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	hartrees
Energy at 0K	-131.735503
Energy at 298.15K
HF Energy	-131.629195
Nuclear repulsion energy	62.191604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3280	1.48
2	A'	3192	3192	5.44
3	A'	1593	1593	2.78
4	A'	1515	1515	1.94
5	A'	1195	1195	19.56
6	A'	1029	1029	15.62
7	A'	955	955	49.05
8	A'	606	606	3.34
9	A"	3301	3301	12.96
10	A"	1115	1115	1.29
11	A"	966	966	0.15
12	A"	806	806	26.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.898	-0.152	0.000
C2	0.000	0.761	0.000
C3	0.687	-0.562	0.000
H4	0.074	1.833	0.000
H5	1.045	-0.984	0.927
H6	1.045	-0.984	-0.927

	N1	C2	C3	H4	H5	H6
N1		1.2804	1.6367	2.2099	2.3075	2.3075
C2	1.2804		1.4908	1.0743	2.2350	2.2350
C3	1.6367	1.4908		2.4721	1.0794	1.0794
H4	2.2099	1.0743	2.4721		3.1200	3.1200
H5	2.3075	2.2350	1.0794	3.1200		1.8538
H6	2.3075	2.2350	1.0794	3.1200	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	71.947	N1	C2	H4	139.441
N1	C3	C2	48.053	N1	C3	H5	114.774
N1	C3	H6	114.774	C2	N1	C3	60.000
C2	C3	N1	48.053	C2	C3	H5	119.965
C2	C3	H6	119.965	C3	C2	H4	148.612
H5	C3	H6	118.347

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

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