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	hartrees
Energy at 0K	-131.806790
Energy at 298.15K	-131.809548
HF Energy	-131.806790
Nuclear repulsion energy	61.786359

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3267	3.81
2	A'	3151	3015	46.68
3	A'	1771	1695	3.56
4	A'	1407	1346	17.08
5	A'	1019	975	3.86
6	A'	840	803	11.72
7	A'	644	616	103.46
8	A"	3349	3204	14.53
9	A"	1153	1104	36.06
10	A"	986	944	17.25
11	A"	820	785	5.64
12	A"	522	499	3.82

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.947	0.000
C2	-0.038	-0.499	0.640
C3	-0.038	-0.499	-0.640
H4	0.967	1.235	0.000
H5	-0.121	-0.939	1.609
H6	-0.121	-0.939	-1.609

	N1	C2	C3	H4	H5	H6
N1		1.5810	1.5810	1.0454	2.4809	2.4809
C2	1.5810		1.2803	2.1035	1.0679	2.2938
C3	1.5810	1.2803		2.1035	2.2938	1.0679
H4	1.0454	2.1035	2.1035		2.9155	2.9155
H5	2.4809	1.0679	2.2938	2.9155		3.2187
H6	2.4809	2.2938	1.0679	2.9155	3.2187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.114	N1	C2	H5	138.147
N1	C3	C2	66.114	N1	C3	H6	138.147
C2	N1	C3	47.771	C2	N1	H4	104.588
C2	C3	H6	155.171	C3	N1	H4	104.588
C3	C2	H5	155.171

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

using model chemistry: B1B95/3-21G

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	-0.488
2	C	-0.124
3	C	-0.124
4	H	0.270
5	H	0.233
6	H	0.233

	x	y	z	Total
	1.409	-1.865	0.000	2.337
CHELPG
AIM
ESP

	x	y	z
x	1.896	0.456	0.000
y	0.456	3.437	0.000
z	0.000	0.000	4.197

<r²>	34.458
(<r²>)^1/2	5.870