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	hartrees
Energy at 0K	-132.332077
Energy at 298.15K	-132.335113
HF Energy	-131.854215
Nuclear repulsion energy	63.120604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3254	0.69
2	A'	3133	3133	20.92
3	A'	1709	1709	8.90
4	A'	1512	1512	0.17
5	A'	1319	1319	7.39
6	A'	1053	1053	0.11
7	A'	1006	1006	47.99
8	A'	677	677	11.40
9	A"	3229	3229	18.00
10	A"	1103	1103	1.99
11	A"	979	979	0.53
12	A"	775	775	17.62

Atom	x (Å)	y (Å)	z (Å)
N1	-0.873	-0.171	0.000
C2	0.000	0.752	0.000
C3	0.663	-0.538	0.000
H4	0.040	1.842	0.000
H5	1.048	-0.966	0.930
H6	1.048	-0.966	-0.930

	N1	C2	C3	H4	H5	H6
N1		1.2708	1.5795	2.2104	2.2781	2.2781
C2	1.2708		1.4500	1.0904	2.2170	2.2170
C3	1.5795	1.4500		2.4594	1.0941	1.0941
H4	2.2104	1.0904	2.4594		3.1247	3.1247
H5	2.2781	2.2170	1.0941	3.1247		1.8602
H6	2.2781	2.2170	1.0941	3.1247	1.8602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.627	N1	C2	H4	138.694
N1	C3	C2	49.373	N1	C3	H5	115.685
N1	C3	H6	115.685	C2	N1	C3	60.000
C2	C3	N1	49.373	C2	C3	H5	120.613
C2	C3	H6	120.613	C3	C2	H4	150.679
H5	C3	H6	116.446

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

using model chemistry: CCSD=FULL/aug-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: CCSD=FULL/aug-cc-pVDZ

States and conformations

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