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	hartrees
Energy at 0K	-131.840179
Energy at 298.15K	-131.843106
HF Energy	-131.840179
Nuclear repulsion energy	61.999974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3185	4.08
2	A'	3101	3101	9.61
3	A'	1573	1573	3.33
4	A'	1484	1484	0.57
5	A'	1156	1156	17.77
6	A'	982	982	7.97
7	A'	920	920	59.40
8	A'	604	604	4.80
9	A"	3209	3209	19.32
10	A"	1081	1081	1.15
11	A"	936	936	0.10
12	A"	781	781	26.91

Atom	x (Å)	y (Å)	z (Å)
N1	-0.899	-0.153	0.000
C2	0.000	0.763	0.000
C3	0.688	-0.562	0.000
H4	0.075	1.842	0.000
H5	1.047	-0.987	0.934
H6	1.047	-0.987	-0.934

	N1	C2	C3	H4	H5	H6
N1		1.2842	1.6390	2.2209	2.3143	2.3143
C2	1.2842		1.4935	1.0818	2.2432	2.2432
C3	1.6390	1.4935		2.4818	1.0870	1.0870
H4	2.2209	1.0818	2.4818		3.1341	3.1341
H5	2.3143	2.2432	1.0870	3.1341		1.8679
H6	2.3143	2.2432	1.0870	3.1341	1.8679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.874	N1	C2	H4	139.518
N1	C3	C2	48.126	N1	C3	H5	114.681
N1	C3	H6	114.681	C2	N1	C3	60.000
C2	C3	N1	48.126	C2	C3	H5	119.923
C2	C3	H6	119.923	C3	C2	H4	148.608
H5	C3	H6	118.459

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

using model chemistry: B97D3/3-21G*

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	0.045
3	C	-0.364
4	H	0.218
5	H	0.225
6	H	0.225

	x	y	z	Total
	1.772	1.189	0.000	2.134
CHELPG
AIM
ESP

	x	y	z
x	3.465	-0.643	0.000
y	-0.643	4.084	0.000
z	0.000	0.000	2.286

<r²>	34.467
(<r²>)^1/2	5.871

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

using model chemistry: B97D3/3-21G*

States and conformations

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