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	hartrees
Energy at 0K	-132.423680
Energy at 298.15K	-132.426751
HF Energy	-131.885295
Nuclear repulsion energy	63.820642

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3255	3063	0.57
2	A'	3140	2956	19.47
3	A'	1734	1632	9.46
4	A'	1535	1445	0.17
5	A'	1333	1255	9.26
6	A'	1072	1009	0.13
7	A'	1021	961	50.91
8	A'	705	664	11.46
9	A"	3230	3040	17.08
10	A"	1128	1061	1.84
11	A"	1001	942	0.33
12	A"	800	753	17.21

Atom	x (Å)	y (Å)	z (Å)
N1	-0.865	-0.167	0.000
C2	0.000	0.743	0.000
C3	0.656	-0.533	0.000
H4	0.043	1.821	0.000
H5	1.037	-0.956	0.919
H6	1.037	-0.956	-0.919

	N1	C2	C3	H4	H5	H6
N1		1.2555	1.5638	2.1852	2.2551	2.2551
C2	1.2555		1.4347	1.0783	2.1929	2.1929
C3	1.5638	1.4347		2.4320	1.0815	1.0815
H4	2.1852	1.0783	2.4320		3.0894	3.0894
H5	2.2551	2.1929	1.0815	3.0894		1.8384
H6	2.2551	2.1929	1.0815	3.0894	1.8384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.725	N1	C2	H4	138.760
N1	C3	C2	49.274	N1	C3	H5	115.761
N1	C3	H6	115.761	C2	N1	C3	60.000
C2	C3	N1	49.274	C2	C3	H5	120.622
C2	C3	H6	120.622	C3	C2	H4	150.514
H5	C3	H6	116.401

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

using model chemistry: CCSD/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/cc-pVTZ

States and conformations

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