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	hartrees
Energy at 0K	-150.512857
Energy at 298.15K
HF Energy	-150.512857
Nuclear repulsion energy	59.670857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3573	3573	13.98	55.94	0.22	0.36
2	A₁	1880	1880	0.02	23.56	0.20	0.34
3	A₁	1243	1243	0.11	2.73	0.28	0.43
4	A₁	944	944	1.74	8.10	0.70	0.82
5	A₂	719	719	0.00	0.16	0.75	0.86
6	B₁	586	586	47.96	0.83	0.75	0.86
7	B₂	3477	3477	123.65	19.23	0.75	0.86
8	B₂	982	982	11.81	3.34	0.75	0.86
9	B₂	482	482	3.43	9.97	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.933
C2	0.648	-0.471
C3	-0.648	-0.471
H4	1.651	-0.907
H5	-1.651	-0.907

	O1	C2	C3	H4	H5
O1		1.5457	1.5457	2.4719	2.4719
C2	1.5457		1.2958	1.0939	2.3400
C3	1.5457	1.2958		2.3400	1.0939
H4	2.4719	1.0939	2.3400		3.3020
H5	2.4719	2.3400	1.0939	3.3020

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.218	O1	C2	H4	138.292
O1	C3	C2	65.218	O1	C3	H5	138.292
C2	O1	C3	49.564	C2	C3	H5	156.490
C3	C2	H4	156.490

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: TPSSh/STO-3G

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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Number	Element	Mulliken
1	O	-0.141
2	C	-0.045
3	C	-0.045
4	H	0.115
5	H	0.115

	x	y	z	Total
	0.000	0.000	-1.494	1.494
CHELPG
AIM
ESP

<r²>	31.052
(<r²>)^1/2	5.572

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)