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	hartrees
Energy at 0K	-132.691421
Energy at 298.15K	-132.694498
HF Energy	-132.691421
Nuclear repulsion energy	64.106943

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3223	3092	1.81
2	A'	3114	2987	24.55
3	A'	1765	1693	10.18
4	A'	1515	1453	0.16
5	A'	1336	1281	8.51
6	A'	1061	1018	0.04
7	A'	1010	968	55.54
8	A'	719	690	15.42
9	A"	3200	3070	19.79
10	A"	1121	1075	1.56
11	A"	996	956	0.14
12	A"	815	782	16.34

Atom	x (Å)	y (Å)	z (Å)
N1	-0.860	-0.165	0.000
C2	0.000	0.738	0.000
C3	0.650	-0.530	0.000
H4	0.042	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		1.2476	1.5540	2.1793	2.2517	2.2517
C2	1.2476		1.4257	1.0809	2.1881	2.1881
C3	1.5540	1.4257		2.4263	1.0837	1.0837
H4	2.1793	1.0809	2.4263		3.0864	3.0864
H5	2.2517	2.1881	1.0837	3.0864		1.8377
H6	2.2517	2.1881	1.0837	3.0864	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.723	N1	C2	H4	138.639
N1	C3	C2	49.277	N1	C3	H5	116.085
N1	C3	H6	116.085	C2	N1	C3	60.000
C2	C3	N1	49.277	C2	C3	H5	120.762
C2	C3	H6	120.762	C3	C2	H4	150.638
H5	C3	H6	115.954

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

using model chemistry: mPW1PW91/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	-0.138
2	C	-0.023
3	C	-0.130
4	H	0.105
5	H	0.093
6	H	0.093

	x	y	z	Total
	1.773	1.273	0.000	2.182
CHELPG
AIM
ESP

	x	y	z
x	4.189	-0.477	0.000
y	-0.477	4.538	0.000
z	0.000	0.000	3.094

<r²>	32.932
(<r²>)^1/2	5.739

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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