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	hartrees
Energy at 0K	-131.832883
Energy at 298.15K	-131.835627
HF Energy	-131.832883
Nuclear repulsion energy	61.690835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3242	3.92
2	A'	3158	2999	44.20
3	A'	1770	1680	3.80
4	A'	1414	1343	17.30
5	A'	1019	968	3.94
6	A'	839	797	11.96
7	A'	643	610	106.95
8	A"	3348	3179	14.57
9	A"	1157	1099	36.81
10	A"	984	935	17.51
11	A"	818	777	5.99
12	A"	511	485	4.01

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.949	0.000
C2	-0.038	-0.500	0.641
C3	-0.038	-0.500	-0.641
H4	0.968	1.237	0.000
H5	-0.122	-0.941	1.611
H6	-0.122	-0.941	-1.611

	N1	C2	C3	H4	H5	H6
N1		1.5839	1.5839	1.0463	2.4848	2.4848
C2	1.5839		1.2821	2.1065	1.0691	2.2966
C3	1.5839	1.2821		2.1065	2.2966	1.0691
H4	1.0463	2.1065	2.1065		2.9200	2.9200
H5	2.4848	1.0691	2.2966	2.9200		3.2223
H6	2.4848	2.2966	1.0691	2.9200	3.2223

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	66.126	N1	C2	H5	138.141
N1	C3	C2	66.126	N1	C3	H6	138.141
C2	N1	C3	47.748	C2	N1	H4	104.575
C2	C3	H6	155.147	C3	N1	H4	104.575
C3	C2	H5	155.147

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

using model chemistry: mPW1PW91/3-21G*

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	-0.494
2	C	-0.132
3	C	-0.132
4	H	0.274
5	H	0.242
6	H	0.242

	x	y	z	Total
	1.412	-1.879	0.000	2.350
CHELPG
AIM
ESP

	x	y	z
x	1.895	0.450	0.000
y	0.450	3.437	0.000
z	0.000	0.000	4.200

<r²>	34.543
(<r²>)^1/2	5.877