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	hartrees
Energy at 0K	-132.563037
Energy at 298.15K
HF Energy	-132.409568
Nuclear repulsion energy	63.270584

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3114	1.21
2	A'	3130	3012	21.64
3	A'	1686	1623	8.18
4	A'	1502	1446	0.22
5	A'	1297	1248	7.96
6	A'	1043	1004	0.13
7	A'	995	957	52.46
8	A'	659	634	12.40
9	A"	3229	3107	16.64
10	A"	1104	1062	1.59
11	A"	973	936	0.44
12	A"	780	751	18.25

Atom	x (Å)	y (Å)	z (Å)
N1	-0.872	-0.169	0.000
C2	0.000	0.750	0.000
C3	0.662	-0.537	0.000
H4	0.039	1.837	0.000
H5	1.044	-0.965	0.928
H6	1.044	-0.965	-0.928

	N1	C2	C3	H4	H5	H6
N1		1.2668	1.5771	2.2038	2.2725	2.2725
C2	1.2668		1.4471	1.0882	2.2118	2.2118
C3	1.5771	1.4471		2.4547	1.0908	1.0908
H4	2.2038	1.0882	2.4547		3.1185	3.1185
H5	2.2725	2.2118	1.0908	3.1185		1.8552
H6	2.2725	2.2118	1.0908	3.1185	1.8552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	70.700	N1	C2	H4	138.578
N1	C3	C2	49.300	N1	C3	H5	115.609
N1	C3	H6	115.609	C2	N1	C3	60.000
C2	C3	N1	49.300	C2	C3	H5	120.624
C2	C3	H6	120.624	C3	C2	H4	150.721
H5	C3	H6	116.500

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/aug-cc-pVDZ

States and conformations

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