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	hartrees
Energy at 0K	-132.543106
Energy at 298.15K	-132.546090
HF Energy	-132.543106
Nuclear repulsion energy	63.294883

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3116	3084	7.12
2	A'	3024	2993	28.51
3	A'	1689	1671	6.42
4	A'	1470	1454	0.07
5	A'	1277	1264	7.70
6	A'	994	984	1.73
7	A'	954	944	60.59
8	A'	671	664	13.95
9	A"	3111	3079	29.54
10	A"	1089	1077	1.04
11	A"	956	946	0.34
12	A"	755	747	16.33

Atom	x (Å)	y (Å)	z (Å)
N1	-0.870	-0.169	0.000
C2	0.000	0.749	0.000
C3	0.661	-0.536	0.000
H4	0.030	1.841	0.000
H5	1.047	-0.969	0.929
H6	1.047	-0.969	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2644	1.5751	2.2023	2.2754	2.2754
C2	1.2644		1.4450	1.0930	2.2153	2.2153
C3	1.5751	1.4450		2.4598	1.0947	1.0947
H4	2.2023	1.0930	2.4598		3.1293	3.1293
H5	2.2754	2.2153	1.0947	3.1293		1.8578
H6	2.2754	2.2153	1.0947	3.1293	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.732	N1	C2	H4	138.084
N1	C3	C2	49.268	N1	C3	H5	115.749
N1	C3	H6	115.749	C2	N1	C3	60.000
C2	C3	N1	49.268	C2	C3	H5	120.825
C2	C3	H6	120.825	C3	C2	H4	151.183
H5	C3	H6	116.102

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

using model chemistry: PBEPBEultrafine/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	-0.185
2	C	-0.037
3	C	-0.429
4	H	0.210
5	H	0.220
6	H	0.220

	x	y	z	Total
	1.655	1.237	0.000	2.066
CHELPG
AIM
ESP

	x	y	z
x	3.998	-0.546	0.000
y	-0.546	4.484	0.000
z	0.000	0.000	2.837

<r²>	33.565
(<r²>)^1/2	5.794

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

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

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