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	hartrees
Energy at 0K	-132.526473
Energy at 298.15K	-132.529463
HF Energy	-132.526473
Nuclear repulsion energy	63.151579

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3113	2.65
2	A'	3043	3009	21.36
3	A'	1689	1669	7.54
4	A'	1467	1450	0.12
5	A'	1276	1261	6.23
6	A'	1008	997	0.05
7	A'	966	955	60.91
8	A'	672	665	13.92
9	A"	3132	3097	19.97
10	A"	1082	1070	0.99
11	A"	950	940	0.27
12	A"	762	753	18.78

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.172	0.000
C2	0.000	0.752	0.000
C3	0.662	-0.536	0.000
H4	0.036	1.844	0.000
H5	1.050	-0.967	0.930
H6	1.050	-0.967	-0.930

	N1	C2	C3	H4	H5	H6
N1		1.2703	1.5763	2.2111	2.2787	2.2787
C2	1.2703		1.4478	1.0931	2.2187	2.2187
C3	1.5763	1.4478		2.4613	1.0963	1.0963
H4	2.2111	1.0931	2.4613		3.1303	3.1303
H5	2.2787	2.2187	1.0963	3.1303		1.8601
H6	2.2787	2.2187	1.0963	3.1303	1.8601

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.547	N1	C2	H4	138.511
N1	C3	C2	49.453	N1	C3	H5	115.829
N1	C3	H6	115.829	C2	N1	C3	60.000
C2	C3	N1	49.453	C2	C3	H5	120.784
C2	C3	H6	120.784	C3	C2	H4	150.942
H5	C3	H6	116.065

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

using model chemistry: PBEPBE/6-31+G**

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	-0.181
2	C	-0.002
3	C	-0.316
4	H	0.161
5	H	0.169
6	H	0.169

	x	y	z	Total
	1.792	1.257	0.000	2.189
CHELPG
AIM
ESP

	x	y	z
x	4.628	-0.445	0.000
y	-0.445	4.764	0.000
z	0.000	0.000	3.181

<r²>	33.847
(<r²>)^1/2	5.818

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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