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	hartrees
Energy at 0K	-132.365293
Energy at 298.15K	-132.368010
HF Energy	-131.828641
Nuclear repulsion energy	63.023908

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3227	6.02
2	A'	3384	3225	2.32
3	A'	1731	1650	9.16
4	A'	1367	1302	11.57
5	A'	1060	1010	3.39
6	A'	888	846	29.68
7	A'	548	522	74.14
8	A"	3321	3164	21.07
9	A"	1141	1087	37.60
10	A"	976	930	17.11
11	A"	743	708	4.41
12	A"	551	525	1.63

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.479	0.641
C3	-0.036	-0.479	-0.641
H4	0.935	1.224	0.000
H5	-0.127	-0.897	1.623
H6	-0.127	-0.897	-1.623

	N1	C2	C3	H4	H5	H6
N1		1.5230	1.5230	1.0230	2.4246	2.4246
C2	1.5230		1.2816	2.0626	1.0709	2.3036
C3	1.5230	1.2816		2.0626	2.3036	1.0709
H4	1.0230	2.0626	2.0626		2.8738	2.8738
H5	2.4246	1.0709	2.3036	2.8738		3.2456
H6	2.4246	2.3036	1.0709	2.8738	3.2456

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.117	N1	C2	H5	137.690
N1	C3	C2	65.117	N1	C3	H6	137.690
C2	N1	C3	49.767	C2	N1	H4	106.564
C2	C3	H6	156.481	C3	N1	H4	106.564
C3	C2	H5	156.481

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

using model chemistry: MP2/aug-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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