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	hartrees
Energy at 0K	-132.353786
Energy at 298.15K	-132.356506
HF Energy	-131.826003
Nuclear repulsion energy	63.042421

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3220	2.01
2	A'	3384	3214	10.22
3	A'	1736	1648	6.62
4	A'	1380	1310	13.85
5	A'	1069	1015	1.75
6	A'	892	847	26.72
7	A'	543	515	72.62
8	A"	3331	3163	17.99
9	A"	1150	1092	37.75
10	A"	982	932	16.44
11	A"	740	702	4.25
12	A"	555	527	2.30

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.903	0.000
C2	-0.036	-0.478	0.641
C3	-0.036	-0.478	-0.641
H4	0.938	1.214	0.000
H5	-0.127	-0.897	1.622
H6	-0.127	-0.897	-1.622

	N1	C2	C3	H4	H5	H6
N1		1.5230	1.5230	1.0227	2.4249	2.4249
C2	1.5230		1.2813	2.0556	1.0706	2.3025
C3	1.5230	1.2813		2.0556	2.3025	1.0706
H4	1.0227	2.0556	2.0556		2.8678	2.8678
H5	2.4249	1.0706	2.3025	2.8678		3.2432
H6	2.4249	2.3025	1.0706	2.8678	3.2432

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.124	N1	C2	H5	137.773
N1	C3	C2	65.124	N1	C3	H6	137.773
C2	N1	C3	49.752	C2	N1	H4	106.031
C2	C3	H6	156.392	C3	N1	H4	106.031
C3	C2	H5	156.392

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

using model chemistry: MP2/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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