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	hartrees
Energy at 0K	-131.874955
Energy at 298.15K	-131.877976
HF Energy	-131.874955
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3290	3118	1.07
2	A'	3182	3016	4.81
3	A'	1659	1572	3.81
4	A'	1537	1457	1.08
5	A'	1225	1161	17.96
6	A'	1052	997	18.25
7	A'	988	937	60.09
8	A'	659	625	4.93
9	A"	3287	3116	11.70
10	A"	1124	1065	1.40
11	A"	979	928	0.01
12	A"	817	775	31.55

Atom	x (Å)	y (Å)	z (Å)
N1	-0.888	-0.154	0.000
C2	0.000	0.754	0.000
C3	0.676	-0.555	0.000
H4	0.074	1.827	0.000
H5	1.044	-0.974	0.927
H6	1.044	-0.974	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2702	1.6151	2.2019	2.2950	2.2950
C2	1.2702		1.4732	1.0752	2.2220	2.2220
C3	1.6151	1.4732		2.4565	1.0819	1.0819
H4	2.2019	1.0752	2.4565		3.1061	3.1061
H5	2.2950	2.2220	1.0819	3.1061		1.8536
H6	2.2950	2.2220	1.0819	3.1061	1.8536

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.697	N1	C2	H4	139.559
N1	C3	C2	48.303	N1	C3	H5	115.198
N1	C3	H6	115.198	C2	N1	C3	60.000
C2	C3	N1	48.303	C2	C3	H5	120.053
C2	C3	H6	120.053	C3	C2	H4	148.744
H5	C3	H6	117.880

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

using model chemistry: wB97X-D/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	-0.357
2	C	0.025
3	C	-0.396
4	H	0.248
5	H	0.240
6	H	0.240

	x	y	z	Total
	1.919	1.276	0.000	2.304
CHELPG
AIM
ESP

	x	y	z
x	3.408	-0.623	0.000
y	-0.623	3.962	0.000
z	0.000	0.000	2.236

<r²>	33.954
(<r²>)^1/2	5.827

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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