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	hartrees
Energy at 0K	-132.429994
Energy at 298.15K	-132.432821
HF Energy	-131.830618
Nuclear repulsion energy	63.625942

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3454	3454	7.19
2	A'	3423	3423	2.95
3	A'	1807	1807	9.60
4	A'	1391	1391	14.14
5	A'	1111	1111	7.20
6	A'	926	926	27.33
7	A'	579	579	77.00
8	A"	3331	3331	18.88
9	A"	1188	1188	39.67
10	A"	1010	1010	17.84
11	A"	785	785	4.43
12	A"	623	623	2.20

Atom	x (Å)	y (Å)	z (Å)
N1	-0.036	0.892	0.000
C2	-0.036	-0.473	0.635
C3	-0.036	-0.473	-0.635
H4	0.921	1.229	0.000
H5	-0.117	-0.896	1.608
H6	-0.117	-0.896	-1.608

	N1	C2	C3	H4	H5	H6
N1		1.5056	1.5056	1.0150	2.4058	2.4058
C2	1.5056		1.2702	2.0540	1.0638	2.2841
C3	1.5056	1.2702		2.0540	2.2841	1.0638
H4	1.0150	2.0540	2.0540		2.8600	2.8600
H5	2.4058	1.0638	2.2841	2.8600		3.2162
H6	2.4058	2.2841	1.0638	2.8600	3.2162

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.051	N1	C2	H5	138.235
N1	C3	C2	65.051	N1	C3	H6	138.235
C2	N1	C3	49.898	C2	N1	H4	107.549
C2	C3	H6	156.152	C3	N1	H4	107.549
C3	C2	H5	156.152

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

using model chemistry: MP3=FULL/aug-cc-pVTZ

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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