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	hartrees
Energy at 0K	-132.514075
Energy at 298.15K	-132.517120
HF Energy	-131.886892
Nuclear repulsion energy	63.762310

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3228	3111
2	A'	3140	3026
3	A'	1699	1638
4	A'	1527	1471
5	A'	1309	1262
6	A'	1059	1021
7	A'	1008	971
8	A'	675	651
9	A"	3206	3090
10	A"	1115	1074
11	A"	996	959
12	A"	791	762

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.168	0.000
C2	0.000	0.745	0.000
C3	0.658	-0.533	0.000
H4	0.043	1.820	0.000
H5	1.034	-0.957	0.919
H6	1.034	-0.957	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2577	1.5663	2.1862	2.2526	2.2526
C2	1.2577		1.4371	1.0765	2.1931	2.1931
C3	1.5663	1.4371		2.4322	1.0798	1.0798
H4	2.1862	1.0765	2.4322		3.0886	3.0886
H5	2.2526	2.1931	1.0798	3.0886		1.8380
H6	2.2526	2.1931	1.0798	3.0886	1.8380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.717	N1	C2	H4	138.838
N1	C3	C2	49.283	N1	C3	H5	115.482
N1	C3	H6	115.482	C2	N1	C3	60.000
C2	C3	N1	49.283	C2	C3	H5	120.574
C2	C3	H6	120.574	C3	C2	H4	150.445
H5	C3	H6	116.668

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

using model chemistry: CCSD(T)=FULL/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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All results from a given calculation for CHNCH2 (2H-Azirine)

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

States and conformations

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