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	hartrees
Energy at 0K	-22.677961
Energy at 298.15K	-22.680632
HF Energy	-22.250734
Nuclear repulsion energy	33.314335

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3209	0.62
2	A'	3345	3187	23.79
3	A'	1711	1631	6.94
4	A'	1383	1318	13.61
5	A'	1082	1031	0.64
6	A'	893	851	28.31
7	A'	546	521	103.75
8	A"	3312	3156	10.49
9	A"	1158	1103	42.89
10	A"	965	919	14.41
11	A"	689	656	8.49
12	A"	534	508	4.66

Atom	x (Å)	y (Å)	z (Å)
N1	-0.033	0.913	0.000
C2	-0.033	-0.485	0.647
C3	-0.033	-0.485	-0.647
H4	0.950	1.227	0.000
H5	-0.159	-0.899	1.636
H6	-0.159	-0.899	-1.636

	N1	C2	C3	H4	H5	H6
N1		1.5408	1.5408	1.0322	2.4443	2.4443
C2	1.5408		1.2950	2.0777	1.0788	2.3239
C3	1.5408	1.2950		2.0777	2.3239	1.0788
H4	1.0322	2.0777	2.0777		2.9026	2.9026
H5	2.4443	1.0788	2.3239	2.9026		3.2716
H6	2.4443	2.3239	1.0788	2.9026	3.2716

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.150	N1	C2	H5	137.138
N1	C3	C2	65.150	N1	C3	H6	137.138
C2	N1	C3	49.700	C2	N1	H4	106.013
C2	C3	H6	156.361	C3	N1	H4	106.013
C3	C2	H5	156.361

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

using model chemistry: MP2/CEP-121G*

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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