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	hartrees
Energy at 0K	-131.932995
Energy at 298.15K	-131.936005
HF Energy	-131.932995
Nuclear repulsion energy	63.662125

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3095	1.86
2	A'	3048	2991	16.76
3	A'	1731	1699	5.21
4	A'	1475	1447	0.13
5	A'	1322	1297	5.58
6	A'	1012	993	0.03
7	A'	975	957	60.84
8	A'	709	696	14.70
9	A"	3134	3075	18.67
10	A"	1091	1071	0.64
11	A"	964	946	0.13
12	A"	765	751	13.45

Atom	x (Å)	y (Å)	z (Å)
N1	-0.862	-0.175	0.000
C2	0.000	0.746	0.000
C3	0.652	-0.528	0.000
H4	0.029	1.841	0.000
H5	1.048	-0.959	0.929
H6	1.048	-0.959	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2616	1.5544	2.2042	2.2644	2.2644
C2	1.2616		1.4306	1.0955	2.2065	2.2065
C3	1.5544	1.4306		2.4492	1.0983	1.0983
H4	2.2042	1.0955	2.4492		3.1213	3.1213
H5	2.2644	2.2065	1.0983	3.1213		1.8580
H6	2.2644	2.2065	1.0983	3.1213	1.8580

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.207	N1	C2	H4	138.389
N1	C3	C2	49.793	N1	C3	H5	116.153
N1	C3	H6	116.153	C2	N1	C3	60.000
C2	C3	N1	49.793	C2	C3	H5	120.937
C2	C3	H6	120.937	C3	C2	H4	151.404
H5	C3	H6	115.516

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

using model chemistry: LSDA/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	-0.276
2	C	0.068
3	C	-0.348
4	H	0.187
5	H	0.185
6	H	0.185

	x	y	z	Total
	1.692	1.256	0.000	2.107
CHELPG
AIM
ESP

	x	y	z
x	3.658	-0.548	0.000
y	-0.548	4.260	0.000
z	0.000	0.000	2.620

<r²>	33.127
(<r²>)^1/2	5.756

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

using model chemistry: LSDA/6-31G*

States and conformations

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