Cyanomethylene


Reaction thermochemistry data

Go To: Top, Vibrational and/or electronic energy levels, 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: John E. Bartmess

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.

Individual Reactions

(CAS Reg. No. 74595-99-6 • 4294967295Cyanomethylene) + Cyanomethylene = CAS Reg. No. 74595-99-6

By formula: (CAS Reg. No. 74595-99-6 • 4294967295C2HN) + C2HN = CAS Reg. No. 74595-99-6

Quantity Value Units Method Reference Comment
Δr43.8 ± 6.7kcal/molN/APoutsma, Upshaw, et al., 2002gas phase
Δr43.7 ± 2.5kcal/molCIDTPoutsma, Upshaw, et al., 2002gas phase

Vibrational and/or electronic energy levels

Go To: Top, Reaction thermochemistry data, 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: Marilyn E. Jacox

State:   ?


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

Ar 240 340 Dendramis and Leroi, 1977

State:   a


 Energy 
 (cm-1
 Med.   Transition   λmin 
 (nm) 
 λmax 
 (nm) 
 References

To = 4115 ± 120 gas Nimlos, Davico, et al., 2002
Vogelhuber, Wren, et al., 2011


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

2 CN stretch 1936 ± 40 gas PE Vogelhuber, Wren, et al., 2011

State:   X


Vib. 
sym. 
 No.   Approximate 
 type of mode 
 cm-1   Med.   Method   References

Σ+ 1 CH stretch 3246.66 gas CC Morter, Farhat, et al., 1993
1 CH stretch 3229.4 s Ar IR Dendramis and Leroi, 1977
Maier, Reisenauer, et al., 1998
1 CH stretch 3213.3 N2 IR Maier, Reisenauer, et al., 1998
2 CCN a-stretch 1734.9 s Ar IR Dendramis and Leroi, 1977
Maier, Reisenauer, et al., 1998
2 CCN a-stretch 1750.3 N2 IR Maier, Reisenauer, et al., 1998
3 CCN s-stretch 1178.6 w m Ar IR Dendramis and Leroi, 1977
Maier, Reisenauer, et al., 1998
Π 4 H deform. 383 ± 20 gas CC MW Morter, Farhat, et al., 1993
McCarthy, Gottlieb, et al., 1995
5 Skel. deform. 128.91 gas MW CC McCarthy, Gottlieb, et al., 1995
Han, Hung, et al., 1999
Allen, Evenson, et al., 2001
Nimlos, Davico, et al., 2002

Additional references: Jacox, 1994, page 156; Jacox, 1998, page 234; Jacox, 2003, page 185; Bernheim, Kempf, et al., 1965; Merer and Travis, 1965; Merer and Travis, 1966; Saito, Endo, et al., 1984; Brown, Saito, et al., 1990; Endo and Ohshima, 1993; Sun, Kosterev, et al., 1998; Jones, Sun, et al., 2001; Hung, Sun, et al., 2001

Notes

wWeak
mMedium
sStrong
oEnergy separation between the v = 0 levels of the excited and electronic ground states.

References

Go To: Top, Reaction thermochemistry data, Vibrational and/or electronic energy levels, Notes

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

Poutsma, Upshaw, et al., 2002
Poutsma, J.C.; Upshaw, S.D.; Squires, R.R.; Wenthold, P.G., Absolute heat of formation and singlet-triplet splitting for HCCN, J. Phys. Chem. A, 2002, 106, 6, 1067-1073, https://doi.org/10.1021/jp013653q . [all data]

Dendramis and Leroi, 1977
Dendramis, A.; Leroi, G.E., Matrix isolation spectroscopic study of the free radical HCCN, J. Chem. Phys., 1977, 66, 10, 4334, https://doi.org/10.1063/1.433724 . [all data]

Nimlos, Davico, et al., 2002
Nimlos, M.R.; Davico, G.; Geise, C.M.; Wenthold, P.G.; Blanksby, W.C. Lineberger.S.J.; Hadad, C.M.; Petersson, G.A.; Ellison, G.B., Photoelectron spectroscopy of HCCN[sup -] and HCNC[sup -] reveals the quasilinear triplet carbenes, HCCN and HCNC, J. Chem. Phys., 2002, 117, 9, 4323, https://doi.org/10.1063/1.1496473 . [all data]

Vogelhuber, Wren, et al., 2011
Vogelhuber, K.M.; Wren, S.W.; Shaffer, C.J.; McMahon, R.J.; McCoy, A.B.; Lineberger, W.C., Photoelectron spectroscopy of HC4N-, J. Chem. Phys., 2011, 135, 20, 204307, https://doi.org/10.1063/1.3663617 . [all data]

Morter, Farhat, et al., 1993
Morter, C.L.; Farhat, S.K.; Curl, R.F., The ν1 fundamental of HCCN: evidence for quasilinearity, Chem. Phys. Lett., 1993, 207, 2-3, 153, https://doi.org/10.1016/0009-2614(93)87007-P . [all data]

Maier, Reisenauer, et al., 1998
Maier, G.; Reisenauer, H.P.; Rademacher, K., Cyanocarbene, Isocyanocarbene, and Azacyclopropenylidene: A Matrix-Spectroscopic Study, Chem. Eur. J., 1998, 4, 10, 1957, https://doi.org/10.1002/(SICI)1521-3765(19981002)4:10<1957::AID-CHEM1957>3.0.CO;2-1 . [all data]

McCarthy, Gottlieb, et al., 1995
McCarthy, M.C.; Gottlieb, C.A.; Cooksy, A.L.; Thaddeus, P., Evidence for nonrigid HCCN, J. Chem. Phys., 1995, 103, 18, 7779, https://doi.org/10.1063/1.470193 . [all data]

Han, Hung, et al., 1999
Han, J.-X.; Hung, P.Y.; DeSain, J.; Jones, W.E.; Curl, R.F., The ν1 + ν5 Band of HCCN: Determination of the ν5 Vibrational Energy, J. Mol. Spectrosc., 1999, 198, 2, 421, https://doi.org/10.1006/jmsp.1999.7965 . [all data]

Allen, Evenson, et al., 2001
Allen, M.D.; Evenson, K.M.; Brown, J.M., High-Resolution Spectroscopic Measurements of the ν5 Bending Vibration--Rotation Band of HCCN in its X3Σ- State at 129 cm-1, J. Mol. Spectrosc., 2001, 209, 2, 143, https://doi.org/10.1006/jmsp.2001.8387 . [all data]

Jacox, 1994
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules, American Chemical Society, Washington, DC, 1994, 464. [all data]

Jacox, 1998
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement A, J. Phys. Chem. Ref. Data, 1998, 27, 2, 115-393, https://doi.org/10.1063/1.556017 . [all data]

Jacox, 2003
Jacox, M.E., Vibrational and electronic energy levels of polyatomic transient molecules: supplement B, J. Phys. Chem. Ref. Data, 2003, 32, 1, 1-441, https://doi.org/10.1063/1.1497629 . [all data]

Bernheim, Kempf, et al., 1965
Bernheim, R.A.; Kempf, R.J.; Gramas, J.V.; Skell, P.S., Electron Paramagnetic Resonance of Triplet Alternant Methylenes. Propargylene and Homologs, J. Chem. Phys., 1965, 43, 1, 196, https://doi.org/10.1063/1.1696454 . [all data]

Merer and Travis, 1965
Merer, A.J.; Travis, D.N., ABSORPTION SPECTRUM OF THE CCN RADICAL, Can. J. Phys., 1965, 43, 10, 1795, https://doi.org/10.1139/p65-173 . [all data]

Merer and Travis, 1966
Merer, A.J.; Travis, D.N., THE ABSORPTION SPECTRUM OF CNC, Can. J. Phys., 1966, 44, 2, 353, https://doi.org/10.1139/p66-029 . [all data]

Saito, Endo, et al., 1984
Saito, S.; Endo, Y.; Hirota, E., The microwave spectrum of a triplet carbene: HCCN in the X 3Σ- state, J. Chem. Phys., 1984, 80, 4, 1427, https://doi.org/10.1063/1.446879 . [all data]

Brown, Saito, et al., 1990
Brown, F.X.; Saito, S.; Yamamoto, S., Microwave spectroscopy of isotopically substituted HCCN and its molecular structure, J. Mol. Spectrosc., 1990, 143, 2, 203, https://doi.org/10.1016/0022-2852(91)90084-N . [all data]

Endo and Ohshima, 1993
Endo, Y.; Ohshima, Y., Fourier-transform microwave spectroscopy of the HCCN radical. Determination of the hyperfine coupling constants, J. Chem. Phys., 1993, 98, 9, 6618, https://doi.org/10.1063/1.464804 . [all data]

Sun, Kosterev, et al., 1998
Sun, F.; Kosterev, A.; Scott, G.; Litosh, V.; Curl, R.F., ν[sub 1] and ν[sub 1]+ν[sub 5] of DCCN: Determination of the ν[sub 5] energy and the quasilinearity of DCCN, J. Chem. Phys., 1998, 109, 20, 8851, https://doi.org/10.1063/1.477556 . [all data]

Jones, Sun, et al., 2001
Jones, W.E.; Sun, F.; Curl, R.F.; Allen, M.D.; Evenson, K.M.; Brown, J.M., Can. J. Phys., 2001, 79, 389. [all data]

Hung, Sun, et al., 2001
Hung, P.Y.; Sun, F.; Hunt, N.T.; Burns, L.A.; Curl, R.F., High-resolution infrared spectroscopic determination of the nν[sub 5][sup ±n] vibrational energies of HCCN and DCCN, J. Chem. Phys., 2001, 115, 20, 9331, https://doi.org/10.1063/1.1413981 . [all data]


Notes

Go To: Top, Reaction thermochemistry data, Vibrational and/or electronic energy levels, References