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	hartrees
Energy at 0K	-22.306077
Energy at 298.15K	-22.309230
HF Energy	-22.306077
Nuclear repulsion energy	34.016398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3419	3070	4.16
2	A'	3292	2956	50.21
3	A'	1904	1710	35.21
4	A'	1642	1474	0.06
5	A'	1461	1312	13.33
6	A'	1151	1034	0.23
7	A'	1106	994	66.85
8	A'	771	692	20.87
9	A"	3380	3035	54.21
10	A"	1189	1068	2.96
11	A"	1063	955	0.07
12	A"	875	785	20.43

Atom	x (Å)	y (Å)	z (Å)
N1	-0.863	-0.165	0.000
C2	0.000	0.741	0.000
C3	0.653	-0.532	0.000
H4	0.044	1.820	0.000
H5	1.041	-0.961	0.917
H6	1.041	-0.961	-0.917

	N1	C2	C3	H4	H5	H6
N1		1.2508	1.5595	2.1820	2.2584	2.2584
C2	1.2508		1.4304	1.0801	2.1955	2.1955
C3	1.5595	1.4304		2.4296	1.0845	1.0845
H4	2.1820	1.0801	2.4296		3.0933	3.0933
H5	2.2584	2.1955	1.0845	3.0933		1.8348
H6	2.2584	2.1955	1.0845	3.0933	1.8348

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.773	N1	C2	H4	138.699
N1	C3	C2	49.227	N1	C3	H5	116.172
N1	C3	H6	116.172	C2	N1	C3	60.000
C2	C3	N1	49.227	C2	C3	H5	121.005
C2	C3	H6	121.005	C3	C2	H4	150.528
H5	C3	H6	115.538

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

using model chemistry: HF/CEP-31G*

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	-0.036
2	C	-0.255
3	C	-0.266
4	H	0.252
5	H	0.153
6	H	0.153

	x	y	z	Total
	2.175	1.402	0.000	2.587
CHELPG
AIM
ESP

	x	y	z
x	3.921	-0.491	0.000
y	-0.491	4.217	0.000
z	0.000	0.000	2.379

<r²>	29.046
(<r²>)^1/2	5.389

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

using model chemistry: HF/CEP-31G*

States and conformations

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