1-Azetine

Formula: C₃H₅N
Molecular weight: 55.0785
IUPAC Standard InChI: InChI=1S/C3H5N/c1-2-4-3-1/h2H,1,3H2
IUPAC Standard InChIKey: PTLWKRLAWHBMLM-UHFFFAOYSA-N
CAS Registry Number: 6788-85-8
Chemical structure:
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Gas phase ion energetics data

Go To: Top, Vibrational and/or electronic energy levels, References, Notes

Data compiled as indicated in comments:
LBLHLM - Sharon G. Lias, John E. Bartmess, Joel F. Liebman, John L. Holmes, Rhoda D. Levin, and W. Gary Mallard

View reactions leading to C₃H₅N⁺ (ion structure unspecified)

Ionization energy determinations

IE (eV)	Method	Reference	Comment
9.30	PE	Bock and Dammel, 1987	LBLHLM
9.30	PE	Dammel, Bock, et al., 1983	LBLHLM
9.83	PE	Bock and Dammel, 1987	Vertical value; LBLHLM

Vibrational and/or electronic energy levels

Go To: Top, Gas phase ion energetics data, References, Notes

Data compiled by: Marilyn E. Jacox

State: X

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


a'	1	CH stretch	3015	T	gas	IR	Amatatsu, Hamada, et al., 1987
	3	CH₂ s-stretch	2870		gas	IR	Amatatsu, Hamada, et al., 1987
	4	C=N stretch	1575	s	gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	5	CH₂ scissors	1460		gas	IR	Amatatsu, Hamada, et al., 1987
	6	CH₂ scissors	1430	T	gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	7	CH₂ wag	1279	s	gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	8	CH bend	1220		gas	IR	Amatatsu, Hamada, et al., 1987
	9	CH₂ wag	1208		gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	10	C-N stretch	1020		gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	11	Ring deform.	895		gas	IR	Amatatsu, Hamada, et al., 1987
	12	C-C stretch	888	s	gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	13	C-C stretch	866		gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
a	16	CH₂ twist	1142		gas	IR	Amatatsu, Hamada, et al., 1987
	17	CH₂ twist	1102	s	gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987
	18	CH₂ rock	1038	T	gas	IR	Amatatsu, Hamada, et al., 1987
	19	CH OPLA	873		gas	IR	Amatatsu, Hamada, et al., 1987
	20	CH₂ rock	711	s	gas	IR	Dammel, Bock, et al., 1983 Amatatsu, Hamada, et al., 1987

Additional references: Jacox, 1994, page 409

Notes

Strong

Tentative assignment or approximate value

References

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, Notes

Bock and Dammel, 1987
Bock, H.; Dammel, R., Cycloalkanimine 2H-azirin, 1-azetin, 1-pyrrolin, 1-piperidein, und 3,4,5,6-tetrahydro-2H-azepin: Darstellung und photoelektronen-spektren, Chem. Ber., 1987, 120, 1971. [all data]

Dammel, Bock, et al., 1983
Dammel, R.; Bock, H.; Denis, J.-M., The photoelectron spectrum of 1-azetine, Chem. Phys. Lett., 1983, 102, 239. [all data]

Amatatsu, Hamada, et al., 1987
Amatatsu, Y.; Hamada, Y.; Tsuboi, M., FTIR detection of unstable molecules: Infrared spectrum of 1-azetine, J. Mol. Spectrosc., 1987, 123, 2, 267, https://doi.org/10.1016/0022-2852(87)90277-3 . [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]

Notes

Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, References

Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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