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	hartrees
Energy at 0K	-132.422916
Energy at 298.15K	-132.425984
HF Energy	-131.884397
Nuclear repulsion energy	63.836588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3101	0.37
2	A'	3131	2986	19.35
3	A'	1727	1647	10.32
4	A'	1533	1462	0.34
5	A'	1334	1272	8.04
6	A'	1073	1023	0.13
7	A'	1020	973	49.61
8	A'	706	673	12.73
9	A"	3223	3073	15.56
10	A"	1126	1074	1.89
11	A"	1000	954	0.39
12	A"	798	761	17.08

Atom	x (Å)	y (Å)	z (Å)
N1	-0.864	-0.168	0.000
C2	0.000	0.743	0.000
C3	0.655	-0.532	0.000
H4	0.039	1.822	0.000
H5	1.038	-0.956	0.920
H6	1.038	-0.956	-0.920

	N1	C2	C3	H4	H5	H6
N1		1.2557	1.5617	2.1856	2.2544	2.2544
C2	1.2557		1.4334	1.0795	2.1936	2.1936
C3	1.5617	1.4334		2.4329	1.0829	1.0829
H4	2.1856	1.0795	2.4329		3.0923	3.0923
H5	2.2544	2.1936	1.0829	3.0923		1.8396
H6	2.2544	2.1936	1.0829	3.0923	1.8396

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.655	N1	C2	H4	138.636
N1	C3	C2	49.345	N1	C3	H5	115.769
N1	C3	H6	115.769	C2	N1	C3	60.000
C2	C3	N1	49.345	C2	C3	H5	120.682
C2	C3	H6	120.682	C3	C2	H4	150.709
H5	C3	H6	116.288

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

using model chemistry: QCISD/6-311+G(3df,2p)

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/6-311+G(3df,2p)

States and conformations

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