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	hartrees
Energy at 0K	-151.649239
Energy at 298.15K
HF Energy	-151.649239
Nuclear repulsion energy	62.807295

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	3569	3249	3.75	58.48	0.22	0.36
2	A₁	1973	1796	4.93	127.69	0.08	0.16
3	A₁	1170	1065	21.14	7.22	0.71	0.83
4	A₁	998	909	87.67	8.84	0.74	0.85
5	A₂	829	755	0.00	10.37	0.75	0.86
6	B₁	692	630	102.00	0.14	0.75	0.86
7	B₂	3484	3172	62.99	13.12	0.75	0.86
8	B₂	1109	1010	5.40	1.97	0.75	0.86
9	B₂	455	414	3.00	11.70	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.869
C2	0.620	-0.451
C3	-0.620	-0.451
H4	1.631	-0.768
H5	-1.631	-0.768

	O1	C2	C3	H4	H5
O1		1.4583	1.4583	2.3109	2.3109
C2	1.4583		1.2403	1.0595	2.2734
C3	1.4583	1.2403		2.2734	1.0595
H4	2.3109	1.0595	2.2734		3.2621
H5	2.3109	2.2734	1.0595	3.2621

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.833	O1	C2	H4	132.583
O1	C3	C2	64.833	O1	C3	H5	132.583
C2	O1	C3	50.334	C2	C3	H5	162.584
C3	C2	H4	162.584

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/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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Number	Element	Mulliken
1	O	-0.480
2	C	-0.360
3	C	-0.360
4	H	0.599
5	H	0.599

	x	y	z	Total
	0.000	0.000	-2.504	2.504
CHELPG
AIM
ESP

<r²>	29.918
(<r²>)^1/2	5.470

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)