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	hartrees
Energy at 0K	-132.600314
Energy at 298.15K	-132.603093
HF Energy	-132.600314
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3366	3366	34.39
2	A'	3362	3362	0.47
3	A'	1813	1813	6.03
4	A'	1404	1404	15.43
5	A'	1099	1099	3.36
6	A'	907	907	29.01
7	A'	575	575	92.49
8	A"	3298	3298	7.91
9	A"	1193	1193	44.28
10	A"	984	984	15.65
11	A"	775	775	7.82
12	A"	587	587	6.87

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.896	0.000
C2	-0.035	-0.476	0.635
C3	-0.035	-0.476	-0.635
H4	0.932	1.234	0.000
H5	-0.136	-0.898	1.618
H6	-0.136	-0.898	-1.618

	N1	C2	C3	H4	H5	H6
N1		1.5120	1.5120	1.0241	2.4183	2.4183
C2	1.5120		1.2703	2.0641	1.0745	2.2946
C3	1.5120	1.2703		2.0641	2.2946	1.0745
H4	1.0241	2.0641	2.0641		2.8816	2.8816
H5	2.4183	1.0745	2.2946	2.8816		3.2359
H6	2.4183	2.2946	1.0745	2.8816	3.2359

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.159	N1	C2	H5	137.812
N1	C3	C2	65.159	N1	C3	H6	137.812
C2	N1	C3	49.681	C2	N1	H4	107.390
C2	C3	H6	156.155	C3	N1	H4	107.390
C3	C2	H5	156.155

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

using model chemistry: wB97X-D/6-311G*

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	-0.482
2	C	-0.136
3	C	-0.136
4	H	0.295
5	H	0.230
6	H	0.230

	x	y	z	Total
	1.242	-1.715	0.000	2.118
CHELPG
AIM
ESP

	x	y	z
x	2.513	0.365	0.000
y	0.365	3.809	0.000
z	0.000	0.000	4.618

<r²>	33.263
(<r²>)^1/2	5.767