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	hartrees
Energy at 0K	-132.631585
Energy at 298.15K	-132.634652
HF Energy	-132.631585
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3268	3100	3.20
2	A'	3136	2975	23.61
3	A'	1779	1688	10.89
4	A'	1554	1474	0.01
5	A'	1349	1280	8.16
6	A'	1066	1011	2.59
7	A'	1026	973	54.57
8	A'	730	692	14.17
9	A"	3222	3056	27.47
10	A"	1144	1085	1.36
11	A"	1006	954	0.05
12	A"	794	754	14.90

Atom	x (Å)	y (Å)	z (Å)
N1	-0.863	-0.168	0.000
C2	0.000	0.743	0.000
C3	0.653	-0.531	0.000
H4	0.039	1.826	0.000
H5	1.043	-0.960	0.921
H6	1.043	-0.960	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2554	1.5591	2.1896	2.2607	2.2607
C2	1.2554		1.4317	1.0841	2.1992	2.1992
C3	1.5591	1.4317		2.4360	1.0886	1.0886
H4	2.1896	1.0841	2.4360		3.1014	3.1014
H5	2.2607	2.1992	1.0886	3.1014		1.8427
H6	2.2607	2.1992	1.0886	3.1014	1.8427

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.586	N1	C2	H4	138.635
N1	C3	C2	49.414	N1	C3	H5	116.131
N1	C3	H6	116.131	C2	N1	C3	60.000
C2	C3	N1	49.414	C2	C3	H5	120.927
C2	C3	H6	120.927	C3	C2	H4	150.779
H5	C3	H6	115.640

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

using model chemistry: wB97X-D/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	-0.312
2	C	0.068
3	C	-0.311
4	H	0.196
5	H	0.180
6	H	0.180

	x	y	z	Total
	1.836	1.309	0.000	2.254
CHELPG
AIM
ESP

	x	y	z
x	3.683	-0.532	0.000
y	-0.532	4.190	0.000
z	0.000	0.000	2.551

<r²>	33.000
(<r²>)^1/2	5.745

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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