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	hartrees
Energy at 0K	-43.499903
Energy at 298.15K
HF Energy	-43.499903
Nuclear repulsion energy	54.398300

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	3256	2924	0.00	182.35	0.29	0.46
2	A_g	2039	1831	0.00	76.50	0.37	0.54
3	A_g	1484	1333	0.00	8.62	0.55	0.71
4	A_g	1186	1065	0.00	11.18	0.63	0.77
5	A_g	602	540	0.00	4.17	0.38	0.55
6	A_u	898	807	1.05	0.00	0.00	0.00
7	A_u	147	132	49.42	0.00	0.00	0.00
8	B_g	1177	1057	0.00	4.72	0.75	0.86
9	B_u	3257	2924	140.46	0.00	0.00	0.00
10	B_u	1987	1784	361.53	0.00	0.00	0.00
11	B_u	1432	1286	26.89	0.00	0.00	0.00
12	B_u	358	321	69.42	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.331	0.694
C2	0.331	-0.694
H3	-1.428	0.692
H4	1.428	-0.692
O5	0.331	1.691
O6	-0.331	-1.691

	C1	C2	H3	H4	O5	O6
C1		1.5370	1.0968	2.2389	1.1965	2.3844
C2	1.5370		2.2389	1.0968	2.3844	1.1965
H3	1.0968	2.2389		3.1732	2.0219	2.6234
H4	2.2389	1.0968	3.1732		2.6234	2.0219
O5	1.1965	2.3844	2.0219	2.6234		3.4455
O6	2.3844	1.1965	2.6234	2.0219	3.4455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.425	C1	C2	O6	120.948
C2	C1	H3	115.425	C2	C1	O5	120.948
H3	C1	O5	123.628	H4	C2	O6	123.628

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/CEP-31G*

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	-0.025
2	C	-0.025
3	H	0.176
4	H	0.176
5	O	-0.151
6	O	-0.151

	x	y	z
x	3.525	0.770	0.000
y	0.770	4.798	0.000
z	0.000	0.000	2.004

<r²>	60.691
(<r²>)^1/2	7.790

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)