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	hartrees
Energy at 0K	-132.489440
Energy at 298.15K	-132.492139
HF Energy	-132.342144
Nuclear repulsion energy	62.712273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3374	3234	1.39
2	A'	3301	3164	32.92
3	A'	1771	1698	5.46
4	A'	1380	1323	10.98
5	A'	1065	1021	1.24
6	A'	883	846	20.53
7	A'	552	529	64.16
8	A"	3314	3177	14.12
9	A"	1159	1111	36.23
10	A"	962	922	15.84
11	A"	739	709	3.44
12	A"	528	506	3.93

Atom	x (Å)	y (Å)	z (Å)
N1	-0.038	0.907	0.000
C2	-0.038	-0.479	0.644
C3	-0.038	-0.479	-0.644
H4	0.948	1.218	0.000
H5	-0.115	-0.907	1.635
H6	-0.115	-0.907	-1.635

	N1	C2	C3	H4	H5	H6
N1		1.5282	1.5282	1.0337	2.4429	2.4429
C2	1.5282		1.2871	2.0659	1.0822	2.3193
C3	1.5282	1.2871		2.0659	2.3193	1.0822
H4	1.0337	2.0659	2.0659		2.8844	2.8844
H5	2.4429	1.0822	2.3193	2.8844		3.2692
H6	2.4429	2.3193	1.0822	2.8844	3.2692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.096	N1	C2	H5	138.078
N1	C3	C2	65.096	N1	C3	H6	138.078
C2	N1	C3	49.809	C2	N1	H4	105.872
C2	C3	H6	156.320	C3	N1	H4	105.872
C3	C2	H5	156.320

All results from a given calculation for CHNHCH (1H-Azirine)

using model chemistry: B2PLYP=FULL/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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