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	hartrees
Energy at 0K	-223.582301
Energy at 298.15K
HF Energy	-223.582301
Nuclear repulsion energy	100.705926

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	3560	2907	0.00	75.87	0.37	0.54
2	A_g	2101	1716	0.00	39.30	0.25	0.39
3	A_g	1585	1294	0.00	16.90	0.74	0.85
4	A_g	1193	974	0.00	9.14	0.64	0.78
5	A_g	623	508	0.00	3.02	0.44	0.61
6	A_u	881	719	3.00	0.00	0.00	0.00
7	A_u	151	123	14.02	0.00	0.00	0.00
8	B_g	1143	933	0.00	5.46	0.75	0.86
9	B_u	3561	2907	31.20	0.00	0.00	0.00
10	B_u	2055	1678	20.03	0.00	0.00	0.00
11	B_u	1532	1251	53.63	0.00	0.00	0.00
12	B_u	367	300	26.41	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.698
C2	0.327	-0.698
H3	-1.430	0.688
H4	1.430	-0.688
O5	0.327	1.727
O6	-0.327	-1.727

	C1	C2	H3	H4	O5	O6
C1		1.5413	1.1030	2.2372	1.2192	2.4253
C2	1.5413		2.2372	1.1030	2.4253	1.2192
H3	1.1030	2.2372		3.1730	2.0408	2.6552
H4	2.2372	1.1030	3.1730		2.6552	2.0408
O5	1.2192	2.4253	2.0408	2.6552		3.5160
O6	2.4253	1.2192	2.6552	2.0408	3.5160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.555	C1	C2	O6	122.518
C2	C1	H3	114.555	C2	C1	O5	122.518
H3	C1	O5	122.927	H4	C2	O6	122.927

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/STO-3G

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	0.118
2	C	0.118
3	H	0.066
4	H	0.066
5	O	-0.184
6	O	-0.184

	x	y	z
x	2.056	0.671	0.000
y	0.671	3.151	0.000
z	0.000	0.000	0.683

<r²>	75.184
(<r²>)^1/2	8.671

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)