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	hartrees
Energy at 0K	-132.022054
Energy at 298.15K	-132.024661
HF Energy	-131.694519
Nuclear repulsion energy	61.241752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3357	3235	2.02
2	A'	3222	3105	46.01
3	A'	1702	1640	3.95
4	A'	1364	1315	16.61
5	A'	1031	994	0.43
6	A'	802	773	15.47
7	A'	568	547	91.60
8	A"	3298	3178	5.77
9	A"	1145	1104	38.99
10	A"	1010	974	17.40
11	A"	689	664	5.92
12	A"	468	451	2.38

Atom	x (Å)	y (Å)	z (Å)
N1	-0.035	0.945	0.000
C2	-0.035	-0.501	0.652
C3	-0.035	-0.501	-0.652
H4	0.946	1.291	0.000
H5	-0.140	-0.949	1.628
H6	-0.140	-0.949	-1.628

	N1	C2	C3	H4	H5	H6
N1		1.5866	1.5866	1.0406	2.5000	2.5000
C2	1.5866		1.3041	2.1445	1.0790	2.3262
C3	1.5866	1.3041		2.1445	2.3262	1.0790
H4	1.0406	2.1445	2.1445		2.9743	2.9743
H5	2.5000	1.0790	2.3262	2.9743		3.2564
H6	2.5000	2.3262	1.0790	2.9743	3.2564

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	65.734	N1	C2	H5	138.601
N1	C3	C2	65.734	N1	C3	H6	138.601
C2	N1	C3	48.532	C2	N1	H4	107.610
C2	C3	H6	154.777	C3	N1	H4	107.610
C3	C2	H5	154.777

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

using model chemistry: QCISD/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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