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	hartrees
Energy at 0K	-132.430615
Energy at 298.15K	-132.433605
HF Energy	-132.324221
Nuclear repulsion energy	62.439844

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3301	3301	1.42
2	A'	3185	3185	8.72
3	A'	1632	1632	5.05
4	A'	1541	1541	0.68
5	A'	1254	1254	14.99
6	A'	1067	1067	11.47
7	A'	998	998	49.20
8	A'	603	603	5.97
9	A"	3290	3290	20.66
10	A"	1130	1130	0.87
11	A"	974	974	0.07
12	A"	796	796	24.35

Atom	x (Å)	y (Å)	z (Å)
N1	-0.890	-0.163	0.000
C2	0.000	0.761	0.000
C3	0.678	-0.551	0.000
H4	0.056	1.837	0.000
H5	1.051	-0.978	0.922
H6	1.051	-0.978	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2829	1.6156	2.2127	2.2986	2.2986
C2	1.2829		1.4776	1.0775	2.2321	2.2321
C3	1.6156	1.4776		2.4685	1.0826	1.0826
H4	2.2127	1.0775	2.4685		3.1255	3.1255
H5	2.2986	2.2321	1.0826	3.1255		1.8447
H6	2.2986	2.2321	1.0826	3.1255	1.8447

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.244	N1	C2	H4	139.073
N1	C3	C2	48.756	N1	C3	H5	115.417
N1	C3	H6	115.417	C2	N1	C3	60.000
C2	C3	N1	48.756	C2	C3	H5	120.561
C2	C3	H6	120.561	C3	C2	H4	149.684
H5	C3	H6	116.852

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

using model chemistry: B2PLYP/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	-0.294
2	C	0.060
3	C	-0.280
4	H	0.183
5	H	0.165
6	H	0.165

	x	y	z	Total
	1.962	1.312	0.000	2.360
CHELPG
AIM
ESP

	x	y	z
x	3.791	-0.590	0.000
y	-0.590	4.208	0.000
z	0.000	0.000	2.423

<r²>	34.299
(<r²>)^1/2	5.857

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

using model chemistry: B2PLYP/6-31G

States and conformations

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