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	hartrees
Energy at 0K	-132.191270
Energy at 298.15K	-132.194111
HF Energy	-131.787591
Nuclear repulsion energy	63.089124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3448	3179	3.53
2	A'	3439	3170	23.22
3	A'	1837	1694	5.54
4	A'	1422	1310	13.73
5	A'	1133	1044	5.03
6	A'	931	858	21.81
7	A'	592	546	71.94
8	A"	3386	3121	17.35
9	A"	1206	1112	38.72
10	A"	1011	932	14.26
11	A"	783	722	4.05
12	A"	632	582	5.09

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.897	0.000
C2	-0.037	-0.475	0.642
C3	-0.037	-0.475	-0.642
H4	0.937	1.222	0.000
H5	-0.115	-0.901	1.631
H6	-0.115	-0.901	-1.631

	N1	C2	C3	H4	H5	H6
N1		1.5146	1.5146	1.0271	2.4288	2.4288
C2	1.5146		1.2831	2.0589	1.0801	2.3136
C3	1.5146	1.2831		2.0589	2.3136	1.0801
H4	1.0271	2.0589	2.0589		2.8762	2.8762
H5	2.4288	1.0801	2.3136	2.8762		3.2624
H6	2.4288	2.3136	1.0801	2.8762	3.2624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.939	N1	C2	H5	138.174
N1	C3	C2	64.939	N1	C3	H6	138.174
C2	N1	C3	50.121	C2	N1	H4	106.627
C2	C3	H6	156.375	C3	N1	H4	106.627
C3	C2	H5	156.375

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: CISD/cc-pVDZ

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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