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	hartrees
Energy at 0K	-132.606331
Energy at 298.15K	-132.609093
HF Energy	-132.606331
Nuclear repulsion energy	63.317234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3233	1.44
2	A'	3326	3203	28.93
3	A'	1797	1731	5.46
4	A'	1377	1326	12.75
5	A'	1081	1041	3.08
6	A'	904	871	27.68
7	A'	575	554	84.25
8	A"	3293	3172	13.42
9	A"	1171	1128	42.24
10	A"	974	938	15.41
11	A"	773	745	6.24
12	A"	563	542	5.87

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.897	0.000
C2	-0.036	-0.476	0.636
C3	-0.036	-0.476	-0.636
H4	0.937	1.224	0.000
H5	-0.127	-0.896	1.621
H6	-0.127	-0.896	-1.621

	N1	C2	C3	H4	H5	H6
N1		1.5126	1.5126	1.0262	2.4183	2.4183
C2	1.5126		1.2728	2.0591	1.0743	2.2978
C3	1.5126	1.2728		2.0591	2.2978	1.0743
H4	1.0262	2.0591	2.0591		2.8728	2.8728
H5	2.4183	1.0743	2.2978	2.8728		3.2417
H6	2.4183	2.2978	1.0743	2.8728	3.2417

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.121	N1	C2	H5	137.765
N1	C3	C2	65.121	N1	C3	H6	137.765
C2	N1	C3	49.759	C2	N1	H4	106.826
C2	C3	H6	156.405	C3	N1	H4	106.826
C3	C2	H5	156.405

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

using model chemistry: B3PW91/6-311G**

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	-0.357
2	C	-0.036
3	C	-0.036
4	H	0.192
5	H	0.119
6	H	0.119

	x	y	z	Total
	1.192	-1.646	0.000	2.032
CHELPG
AIM
ESP

	x	y	z
x	2.594	0.365	0.000
y	0.365	3.875	0.000
z	0.000	0.000	4.682

<r²>	33.271
(<r²>)^1/2	5.768