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	hartrees
Energy at 0K	-130.979162
Energy at 298.15K	-130.982196
HF Energy	-130.979162
Nuclear repulsion energy	62.333377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3527	3100	35.36
2	A'	3387	2977	3.44
3	A'	1796	1578	0.12
4	A'	1622	1425	0.58
5	A'	1414	1243	8.29
6	A'	1131	994	26.81
7	A'	1066	937	9.19
8	A'	903	793	3.04
9	A"	3540	3112	1.08
10	A"	1170	1028	4.41
11	A"	1061	932	0.28
12	A"	812	713	12.83

Atom	x (Å)	y (Å)	z (Å)
N1	-0.883	-0.197	0.000
C2	0.000	0.771	0.000
C3	0.660	-0.535	0.000
H4	0.064	1.864	0.000
H5	1.077	-0.952	0.927
H6	1.077	-0.952	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.3105	1.5797	2.2682	2.2961	2.2961
C2	1.3105		1.4638	1.0947	2.2339	2.2339
C3	1.5797	1.4638		2.4724	1.0987	1.0987
H4	2.2682	1.0947	2.4724		3.1336	3.1336
H5	2.2961	2.2339	1.0987	3.1336		1.8538
H6	2.2961	2.2339	1.0987	3.1336	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	69.166	N1	C2	H4	140.973
N1	C3	C2	50.834	N1	C3	H5	116.878
N1	C3	H6	116.878	C2	N1	C3	60.000
C2	C3	N1	50.834	C2	C3	H5	120.670
C2	C3	H6	120.670	C3	C2	H4	149.860
H5	C3	H6	115.052

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

using model chemistry: mPW1PW91/STO-3G

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	-0.020
3	C	-0.122
4	H	0.123
5	H	0.088
6	H	0.088

	x	y	z	Total
	1.412	1.093	0.000	1.786
CHELPG
AIM
ESP

	x	y	z
x	1.879	-0.344	0.000
y	-0.344	2.465	0.000
z	0.000	0.000	1.216

<r²>	33.385
(<r²>)^1/2	5.778

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

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