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	hartrees
Energy at 0K	-132.521915
Energy at 298.15K	-132.524897
HF Energy	-132.521915
Nuclear repulsion energy	63.012763

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3129	3111	3.34
2	A'	3022	3004	19.78
3	A'	1683	1674	6.04
4	A'	1427	1419	0.04
5	A'	1275	1268	6.34
6	A'	984	978	2.36
7	A'	944	939	49.70
8	A'	673	669	12.50
9	A"	3117	3099	22.06
10	A"	1061	1055	1.05
11	A"	940	935	0.17
12	A"	762	758	13.27

Atom	x (Å)	y (Å)	z (Å)
N1	-0.874	-0.172	0.000
C2	0.000	0.752	0.000
C3	0.661	-0.537	0.000
H4	0.037	1.852	0.000
H5	1.055	-0.968	0.937
H6	1.055	-0.968	-0.937

	N1	C2	C3	H4	H5	H6
N1		1.2720	1.5776	2.2198	2.2871	2.2871
C2	1.2720		1.4492	1.1003	2.2247	2.2247
C3	1.5776	1.4492		2.4693	1.1036	1.1036
H4	2.2198	1.1003	2.4693		3.1407	3.1407
H5	2.2871	2.2247	1.1036	3.1407		1.8734
H6	2.2871	2.2247	1.1036	3.1407	1.8734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.523	N1	C2	H4	138.572
N1	C3	C2	49.477	N1	C3	H5	115.956
N1	C3	H6	115.956	C2	N1	C3	60.000
C2	C3	N1	49.477	C2	C3	H5	120.662
C2	C3	H6	120.662	C3	C2	H4	150.905
H5	C3	H6	116.150

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

using model chemistry: PBEPBE/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	-0.132
2	C	0.018
3	C	-0.008
4	H	0.022
5	H	0.050
6	H	0.050

	x	y	z	Total
	1.541	1.227	0.000	1.970
CHELPG
AIM
ESP

	x	y	z
x	3.792	-0.581	0.000
y	-0.581	4.438	0.000
z	0.000	0.000	2.788

<r²>	33.647
(<r²>)^1/2	5.801

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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