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	hartrees
Energy at 0K	-132.460936
Energy at 298.15K	-132.463981
HF Energy	-132.460936
Nuclear repulsion energy	62.995080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3168	0.81
2	A'	3178	3038	9.37
3	A'	1703	1628	6.39
4	A'	1544	1476	0.53
5	A'	1295	1237	11.59
6	A'	1081	1033	13.97
7	A'	1018	973	57.94
8	A'	672	643	8.74
9	A"	3280	3135	20.78
10	A"	1133	1083	0.86
11	A"	988	944	0.00
12	A"	814	778	26.92

Atom	x (Å)	y (Å)	z (Å)
N1	-0.879	-0.166	0.000
C2	0.000	0.754	0.000
C3	0.667	-0.543	0.000
H4	0.054	1.831	0.000
H5	1.050	-0.969	0.921
H6	1.050	-0.969	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2732	1.5915	2.2044	2.2833	2.2833
C2	1.2732		1.4587	1.0778	2.2178	2.2178
C3	1.5915	1.4587		2.4516	1.0842	1.0842
H4	2.2044	1.0778	2.4516		3.1107	3.1107
H5	2.2833	2.2178	1.0842	3.1107		1.8413
H6	2.2833	2.2178	1.0842	3.1107	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.892	N1	C2	H4	139.179
N1	C3	C2	49.108	N1	C3	H5	115.854
N1	C3	H6	115.854	C2	N1	C3	60.000
C2	C3	N1	49.108	C2	C3	H5	120.713
C2	C3	H6	120.713	C3	C2	H4	149.929
H5	C3	H6	116.236

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

using model chemistry: PBE1PBE/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	-0.305
2	C	0.052
3	C	-0.334
4	H	0.205
5	H	0.191
6	H	0.191

	x	y	z	Total
	1.970	1.337	0.000	2.381
CHELPG
AIM
ESP

	x	y	z
x	3.779	-0.547	0.000
y	-0.547	4.188	0.000
z	0.000	0.000	2.428

<r²>	33.763
(<r²>)^1/2	5.811

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

using model chemistry: PBE1PBE/6-31G

States and conformations

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