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	hartrees
Energy at 0K	-132.311718
Energy at 298.15K	-132.314480
HF Energy	-131.800763
Nuclear repulsion energy	63.184169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3423	3423	23.56
2	A'	3397	3397	1.15
3	A'	1791	1791	5.21
4	A'	1418	1418	17.77
5	A'	1122	1122	2.50
6	A'	918	918	26.57
7	A'	546	546	92.35
8	A"	3337	3337	10.88
9	A"	1207	1207	43.19
10	A"	983	983	14.53
11	A"	723	723	5.91
12	A"	613	613	6.51

Atom	x (Å)	y (Å)	z (Å)
N1	-0.033	0.897	0.000
C2	-0.033	-0.477	0.640
C3	-0.033	-0.477	-0.640
H4	0.931	1.232	0.000
H5	-0.149	-0.896	1.622
H6	-0.149	-0.896	-1.622

	N1	C2	C3	H4	H5	H6
N1		1.5153	1.5153	1.0205	2.4204	2.4204
C2	1.5153		1.2801	2.0636	1.0739	2.3035
C3	1.5153	1.2801		2.0636	2.3035	1.0739
H4	1.0205	2.0636	2.0636		2.8853	2.8853
H5	2.4204	1.0739	2.3035	2.8853		3.2439
H6	2.4204	2.3035	1.0739	2.8853	3.2439

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.014	N1	C2	H5	137.740
N1	C3	C2	65.014	N1	C3	H6	137.740
C2	N1	C3	49.972	C2	N1	H4	107.326
C2	C3	H6	156.106	C3	N1	H4	107.326
C3	C2	H5	156.106

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

using model chemistry: MP3=FULL/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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