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	hartrees
Energy at 0K	-132.370021
Energy at 298.15K	-132.373097
HF Energy	-131.852858
Nuclear repulsion energy	63.716095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3117	0.35
2	A'	3158	2992	15.78
3	A'	1729	1638	9.14
4	A'	1533	1453	0.01
5	A'	1339	1269	8.25
6	A'	1073	1017	0.04
7	A'	1027	973	47.78
8	A'	720	682	11.24
9	A"	3250	3079	16.58
10	A"	1130	1070	1.93
11	A"	1005	952	0.17
12	A"	812	769	12.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.170	0.000
C2	0.000	0.745	0.000
C3	0.655	-0.532	0.000
H4	0.042	1.824	0.000
H5	1.041	-0.956	0.921
H6	1.041	-0.956	-0.921

	N1	C2	C3	H4	H5	H6
N1		1.2600	1.5632	2.1908	2.2585	2.2585
C2	1.2600		1.4358	1.0792	2.1972	2.1972
C3	1.5632	1.4358		2.4346	1.0847	1.0847
H4	2.1908	1.0792	2.4346		3.0945	3.0945
H5	2.2585	2.1972	1.0847	3.0945		1.8413
H6	2.2585	2.1972	1.0847	3.0945	1.8413

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.536	N1	C2	H4	138.833
N1	C3	C2	49.464	N1	C3	H5	115.889
N1	C3	H6	115.889	C2	N1	C3	60.000
C2	C3	N1	49.464	C2	C3	H5	120.688
C2	C3	H6	120.688	C3	C2	H4	150.630
H5	C3	H6	116.163

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

using model chemistry: QCISD/6-31G(2df,p)

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: QCISD/6-31G(2df,p)

States and conformations

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