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	hartrees
Energy at 0K	-131.839146
Energy at 298.15K	-131.842326
HF Energy	-131.839146
Nuclear repulsion energy	64.693738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3076	3.12
2	A'	3282	2949	33.26
3	A'	1935	1738	26.34
4	A'	1668	1499	0.10
5	A'	1463	1315	13.32
6	A'	1181	1061	1.33
7	A'	1123	1009	56.05
8	A'	794	713	18.33
9	A"	3362	3020	40.14
10	A"	1224	1100	2.90
11	A"	1085	975	0.02
12	A"	894	803	13.09

Atom	x (Å)	y (Å)	z (Å)
N1	-0.853	-0.160	0.000
C2	0.000	0.731	0.000
C3	0.642	-0.527	0.000
H4	0.053	1.803	0.000
H5	1.033	-0.954	0.909
H6	1.033	-0.954	-0.909

	N1	C2	C3	H4	H5	H6
N1		1.2334	1.5400	2.1618	2.2391	2.2391
C2	1.2334		1.4119	1.0733	2.1750	2.1750
C3	1.5400	1.4119		2.4026	1.0778	1.0778
H4	2.1618	1.0733	2.4026		3.0634	3.0634
H5	2.2391	2.1750	1.0778	3.0634		1.8187
H6	2.2391	2.1750	1.0778	3.0634	1.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.839	N1	C2	H4	139.061
N1	C3	C2	49.161	N1	C3	H5	116.483
N1	C3	H6	116.483	C2	N1	C3	60.000
C2	C3	N1	49.161	C2	C3	H5	121.177
C2	C3	H6	121.177	C3	C2	H4	150.100
H5	C3	H6	115.069

All results from a given calculation for CHNCH₂ (2H-Azirine)

using model chemistry: HF/6-31G*

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	-0.369
2	C	0.079
3	C	-0.284
4	H	0.216
5	H	0.179
6	H	0.179

	x	y	z	Total
	2.067	1.419	0.000	2.507
CHELPG
AIM
ESP

	x	y	z
x	3.658	-0.496	0.000
y	-0.496	4.099	0.000
z	0.000	0.000	2.460

<r²>	32.640
(<r²>)^1/2	5.713

All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for CHNCH₂ (2H-Azirine)