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	hartrees
Energy at 0K	-226.648639
Energy at 298.15K
HF Energy	-226.648639
Nuclear repulsion energy	103.467575

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_g	3191	2886	0.00	207.81	0.29	0.45
2	A_g	2041	1846	0.00	60.87	0.54	0.70
3	A_g	1506	1362	0.00	9.76	0.49	0.66
4	A_g	1177	1065	0.00	9.41	0.68	0.81
5	A_g	609	551	0.00	4.14	0.35	0.51
6	A_u	904	818	0.03	0.00	0.00	0.00
7	A_u	152	137	44.03	0.00	0.00	0.00
8	B_g	1192	1078	0.00	8.10	0.75	0.86
9	B_u	3189	2884	132.51	0.00	0.00	0.00
10	B_u	2002	1811	324.17	0.00	0.00	0.00
11	B_u	1461	1322	22.04	0.00	0.00	0.00
12	B_u	370	335	67.93	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.324	0.687
C2	0.324	-0.687
H3	-1.416	0.686
H4	1.416	-0.686
O5	0.324	1.672
O6	-0.324	-1.672

	C1	C2	H3	H4	O5	O6
C1		1.5198	1.0923	2.2167	1.1783	2.3588
C2	1.5198		2.2167	1.0923	2.3588	1.1783
H3	1.0923	2.2167		3.1471	2.0002	2.5979
H4	2.2167	1.0923	3.1471		2.5979	2.0002
O5	1.1783	2.3588	2.0002	2.5979		3.4052
O6	2.3588	1.1783	2.5979	2.0002	3.4052

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.149	C1	C2	O6	121.397
C2	C1	H3	115.149	C2	C1	O5	121.397
H3	C1	O5	123.454	H4	C2	O6	123.454

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/6-311G*

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	C	0.128
2	C	0.128
3	H	0.212
4	H	0.212
5	O	-0.340
6	O	-0.340

	x	y	z
x	3.820	0.719	0.000
y	0.719	4.666	0.000
z	0.000	0.000	1.922

<r²>	73.519
(<r²>)^1/2	8.574

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)