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	hartrees
Energy at 0K	-132.354318
Energy at 298.15K	-132.357394
HF Energy	-131.878879
Nuclear repulsion energy	63.764984

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3281	3131	0.94
2	A'	3152	3009	19.65
3	A'	1741	1661	9.66
4	A'	1551	1480	0.05
5	A'	1337	1276	9.05
6	A'	1087	1037	0.30
7	A'	1033	986	49.89
8	A'	698	666	11.46
9	A"	3245	3097	20.19
10	A"	1142	1090	2.25
11	A"	1002	956	0.14
12	A"	813	776	17.37

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.166	0.000
C2	0.000	0.743	0.000
C3	0.657	-0.534	0.000
H4	0.043	1.821	0.000
H5	1.038	-0.959	0.920
H6	1.038	-0.959	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2554	1.5664	2.1846	2.2582	2.2582
C2	1.2554		1.4364	1.0784	2.1958	2.1958
C3	1.5664	1.4364		2.4338	1.0830	1.0830
H4	2.1846	1.0784	2.4338		3.0927	3.0927
H5	2.2582	2.1958	1.0830	3.0927		1.8409
H6	2.2582	2.1958	1.0830	3.0927	1.8409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.808	N1	C2	H4	138.668
N1	C3	C2	49.192	N1	C3	H5	115.728
N1	C3	H6	115.728	C2	N1	C3	60.000
C2	C3	N1	49.192	C2	C3	H5	120.642
C2	C3	H6	120.642	C3	C2	H4	150.523
H5	C3	H6	116.414

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: CCSD/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: CCSD/TZVP

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)