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	hartrees
Energy at 0K	-132.226579
Energy at 298.15K	-132.229265
HF Energy	-131.785047
Nuclear repulsion energy	62.497698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3394	3225	1.62
2	A'	3347	3181	22.99
3	A'	1736	1650	4.86
4	A'	1382	1314	11.73
5	A'	1078	1025	0.71
6	A'	885	841	20.65
7	A'	529	502	66.90
8	A"	3337	3171	15.24
9	A"	1159	1102	35.03
10	A"	962	914	14.58
11	A"	719	683	3.57
12	A"	542	515	2.69

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.908	0.000
C2	-0.037	-0.479	0.649
C3	-0.037	-0.479	-0.649
H4	0.953	1.209	0.000
H5	-0.129	-0.906	1.641
H6	-0.129	-0.906	-1.641

	N1	C2	C3	H4	H5	H6
N1		1.5314	1.5314	1.0345	2.4483	2.4483
C2	1.5314		1.2979	2.0621	1.0844	2.3316
C3	1.5314	1.2979		2.0621	2.3316	1.0844
H4	1.0345	2.0621	2.0621		2.8880	2.8880
H5	2.4483	1.0844	2.3316	2.8880		3.2828
H6	2.4483	2.3316	1.0844	2.8880	3.2828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.928	N1	C2	H5	138.124
N1	C3	C2	64.928	N1	C3	H6	138.124
C2	N1	C3	50.144	C2	N1	H4	105.311
C2	C3	H6	156.240	C3	N1	H4	105.311
C3	C2	H5	156.240

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

using model chemistry: MP2=FULL/cc-pVDZ

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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