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	hartrees
Energy at 0K	-227.930839
Energy at 298.15K
HF Energy	-227.930839
Nuclear repulsion energy	102.113869

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	2938	2846	0.00	270.89	0.24	0.38
2	A_g	1799	1743	0.00	62.00	0.47	0.64
3	A_g	1382	1339	0.00	9.04	0.32	0.48
4	A_g	1063	1030	0.00	9.91	0.70	0.82
5	A_g	552	535	0.00	4.29	0.18	0.31
6	A_u	812	787	1.74	0.00	0.00	0.00
7	A_u	125	121	34.49	0.00	0.00	0.00
8	B_g	1080	1046	0.00	4.09	0.75	0.86
9	B_u	2934	2843	126.38	0.00	0.00	0.00
10	B_u	1799	1743	210.55	0.00	0.00	0.00
11	B_u	1342	1300	7.49	0.00	0.00	0.00
12	B_u	341	331	51.23	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.689
C2	0.327	-0.689
H3	-1.432	0.679
H4	1.432	-0.679
O5	0.327	1.695
O6	-0.327	-1.695

	C1	C2	H3	H4	O5	O6
C1		1.5246	1.1051	2.2284	1.2002	2.3832
C2	1.5246		2.2284	1.1051	2.3832	1.2002
H3	1.1051	2.2284		3.1702	2.0315	2.6183
H4	2.2284	1.1051	3.1702		2.6183	2.0315
O5	1.2002	2.3832	2.0315	2.6183		3.4519
O6	2.3832	1.2002	2.6183	2.0315	3.4519

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.925	C1	C2	O6	121.546
C2	C1	H3	114.925	C2	C1	O5	121.546
H3	C1	O5	123.530	H4	C2	O6	123.530

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/aug-cc-pVQZ

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	0.070
2	C	0.070
3	H	0.468
4	H	0.468
5	O	-0.538
6	O	-0.538

	x	y	z
x	5.058	0.548	0.000
y	0.548	6.098	0.000
z	0.000	0.000	3.127

<r²>	75.008
(<r²>)^1/2	8.661

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)