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	hartrees
Energy at 0K	-131.922652
Energy at 298.15K	-131.925642
HF Energy	-131.922652
Nuclear repulsion energy	62.446300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3247	3133	1.65
2	A'	3155	3045	6.91
3	A'	1634	1576	4.20
4	A'	1524	1471	0.52
5	A'	1199	1157	17.78
6	A'	1025	989	10.12
7	A'	960	927	58.51
8	A'	630	608	4.77
9	A"	3259	3145	15.37
10	A"	1107	1069	1.42
11	A"	961	927	0.04
12	A"	811	783	25.73

Atom	x (Å)	y (Å)	z (Å)
N1	-0.894	-0.150	0.000
C2	0.000	0.757	0.000
C3	0.681	-0.560	0.000
H4	0.077	1.831	0.000
H5	1.045	-0.982	0.927
H6	1.045	-0.982	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2727	1.6272	2.2052	2.3048	2.3048
C2	1.2727		1.4821	1.0768	2.2307	2.2307
C3	1.6272	1.4821		2.4656	1.0822	1.0822
H4	2.2052	1.0768	2.4656		3.1161	3.1161
H5	2.3048	2.2307	1.0822	3.1161		1.8547
H6	2.3048	2.2307	1.0822	3.1161	1.8547

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.957	N1	C2	H4	139.492
N1	C3	C2	48.043	N1	C3	H5	115.085
N1	C3	H6	115.085	C2	N1	C3	60.000
C2	C3	N1	48.043	C2	C3	H5	120.093
C2	C3	H6	120.093	C3	C2	H4	148.551
H5	C3	H6	117.950

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

using model chemistry: B3LYPultrafine/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	-0.350
2	C	0.056
3	C	-0.352
4	H	0.213
5	H	0.217
6	H	0.217

	x	y	z	Total
	1.812	1.227	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	3.411	-0.639	0.000
y	-0.639	4.013	0.000
z	0.000	0.000	2.247

<r²>	34.199
(<r²>)^1/2	5.848

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

using model chemistry: B3LYPultrafine/3-21G

States and conformations

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