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	hartrees
Energy at 0K	-132.655898
Energy at 298.15K	-132.658946
HF Energy	-132.655898
Nuclear repulsion energy	63.848766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3202	3083	4.99
2	A'	3098	2982	29.01
3	A'	1756	1690	9.52
4	A'	1518	1462	0.13
5	A'	1329	1279	8.43
6	A'	1042	1003	0.57
7	A'	997	960	63.54
8	A'	705	679	15.64
9	A"	3186	3067	28.83
10	A"	1124	1082	1.20
11	A"	990	953	0.23
12	A"	792	762	16.86

Atom	x (Å)	y (Å)	z (Å)
N1	-0.863	-0.166	0.000
C2	0.000	0.742	0.000
C3	0.655	-0.532	0.000
H4	0.033	1.826	0.000
H5	1.039	-0.962	0.922
H6	1.039	-0.962	-0.922

	N1	C2	C3	H4	H5	H6
N1		1.2521	1.5614	2.1842	2.2587	2.2587
C2	1.2521		1.4320	1.0850	2.1981	2.1981
C3	1.5614	1.4320		2.4385	1.0873	1.0873
H4	2.1842	1.0850	2.4385		3.1039	3.1039
H5	2.2587	2.1981	1.0873	3.1039		1.8437
H6	2.2587	2.1981	1.0873	3.1039	1.8437

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.778	N1	C2	H4	138.200
N1	C3	C2	49.222	N1	C3	H5	115.870
N1	C3	H6	115.870	C2	N1	C3	60.000
C2	C3	N1	49.222	C2	C3	H5	120.882
C2	C3	H6	120.882	C3	C2	H4	151.021
H5	C3	H6	115.942

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

using model chemistry: B3PW91/6-311G*

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	-0.212
2	C	-0.033
3	C	-0.429
4	H	0.221
5	H	0.226
6	H	0.226

	x	y	z	Total
	1.764	1.283	0.000	2.181
CHELPG
AIM
ESP

	x	y	z
x	3.931	-0.519	0.000
y	-0.519	4.351	0.000
z	0.000	0.000	2.755

<r²>	33.110
(<r²>)^1/2	5.754

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

using model chemistry: B3PW91/6-311G*

States and conformations

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