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	hartrees
Energy at 0K	-132.636548
Energy at 298.15K	-132.639593
HF Energy	-132.636548
Nuclear repulsion energy	63.575735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3215	3103	1.82
2	A'	3097	2988	20.47
3	A'	1753	1692	8.93
4	A'	1480	1428	0.15
5	A'	1329	1282	7.19
6	A'	1031	995	0.88
7	A'	988	954	54.56
8	A'	706	682	14.05
9	A"	3193	3081	21.61
10	A"	1098	1059	1.25
11	A"	975	941	0.11
12	A"	797	769	14.47

Atom	x (Å)	y (Å)	z (Å)
N1	-0.866	-0.169	0.000
C2	0.000	0.745	0.000
C3	0.654	-0.533	0.000
H4	0.040	1.837	0.000
H5	1.048	-0.961	0.929
H6	1.048	-0.961	-0.929

	N1	C2	C3	H4	H5	H6
N1		1.2594	1.5635	2.2010	2.2703	2.2703
C2	1.2594		1.4358	1.0923	2.2075	2.2075
C3	1.5635	1.4358		2.4480	1.0961	1.0961
H4	2.2010	1.0923	2.4480		3.1157	3.1157
H5	2.2703	2.2075	1.0961	3.1157		1.8578
H6	2.2703	2.2075	1.0961	3.1157	1.8578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.567	N1	C2	H4	138.641
N1	C3	C2	49.433	N1	C3	H5	116.116
N1	C3	H6	116.116	C2	N1	C3	60.000
C2	C3	N1	49.433	C2	C3	H5	120.768
C2	C3	H6	120.768	C3	C2	H4	150.792
H5	C3	H6	115.884

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.157
2	C	0.011
3	C	-0.017
4	H	0.041
5	H	0.061
6	H	0.061

	x	y	z	Total
	1.664	1.279	0.000	2.099
CHELPG
AIM
ESP

	x	y	z
x	3.740	-0.553	0.000
y	-0.553	4.308	0.000
z	0.000	0.000	2.714

<r²>	33.198
(<r²>)^1/2	5.762

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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