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	hartrees
Energy at 0K	-132.709240
Energy at 298.15K	-132.712270
HF Energy	-132.709240
Nuclear repulsion energy	63.714116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3187	3080	6.30
2	A'	3092	2987	28.94
3	A'	1746	1687	9.97
4	A'	1519	1468	0.06
5	A'	1309	1265	9.97
6	A'	1040	1005	0.64
7	A'	990	957	61.50
8	A'	678	655	14.38
9	A"	3179	3072	30.44
10	A"	1123	1085	1.33
11	A"	983	950	0.26
12	A"	789	762	15.99

Atom	x (Å)	y (Å)	z (Å)
N1	-0.867	-0.161	0.000
C2	0.000	0.742	0.000
C3	0.658	-0.536	0.000
H4	0.037	1.826	0.000
H5	1.040	-0.967	0.921
H6	1.040	-0.967	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2514	1.5704	2.1827	2.2656	2.2656
C2	1.2514		1.4377	1.0847	2.2023	2.2023
C3	1.5704	1.4377		2.4426	1.0863	1.0863
H4	2.1827	1.0847	2.4426		3.1072	3.1072
H5	2.2656	2.2023	1.0863	3.1072		1.8429
H6	2.2656	2.2023	1.0863	3.1072	1.8429

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.077	N1	C2	H4	138.120
N1	C3	C2	48.923	N1	C3	H5	115.837
N1	C3	H6	115.837	C2	N1	C3	60.000
C2	C3	N1	48.923	C2	C3	H5	120.875
C2	C3	H6	120.875	C3	C2	H4	150.803
H5	C3	H6	116.046

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

using model chemistry: B3LYP/6-311G*

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	-0.204
2	C	-0.033
3	C	-0.406
4	H	0.214
5	H	0.215
6	H	0.215

	x	y	z	Total
	1.762	1.267	0.000	2.170
CHELPG
AIM
ESP

	x	y	z
x	3.941	-0.540	0.000
y	-0.540	4.385	0.000
z	0.000	0.000	2.766

<r²>	33.313
(<r²>)^1/2	5.772

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

using model chemistry: B3LYP/6-311G*

States and conformations

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