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	hartrees
Energy at 0K	-152.354321
Energy at 298.15K
HF Energy	-152.354321
Nuclear repulsion energy	60.949124

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	3325	3287	2.20	94.01	0.19	0.32
2	A₁	1783	1763	2.20	67.45	0.15	0.26
3	A₁	1039	1028	6.32	6.06	0.50	0.66
4	A₁	857	847	55.58	8.01	0.62	0.77
5	A₂	560	554	0.00	2.84	0.75	0.86
6	B₁	503	497	92.79	0.49	0.75	0.86
7	B₂	3254	3217	49.03	18.35	0.75	0.86
8	B₂	924	913	7.29	2.44	0.75	0.86
9	B₂	333i	329i	6.27	19.11	0.75	0.86

Atom	y (Å)	z (Å)
O1	0.000	0.902
C2	0.636	-0.467
C3	-0.636	-0.467
H4	1.661	-0.805
H5	-1.661	-0.805

	O1	C2	C3	H4	H5
O1		1.5100	1.5100	2.3818	2.3818
C2	1.5100		1.2726	1.0788	2.3218
C3	1.5100	1.2726		2.3218	1.0788
H4	2.3818	1.0788	2.3218		3.3217
H5	2.3818	2.3218	1.0788	3.3217

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	65.078	O1	C2	H4	133.173
O1	C3	C2	65.078	O1	C3	H5	133.173
C2	O1	C3	49.844	C2	C3	H5	161.749
C3	C2	H4	161.749

All results from a given calculation for C₂H₂O (Oxirene)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.312
2	C	-0.009
3	C	-0.009
4	H	0.165
5	H	0.165

	x	y	z	Total
	0.000	0.000	-2.490	2.490
CHELPG
AIM
ESP

<r²>	31.119
(<r²>)^1/2	5.578

All results from a given calculation for C2H2O (Oxirene)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₂H₂O (Oxirene)