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	hartrees
Energy at 0K	-132.629877
Energy at 298.15K	-132.632882
HF Energy	-132.629877
Nuclear repulsion energy	63.435004

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3089	7.71
2	A'	3035	2991	31.05
3	A'	1691	1667	7.61
4	A'	1477	1456	0.03
5	A'	1277	1259	8.93
6	A'	1011	997	0.37
7	A'	962	949	56.86
8	A'	669	660	13.17
9	A"	3122	3078	33.30
10	A"	1093	1077	1.38
11	A"	960	947	0.25
12	A"	774	763	15.58

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.166	0.000
C2	0.000	0.747	0.000
C3	0.660	-0.537	0.000
H4	0.040	1.834	0.000
H5	1.045	-0.965	0.926
H6	1.045	-0.965	-0.926

	N1	C2	C3	H4	H5	H6
N1		1.2611	1.5737	2.1972	2.2714	2.2714
C2	1.2611		1.4430	1.0878	2.2087	2.2087
C3	1.5737	1.4430		2.4502	1.0904	1.0904
H4	2.1972	1.0878	2.4502		3.1145	3.1145
H5	2.2714	2.2087	1.0904	3.1145		1.8520
H6	2.2714	2.2087	1.0904	3.1145	1.8520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.815	N1	C2	H4	138.481
N1	C3	C2	49.185	N1	C3	H5	115.803
N1	C3	H6	115.803	C2	N1	C3	60.000
C2	C3	N1	49.185	C2	C3	H5	120.708
C2	C3	H6	120.708	C3	C2	H4	150.704
H5	C3	H6	116.261

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

using model chemistry: B97D3/6-311G**

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	-0.211
2	C	0.047
3	C	-0.199
4	H	0.108
5	H	0.127
6	H	0.127

	x	y	z	Total
	1.691	1.237	0.000	2.095
CHELPG
AIM
ESP

	x	y	z
x	4.046	-0.530	0.000
y	-0.530	4.518	0.000
z	0.000	0.000	2.859

<r²>	33.405
(<r²>)^1/2	5.780

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

using model chemistry: B97D3/6-311G**

States and conformations

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