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	hartrees
Energy at 0K	-132.590114
Energy at 298.15K	-132.592766
HF Energy	-132.590114
Nuclear repulsion energy	62.963891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3246	0.37
2	A'	3206	3161	38.57
3	A'	1752	1728	6.75
4	A'	1364	1345	11.57
5	A'	1030	1015	1.38
6	A'	858	846	24.10
7	A'	540	533	68.35
8	A"	3231	3186	5.86
9	A"	1140	1124	38.03
10	A"	941	928	18.12
11	A"	725	714	3.89
12	A"	505	498	3.28

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.905	0.000
C2	-0.037	-0.480	0.638
C3	-0.037	-0.480	-0.638
H4	0.941	1.229	0.000
H5	-0.117	-0.904	1.624
H6	-0.117	-0.904	-1.624

	N1	C2	C3	H4	H5	H6
N1		1.5249	1.5249	1.0308	2.4326	2.4326
C2	1.5249		1.2769	2.0702	1.0762	2.3035
C3	1.5249	1.2769		2.0702	2.3035	1.0762
H4	1.0308	2.0702	2.0702		2.8827	2.8827
H5	2.4326	1.0762	2.3035	2.8827		3.2484
H6	2.4326	2.3035	1.0762	2.8827	3.2484

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.249	N1	C2	H5	137.865
N1	C3	C2	65.249	N1	C3	H6	137.865
C2	N1	C3	49.503	C2	N1	H4	106.599
C2	C3	H6	156.344	C3	N1	H4	106.599
C3	C2	H5	156.344

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

using model chemistry: B97D3/cc-pVTZ

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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Number	Element	Mulliken
1	N	-0.241
2	C	-0.046
3	C	-0.046
4	H	0.121
5	H	0.106
6	H	0.106

	x	y	z	Total
	1.069	-1.556	0.000	1.888
CHELPG
AIM
ESP

	x	y	z
x	3.131	0.324	0.000
y	0.324	4.404	0.000
z	0.000	0.000	5.002

<r²>	33.619
(<r²>)^1/2	5.798