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	hartrees
Energy at 0K	-131.854943
Energy at 298.15K	-131.858132
HF Energy	-131.854943
Nuclear repulsion energy	64.761918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3062	2.36
2	A'	3238	2932	31.93
3	A'	1919	1737	24.72
4	A'	1643	1488	0.01
5	A'	1455	1318	13.75
6	A'	1181	1069	0.04
7	A'	1115	1010	55.01
8	A'	796	721	19.29
9	A"	3321	3007	32.90
10	A"	1210	1096	2.86
11	A"	1082	980	0.00
12	A"	910	824	11.07

Atom	x (Å)	y (Å)	z (Å)
N1	-0.853	-0.158	0.000
C2	0.000	0.729	0.000
C3	0.642	-0.527	0.000
H4	0.054	1.800	0.000
H5	1.032	-0.953	0.910
H6	1.032	-0.953	-0.910

	N1	C2	C3	H4	H5	H6
N1		1.2302	1.5397	2.1580	2.2393	2.2393
C2	1.2302		1.4106	1.0728	2.1730	2.1730
C3	1.5397	1.4106		2.4007	1.0781	1.0781
H4	2.1580	1.0728	2.4007		3.0601	3.0601
H5	2.2393	2.1730	1.0781	3.0601		1.8209
H6	2.2393	2.1730	1.0781	3.0601	1.8209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.951	N1	C2	H4	139.004
N1	C3	C2	49.048	N1	C3	H5	116.506
N1	C3	H6	116.506	C2	N1	C3	60.000
C2	C3	N1	49.048	C2	C3	H5	121.068
C2	C3	H6	121.068	C3	C2	H4	150.044
H5	C3	H6	115.241

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

using model chemistry: HF/6-31G(2df,p)

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	-0.191
2	C	-0.035
3	C	-0.260
4	H	0.195
5	H	0.146
6	H	0.146

	x	y	z	Total
	1.962	1.379	0.000	2.398
CHELPG
AIM
ESP

	x	y	z
x	3.753	-0.480	0.000
y	-0.480	4.152	0.000
z	0.000	0.000	2.699

<r²>	32.506
(<r²>)^1/2	5.701

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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