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	hartrees
Energy at 0K	-132.297875
Energy at 298.15K	-132.300616
HF Energy	-131.820408
Nuclear repulsion energy	63.168049

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3400	3248	2.07
2	A'	3371	3220	22.22
3	A'	1778	1699	9.15
4	A'	1368	1307	11.28
5	A'	1096	1047	3.22
6	A'	905	864	24.17
7	A'	564	539	87.60
8	A"	3341	3192	13.43
9	A"	1165	1113	41.11
10	A"	1001	956	13.73
11	A"	724	692	6.16
12	A"	562	537	5.48

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.900	0.000
C2	-0.034	-0.477	0.639
C3	-0.034	-0.477	-0.639
H4	0.936	1.229	0.000
H5	-0.146	-0.901	1.616
H6	-0.146	-0.901	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5181	1.5181	1.0240	2.4224	2.4224
C2	1.5181		1.2773	2.0641	1.0714	2.2972
C3	1.5181	1.2773		2.0641	2.2972	1.0714
H4	1.0240	2.0641	2.0641		2.8846	2.8846
H5	2.4224	1.0714	2.2972	2.8846		3.2328
H6	2.4224	2.2972	1.0714	2.8846	3.2328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.122	N1	C2	H5	137.942
N1	C3	C2	65.122	N1	C3	H6	137.942
C2	N1	C3	49.756	C2	N1	H4	106.967
C2	C3	H6	155.862	C3	N1	H4	106.967
C3	C2	H5	155.862

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

using model chemistry: QCISD/TZVP

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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