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	hartrees
Energy at 0K	-131.891905
Energy at 298.15K	-131.895086
HF Energy	-131.891905
Nuclear repulsion energy	64.841542

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3364	3050	1.59
2	A'	3236	2933	34.10
3	A'	1907	1729	26.65
4	A'	1641	1488	0.30
5	A'	1443	1308	14.52
6	A'	1180	1070	0.37
7	A'	1108	1005	59.61
8	A'	779	706	20.87
9	A"	3316	3005	28.61
10	A"	1210	1096	2.83
11	A"	1079	978	0.00
12	A"	904	819	16.75

Atom	x (Å)	y (Å)	z (Å)
N1	-0.852	-0.156	0.000
C2	0.000	0.727	0.000
C3	0.642	-0.528	0.000
H4	0.053	1.798	0.000
H5	1.029	-0.952	0.909
H6	1.029	-0.952	-0.909

	N1	C2	C3	H4	H5	H6
N1		1.2272	1.5401	2.1533	2.2363	2.2363
C2	1.2272		1.4099	1.0719	2.1696	2.1696
C3	1.5401	1.4099		2.3991	1.0756	1.0756
H4	2.1533	1.0719	2.3991		3.0565	3.0565
H5	2.2363	2.1696	1.0756	3.0565		1.8187
H6	2.2363	2.1696	1.0756	3.0565	1.8187

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.081	N1	C2	H4	138.873
N1	C3	C2	48.919	N1	C3	H5	116.387
N1	C3	H6	116.387	C2	N1	C3	60.000
C2	C3	N1	48.919	C2	C3	H5	121.011
C2	C3	H6	121.011	C3	C2	H4	150.046
H5	C3	H6	115.448

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

using model chemistry: HF/Def2TZVPP

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	-0.279
2	C	0.041
3	C	0.013
4	H	0.124
5	H	0.051
6	H	0.051

	x	y	z	Total
	2.030	1.364	0.000	2.445
CHELPG
AIM
ESP

	x	y	z
x	4.297	-0.435	0.000
y	-0.435	4.501	0.000
z	0.000	0.000	3.078

<r²>	32.631
(<r²>)^1/2	5.712

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

using model chemistry: HF/Def2TZVPP

States and conformations

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