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	hartrees
Energy at 0K	-132.298873
Energy at 298.15K	-132.301929
HF Energy	-131.846989
Nuclear repulsion energy	63.208153

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3118	0.88
2	A'	3141	3005	17.81
3	A'	1743	1667	7.55
4	A'	1518	1452	0.06
5	A'	1344	1285	7.73
6	A'	1055	1010	0.36
7	A'	1012	969	46.59
8	A'	702	672	9.40
9	A"	3236	3096	22.60
10	A"	1116	1068	2.18
11	A"	988	946	0.34
12	A"	788	754	16.08

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.170	0.000
C2	0.000	0.750	0.000
C3	0.660	-0.536	0.000
H4	0.043	1.843	0.000
H5	1.049	-0.967	0.931
H6	1.049	-0.967	-0.931

	N1	C2	C3	H4	H5	H6
N1		1.2680	1.5749	2.2115	2.2787	2.2787
C2	1.2680		1.4461	1.0936	2.2176	2.2176
C3	1.5749	1.4461		2.4581	1.0974	1.0974
H4	2.2115	1.0936	2.4581		3.1267	3.1267
H5	2.2787	2.2176	1.0974	3.1267		1.8625
H6	2.2787	2.2176	1.0974	3.1267	1.8625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.593	N1	C2	H4	138.812
N1	C3	C2	49.407	N1	C3	H5	115.866
N1	C3	H6	115.866	C2	N1	C3	60.000
C2	C3	N1	49.407	C2	C3	H5	120.737
C2	C3	H6	120.737	C3	C2	H4	150.595
H5	C3	H6	116.120

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

using model chemistry: CCD/cc-pVDZ

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

using model chemistry: CCD/cc-pVDZ

States and conformations

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