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	hartrees
Energy at 0K	-131.353961
Energy at 298.15K	-131.356987
HF Energy	-131.065338
Nuclear repulsion energy	62.379516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3094	1.02
2	A'	3221	3010	5.26
3	A'	1660	1551	5.32
4	A'	1565	1463	0.71
5	A'	1244	1162	18.71
6	A'	1074	1004	18.25
7	A'	990	925	42.89
8	A'	644	602	3.13
9	A"	3325	3107	13.58
10	A"	1140	1065	1.71
11	A"	991	926	0.07
12	A"	824	770	27.44

Atom	x (Å)	y (Å)	z (Å)
N1	-0.896	-0.146	0.000
C2	0.000	0.757	0.000
C3	0.684	-0.563	0.000
H4	0.077	1.828	0.000
H5	1.046	-0.984	0.925
H6	1.046	-0.984	-0.925

	N1	C2	C3	H4	H5	H6
N1		1.2719	1.6344	2.2005	2.3090	2.3090
C2	1.2719		1.4866	1.0737	2.2320	2.2320
C3	1.6344	1.4866		2.4666	1.0791	1.0791
H4	2.2005	1.0737	2.4666		3.1149	3.1149
H5	2.3090	2.2320	1.0791	3.1149		1.8502
H6	2.3090	2.2320	1.0791	3.1149	1.8502

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	72.190	N1	C2	H4	139.330
N1	C3	C2	47.810	N1	C3	H5	115.096
N1	C3	H6	115.096	C2	N1	C3	60.000
C2	C3	N1	47.810	C2	C3	H5	120.067
C2	C3	H6	120.067	C3	C2	H4	148.479
H5	C3	H6	118.033

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

using model chemistry: CISD/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: CISD/3-21G*

States and conformations

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