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	hartrees
Energy at 0K	-132.416483
Energy at 298.15K	-132.419217
HF Energy	-131.829628
Nuclear repulsion energy	63.316457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3407	3241	5.55
2	A'	3400	3235	2.60
3	A'	1746	1661	8.95
4	A'	1367	1301	11.97
5	A'	1071	1019	3.63
6	A'	900	856	30.41
7	A'	554	527	74.36
8	A"	3314	3153	21.45
9	A"	1152	1096	38.10
10	A"	982	934	17.49
11	A"	757	721	4.20
12	A"	551	524	1.71

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.897	0.000
C2	-0.036	-0.476	0.639
C3	-0.036	-0.476	-0.639
H4	0.930	1.223	0.000
H5	-0.125	-0.895	1.615
H6	-0.125	-0.895	-1.615

	N1	C2	C3	H4	H5	H6
N1		1.5143	1.5143	1.0196	2.4141	2.4141
C2	1.5143		1.2774	2.0562	1.0660	2.2938
C3	1.5143	1.2774		2.0562	2.2938	1.0660
H4	1.0196	2.0562	2.0562		2.8649	2.8649
H5	2.4141	1.0660	2.2938	2.8649		3.2295
H6	2.4141	2.2938	1.0660	2.8649	3.2295

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.054	N1	C2	H5	137.971
N1	C3	C2	65.054	N1	C3	H6	137.971
C2	N1	C3	49.892	C2	N1	H4	106.851
C2	C3	H6	156.291	C3	N1	H4	106.851
C3	C2	H5	156.291

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

using model chemistry: MP2=FULL/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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