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	hartrees
Energy at 0K	-132.206582
Energy at 298.15K	-132.209271
HF Energy	-131.772731
Nuclear repulsion energy	62.959621

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3416	3219	1.64
2	A'	3347	3154	26.17
3	A'	1774	1671	4.01
4	A'	1416	1334	15.54
5	A'	1105	1041	0.93
6	A'	912	859	22.05
7	A'	533	502	76.09
8	A"	3358	3164	10.44
9	A"	1183	1114	40.03
10	A"	990	933	15.38
11	A"	704	664	6.67
12	A"	552	520	2.31

Atom	x (Å)	y (Å)	z (Å)
N1	-0.034	0.901	0.000
C2	-0.034	-0.478	0.642
C3	-0.034	-0.478	-0.642
H4	0.943	1.229	0.000
H5	-0.145	-0.897	1.627
H6	-0.145	-0.897	-1.627

	N1	C2	C3	H4	H5	H6
N1		1.5209	1.5209	1.0306	2.4270	2.4270
C2	1.5209		1.2840	2.0689	1.0759	2.3098
C3	1.5209	1.2840		2.0689	2.3098	1.0759
H4	1.0306	2.0689	2.0689		2.8895	2.8895
H5	2.4270	1.0759	2.3098	2.8895		3.2535
H6	2.4270	2.3098	1.0759	2.8895	3.2535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.032	N1	C2	H5	137.673
N1	C3	C2	65.032	N1	C3	H6	137.673
C2	N1	C3	49.935	C2	N1	H4	106.775
C2	C3	H6	156.249	C3	N1	H4	106.775
C3	C2	H5	156.249

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

using model chemistry: MP2=FULL/6-31G*

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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