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	hartrees
Energy at 0K	-132.349660
Energy at 298.15K	-132.352750
HF Energy	-131.879212
Nuclear repulsion energy	63.857244

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3288	3117	0.94
2	A'	3158	2993	19.72
3	A'	1760	1668	8.73
4	A'	1557	1476	0.04
5	A'	1347	1277	8.77
6	A'	1095	1038	0.32
7	A'	1041	987	47.98
8	A'	711	674	11.73
9	A"	3250	3081	20.64
10	A"	1148	1088	2.43
11	A"	1008	956	0.13
12	A"	821	779	17.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.165	0.000
C2	0.000	0.742	0.000
C3	0.656	-0.533	0.000
H4	0.044	1.819	0.000
H5	1.037	-0.959	0.920
H6	1.037	-0.959	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2529	1.5639	2.1823	2.2563	2.2563
C2	1.2529		1.4339	1.0781	2.1941	2.1941
C3	1.5639	1.4339		2.4306	1.0828	1.0828
H4	2.1823	1.0781	2.4306		3.0902	3.0902
H5	2.2563	2.1941	1.0828	3.0902		1.8394
H6	2.2563	2.1941	1.0828	3.0902	1.8394

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.827	N1	C2	H4	138.727
N1	C3	C2	49.173	N1	C3	H5	115.770
N1	C3	H6	115.770	C2	N1	C3	60.000
C2	C3	N1	49.173	C2	C3	H5	120.707
C2	C3	H6	120.707	C3	C2	H4	150.445
H5	C3	H6	116.289

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

using model chemistry: CCD/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: CCD/TZVP

States and conformations

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