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	hartrees
Energy at 0K	-132.397626
Energy at 298.15K	-132.400359
HF Energy	-131.826887
Nuclear repulsion energy	63.301703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3410	3237	1.91
2	A'	3398	3226	10.08
3	A'	1751	1662	6.55
4	A'	1384	1314	14.28
5	A'	1079	1024	1.97
6	A'	902	857	27.46
7	A'	548	521	72.59
8	A"	3338	3169	18.53
9	A"	1155	1097	37.64
10	A"	988	938	17.03
11	A"	739	702	4.05
12	A"	559	531	2.60

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.898	0.000
C2	-0.036	-0.476	0.638
C3	-0.036	-0.476	-0.638
H4	0.935	1.213	0.000
H5	-0.126	-0.892	1.616
H6	-0.126	-0.892	-1.616

	N1	C2	C3	H4	H5	H6
N1		1.5158	1.5158	1.0202	2.4136	2.4136
C2	1.5158		1.2769	2.0503	1.0660	2.2941
C3	1.5158	1.2769		2.0503	2.2941	1.0660
H4	1.0202	2.0503	2.0503		2.8578	2.8578
H5	2.4136	1.0660	2.2941	2.8578		3.2318
H6	2.4136	2.2941	1.0660	2.8578	3.2318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.091	N1	C2	H5	137.729
N1	C3	C2	65.091	N1	C3	H6	137.729
C2	N1	C3	49.819	C2	N1	H4	106.246
C2	C3	H6	156.482	C3	N1	H4	106.246
C3	C2	H5	156.482

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

using model chemistry: MP2=FULL/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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