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	hartrees
Energy at 0K	-132.240359
Energy at 298.15K	-132.243032
HF Energy	-131.799526
Nuclear repulsion energy	62.889618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3392	3223	20.06
2	A'	3383	3214	0.97
3	A'	1733	1647	4.89
4	A'	1400	1331	16.25
5	A'	1088	1034	0.59
6	A'	898	853	28.18
7	A'	527	501	90.09
8	A"	3324	3159	11.63
9	A"	1178	1120	42.88
10	A"	964	916	14.09
11	A"	703	668	7.69
12	A"	535	508	4.77

Atom	x (Å)	y (Å)	z (Å)
N1	-0.032	0.902	0.000
C2	-0.032	-0.479	0.643
C3	-0.032	-0.479	-0.643
H4	0.938	1.227	0.000
H5	-0.162	-0.895	1.627
H6	-0.162	-0.895	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5242	1.5242	1.0236	2.4279	2.4279
C2	1.5242		1.2870	2.0661	1.0753	2.3115
C3	1.5242	1.2870		2.0661	2.3115	1.0753
H4	1.0236	2.0661	2.0661		2.8917	2.8917
H5	2.4279	1.0753	2.3115	2.8917		3.2532
H6	2.4279	2.3115	1.0753	2.8917	3.2532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.028	N1	C2	H5	137.448
N1	C3	C2	65.028	N1	C3	H6	137.448
C2	N1	C3	49.944	C2	N1	H4	106.720
C2	C3	H6	156.098	C3	N1	H4	106.720
C3	C2	H5	156.098

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

using model chemistry: MP2/6-311G*

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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