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	hartrees
Energy at 0K	-131.945809
Energy at 298.15K	-131.948809
HF Energy	-131.945809
Nuclear repulsion energy	63.515017

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3105	0.36
2	A'	3036	3002	17.23
3	A'	1711	1691	5.28
4	A'	1427	1411	0.94
5	A'	1300	1285	4.77
6	A'	1000	989	0.11
7	A'	959	948	57.47
8	A'	686	678	15.91
9	A"	3132	3097	11.47
10	A"	1060	1049	1.25
11	A"	946	935	0.37
12	A"	761	752	18.68

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.174	0.000
C2	0.000	0.746	0.000
C3	0.654	-0.531	0.000
H4	0.031	1.845	0.000
H5	1.048	-0.961	0.934
H6	1.048	-0.961	-0.934

	N1	C2	C3	H4	H5	H6
N1		1.2624	1.5601	2.2085	2.2695	2.2695
C2	1.2624		1.4346	1.0992	2.2103	2.2103
C3	1.5601	1.4346		2.4558	1.1014	1.1014
H4	2.2085	1.0992	2.4558		3.1272	3.1272
H5	2.2695	2.2103	1.1014	3.1272		1.8683
H6	2.2695	2.2103	1.1014	3.1272	1.8683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.352	N1	C2	H4	138.411
N1	C3	C2	49.648	N1	C3	H5	115.954
N1	C3	H6	115.954	C2	N1	C3	60.000
C2	C3	N1	49.648	C2	C3	H5	120.723
C2	C3	H6	120.723	C3	C2	H4	151.237
H5	C3	H6	116.019

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

using model chemistry: LSDA/aug-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	-0.286
2	C	0.442
3	C	0.891
4	H	-0.219
5	H	-0.414
6	H	-0.414

	x	y	z	Total
	1.772	1.260	0.000	2.175
CHELPG
AIM
ESP

	x	y	z
x	4.883	-0.427	0.000
y	-0.427	5.023	0.000
z	0.000	0.000	3.630

<r²>	33.590
(<r²>)^1/2	5.796

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

using model chemistry: LSDA/aug-cc-pVDZ

States and conformations

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