laser magnetic resonance spectra of imine (NH) and its isotopes*,
**Mol. Phys.**, 1976, 32, 1407. [all data]

**Whittaker, 1967**

Whittaker, F.L.,
*The «DELTA»v=0 sequence in the d ^{1}«SIGMA»^{+} - c^{1}«PI» system of NH and ND*,

**Proc. Phys. Soc. London**, 1967, 90, 535. [all data]

**Bollmark, Kopp, et al., 1970**

Bollmark, P.; Kopp, I.; Rydh, B.,
*Rotational analysis of the ND A ^{3}«PI»_{i}-X^{3}«SIGMA»^{-} (0,0) band*,

**J. Mol. Spectrosc.**, 1970, 34, 487. [all data]

**Veseth, 1972**

Veseth, I.,
*Fine structure of ^{3}«PI» and ^{3}«SIGMA»^{-} states in diatomic molecules*,

**J. Phys. B:**, 1972, 5, 229. [all data]

**Kovacs and Korwar, 1970**

Kovacs, I.; Korwar, V.M.,
*On the anomalous multiplet splitting of the triplet terms of the ND molecule*,
**Acta Phys. Acad. Sci. Hung.**, 1970, 29, 85. [all data]

## Notes

**Go To:** Top, Gas phase thermochemistry data, Constants of diatomic molecules, NIST Free Links, References

- Symbols used in this document:

S° _{gas,1 bar}Entropy of gas at standard conditions (1 bar) _{f}H°_{gas}Enthalpy of formation of gas at standard conditions - Data from NIST Standard Reference Database 69:
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