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	hartrees
Energy at 0K	-132.696232
Energy at 298.15K	-132.699305
HF Energy	-132.696232
Nuclear repulsion energy	64.127413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3227	3227	1.38
2	A'	3116	3116	24.03
3	A'	1765	1765	10.00
4	A'	1517	1517	0.20
5	A'	1337	1337	7.95
6	A'	1063	1063	0.04
7	A'	1011	1011	55.66
8	A'	719	719	15.96
9	A"	3204	3204	18.25
10	A"	1122	1122	1.66
11	A"	996	996	0.12
12	A"	818	818	16.65

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.166	0.000
C2	0.000	0.738	0.000
C3	0.650	-0.530	0.000
H4	0.040	1.818	0.000
H5	1.038	-0.954	0.919
H6	1.038	-0.954	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2472	1.5532	2.1786	2.2512	2.2512
C2	1.2472		1.4251	1.0811	2.1876	2.1876
C3	1.5532	1.4251		2.4263	1.0838	1.0838
H4	2.1786	1.0811	2.4263		3.0866	3.0866
H5	2.2512	2.1876	1.0838	3.0866		1.8374
H6	2.2512	2.1876	1.0838	3.0866	1.8374

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.716	N1	C2	H4	138.568
N1	C3	C2	49.284	N1	C3	H5	116.097
N1	C3	H6	116.097	C2	N1	C3	60.000
C2	C3	N1	49.284	C2	C3	H5	120.772
C2	C3	H6	120.772	C3	C2	H4	150.717
H5	C3	H6	115.928

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

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.182
2	C	-0.024
3	C	-0.102
4	H	0.140
5	H	0.084
6	H	0.084

	x	y	z	Total
	1.794	1.269	0.000	2.198
CHELPG
AIM
ESP

	x	y	z
x	4.385	-0.456	0.000
y	-0.456	4.656	0.000
z	0.000	0.000	3.204

<r²>	32.969
(<r²>)^1/2	5.742

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

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

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