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	hartrees
Energy at 0K	-151.649588
Energy at 298.15K
HF Energy	-151.649588
Nuclear repulsion energy	62.811235

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	3567	3227	3.76	57.95	0.22	0.36
2	A₁	1973	1785	4.85	130.47	0.08	0.14
3	A₁	1171	1059	21.12	6.79	0.74	0.85
4	A₁	998	903	87.11	8.61	0.73	0.84
5	A₂	827	748	0.00	10.16	0.75	0.86
6	B₁	691	625	101.33	0.11	0.75	0.86
7	B₂	3485	3152	62.80	12.97	0.75	0.86
8	B₂	1109	1003	5.35	1.96	0.75	0.86
9	B₂	455	411	2.97	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		1.4582	1.4582	2.3109	2.3109
C2	1.4582		1.2402	1.0596	2.2735
C3	1.4582	1.2402		2.2735	1.0596
H4	2.3109	1.0596	2.2735		3.2623
H5	2.3109	2.2735	1.0596	3.2623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	64.832	O1	C2	H4	132.589
O1	C3	C2	64.832	O1	C3	H5	132.589
C2	O1	C3	50.336	C2	C3	H5	162.579
C3	C2	H4	162.579

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: HF/daug-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	-0.888
2	C	-0.680
3	C	-0.680
4	H	1.123
5	H	1.123

	x	y	z	Total
	0.000	0.000	-2.502	2.502
CHELPG
AIM
ESP

<r²>	29.912
(<r²>)^1/2	5.469

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)