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	hartrees
Energy at 0K	-132.690166
Energy at 298.15K	-132.693244
HF Energy	-132.690166
Nuclear repulsion energy	64.142948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3224	1.12
2	A'	3111	3111	23.62
3	A'	1765	1765	10.40
4	A'	1517	1517	0.37
5	A'	1338	1338	7.64
6	A'	1065	1065	0.10
7	A'	1013	1013	55.20
8	A'	722	722	16.06
9	A"	3198	3198	17.72
10	A"	1122	1122	1.70
11	A"	997	997	0.16
12	A"	817	817	17.48

Atom	x (Å)	y (Å)	z (Å)
N1	-0.859	-0.166	0.000
C2	0.000	0.738	0.000
C3	0.650	-0.529	0.000
H4	0.040	1.818	0.000
H5	1.038	-0.954	0.918
H6	1.038	-0.954	-0.918

	N1	C2	C3	H4	H5	H6
N1		1.2473	1.5522	2.1785	2.2502	2.2502
C2	1.2473		1.4245	1.0810	2.1874	2.1874
C3	1.5522	1.4245		2.4258	1.0838	1.0838
H4	2.1785	1.0810	2.4258		3.0866	3.0866
H5	2.2502	2.1874	1.0838	3.0866		1.8370
H6	2.2502	2.1874	1.0838	3.0866	1.8370

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.684	N1	C2	H4	138.567
N1	C3	C2	49.316	N1	C3	H5	116.086
N1	C3	H6	116.086	C2	N1	C3	60.000
C2	C3	N1	49.316	C2	C3	H5	120.806
C2	C3	H6	120.806	C3	C2	H4	150.749
H5	C3	H6	115.878

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

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	-0.667
2	C	0.433
3	C	-0.174
4	H	0.181
5	H	0.113
6	H	0.113

	x	y	z	Total
	1.829	1.265	0.000	2.224
CHELPG
AIM
ESP

	x	y	z
x	4.635	-0.386	0.000
y	-0.386	4.706	0.000
z	0.000	0.000	3.410

<r²>	33.007
(<r²>)^1/2	5.745

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

using model chemistry: mPW1PW91/6-311+G(3df,2p)

States and conformations

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