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	hartrees
Energy at 0K	-132.675668
Energy at 298.15K	-132.678730
HF Energy	-132.675668
Nuclear repulsion energy	63.979826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3079	2.26
2	A'	3098	2979	24.49
3	A'	1751	1684	9.74
4	A'	1505	1447	0.14
5	A'	1321	1271	8.68
6	A'	1052	1012	0.10
7	A'	999	961	55.23
8	A'	706	679	14.86
9	A"	3185	3063	19.69
10	A"	1114	1071	1.56
11	A"	988	950	0.15
12	A"	809	778	16.46

Atom	x (Å)	y (Å)	z (Å)
N1	-0.862	-0.165	0.000
C2	0.000	0.740	0.000
C3	0.653	-0.532	0.000
H4	0.042	1.821	0.000
H5	1.039	-0.957	0.921
H6	1.039	-0.957	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2494	1.5586	2.1820	2.2557	2.2557
C2	1.2494		1.4293	1.0824	2.1918	2.1918
C3	1.5586	1.4293		2.4311	1.0849	1.0849
H4	2.1820	1.0824	2.4311		3.0916	3.0916
H5	2.2557	2.1918	1.0849	3.0916		1.8410
H6	2.2557	2.1918	1.0849	3.0916	1.8410

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.799	N1	C2	H4	138.594
N1	C3	C2	49.201	N1	C3	H5	115.996
N1	C3	H6	115.996	C2	N1	C3	60.000
C2	C3	N1	49.201	C2	C3	H5	120.723
C2	C3	H6	120.723	C3	C2	H4	150.608
H5	C3	H6	116.096

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.141
2	C	-0.022
3	C	-0.140
4	H	0.107
5	H	0.098
6	H	0.098

	x	y	z	Total
	1.770	1.264	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	4.217	-0.485	0.000
y	-0.485	4.570	0.000
z	0.000	0.000	3.111

<r²>	33.028
(<r²>)^1/2	5.747

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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