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	hartrees
Energy at 0K	-132.680658
Energy at 298.15K	-132.683732
HF Energy	-132.680658
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3233	3093	0.98
2	A'	3116	2981	23.60
3	A'	1763	1687	11.61
4	A'	1529	1463	0.40
5	A'	1330	1272	8.24
6	A'	1067	1021	1.73
7	A'	1016	972	52.95
8	A'	713	682	16.31
9	A"	3202	3063	18.25
10	A"	1131	1082	1.67
11	A"	1003	960	0.25
12	A"	800	765	17.96

Atom	x (Å)	y (Å)	z (Å)
N1	-0.861	-0.164	0.000
C2	0.000	0.738	0.000
C3	0.651	-0.532	0.000
H4	0.042	1.817	0.000
H5	1.039	-0.955	0.919
H6	1.039	-0.955	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2469	1.5563	2.1773	2.2539	2.2539
C2	1.2469		1.4270	1.0802	2.1887	2.1887
C3	1.5563	1.4270		2.4269	1.0835	1.0835
H4	2.1773	1.0802	2.4269		3.0864	3.0864
H5	2.2539	2.1887	1.0835	3.0864		1.8376
H6	2.2539	2.1887	1.0835	3.0864	1.8376

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.824	N1	C2	H4	138.550
N1	C3	C2	49.176	N1	C3	H5	116.109
N1	C3	H6	116.109	C2	N1	C3	60.000
C2	C3	N1	49.176	C2	C3	H5	120.736
C2	C3	H6	120.736	C3	C2	H4	150.626
H5	C3	H6	116.000

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

using model chemistry: wB97X-D/aug-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	-0.432
2	C	-0.278
3	C	-0.260
4	H	0.363
5	H	0.304
6	H	0.304

	x	y	z	Total
	1.850	1.279	0.000	2.248
CHELPG
AIM
ESP

	x	y	z
x	4.727	-0.396	0.000
y	-0.396	4.788	0.000
z	0.000	0.000	3.492

<r²>	33.033
(<r²>)^1/2	5.747

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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