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	hartrees
Energy at 0K	-132.244185
Energy at 298.15K	-132.246954
HF Energy	-131.786225
Nuclear repulsion energy	62.718337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3408	3204	2.19
2	A'	3381	3179	26.37
3	A'	1792	1685	5.04
4	A'	1401	1317	13.03
5	A'	1111	1045	2.34
6	A'	902	849	18.83
7	A'	549	516	68.90
8	A"	3350	3150	14.23
9	A"	1187	1116	35.67
10	A"	983	924	14.64
11	A"	739	695	3.37
12	A"	612	575	3.57

Atom	x (Å)	y (Å)	z (Å)
N1	-0.037	0.904	0.000
C2	-0.037	-0.478	0.646
C3	-0.037	-0.478	-0.646
H4	0.945	1.218	0.000
H5	-0.121	-0.908	1.637
H6	-0.121	-0.908	-1.637

	N1	C2	C3	H4	H5	H6
N1		1.5250	1.5250	1.0316	2.4429	2.4429
C2	1.5250		1.2917	2.0636	1.0833	2.3241
C3	1.5250	1.2917		2.0636	2.3241	1.0833
H4	1.0316	2.0636	2.0636		2.8870	2.8870
H5	2.4429	1.0833	2.3241	2.8870		3.2731
H6	2.4429	2.3241	1.0833	2.8870	3.2731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	64.944	N1	C2	H5	138.337
N1	C3	C2	64.944	N1	C3	H6	138.337
C2	N1	C3	50.112	C2	N1	H4	106.022
C2	C3	H6	156.138	C3	N1	H4	106.022
C3	C2	H5	156.138

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

using model chemistry: MP3=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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