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	hartrees
Energy at 0K	-131.887130
Energy at 298.15K	-131.890315
HF Energy	-131.887130
Nuclear repulsion energy	64.815956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3362	3060	2.02
2	A'	3232	2941	34.52
3	A'	1907	1736	25.92
4	A'	1640	1492	0.28
5	A'	1443	1313	15.05
6	A'	1178	1073	0.33
7	A'	1108	1009	59.78
8	A'	779	709	20.11
9	A"	3311	3013	30.41
10	A"	1208	1099	2.68
11	A"	1078	981	0.00
12	A"	902	821	16.48

Atom	x (Å)	y (Å)	z (Å)
N1	-0.853	-0.156	0.000
C2	0.000	0.728	0.000
C3	0.643	-0.528	0.000
H4	0.054	1.798	0.000
H5	1.029	-0.953	0.909
H6	1.029	-0.953	-0.909

	N1	C2	C3	H4	H5	H6
N1		1.2279	1.5407	2.1541	2.2368	2.2368
C2	1.2279		1.4105	1.0718	2.1703	2.1703
C3	1.5407	1.4105		2.3994	1.0757	1.0757
H4	2.1541	1.0718	2.3994		3.0570	3.0570
H5	2.2368	2.1703	1.0757	3.0570		1.8190
H6	2.2368	2.1703	1.0757	3.0570	1.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.073	N1	C2	H4	138.913
N1	C3	C2	48.927	N1	C3	H5	116.377
N1	C3	H6	116.377	C2	N1	C3	60.000
C2	C3	N1	48.927	C2	C3	H5	121.014
C2	C3	H6	121.014	C3	C2	H4	150.013
H5	C3	H6	115.449

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

using model chemistry: HF/cc-pVTZ

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	-0.183
2	C	-0.053
3	C	-0.142
4	H	0.156
5	H	0.111
6	H	0.111

	x	y	z	Total
	2.007	1.370	0.000	2.430
CHELPG
AIM
ESP

	x	y	z
x	4.120	-0.454	0.000
y	-0.454	4.399	0.000
z	0.000	0.000	2.974

<r²>	32.604
(<r²>)^1/2	5.710

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

using model chemistry: HF/cc-pVTZ

States and conformations

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