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	hartrees
Energy at 0K	-227.847696
Energy at 298.15K
HF Energy	-227.847696
Nuclear repulsion energy	102.378742

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	2963	2963	0.00	255.15	0.24	0.39
2	A_g	1854	1854	0.00	52.42	0.52	0.68
3	A_g	1391	1391	0.00	10.17	0.34	0.51
4	A_g	1081	1081	0.00	9.27	0.71	0.83
5	A_g	560	560	0.00	4.17	0.26	0.41
6	A_u	821	821	1.31	0.00	0.00	0.00
7	A_u	128	128	33.55	0.00	0.00	0.00
8	B_g	1093	1093	0.00	5.72	0.75	0.86
9	B_u	2958	2958	125.78	0.00	0.00	0.00
10	B_u	1844	1844	218.02	0.00	0.00	0.00
11	B_u	1347	1347	8.15	0.00	0.00	0.00
12	B_u	341	341	53.73	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.689
C2	0.327	-0.689
H3	-1.432	0.680
H4	1.432	-0.680
O5	0.327	1.689
O6	-0.327	-1.689

	C1	C2	H3	H4	O5	O6
C1		1.5248	1.1051	2.2285	1.1952	2.3780
C2	1.5248		2.2285	1.1051	2.3780	1.1952
H3	1.1051	2.2285		3.1701	2.0280	2.6140
H4	2.2285	1.1051	3.1701		2.6140	2.0280
O5	1.1952	2.3780	2.0280	2.6140		3.4412
O6	2.3780	1.1952	2.6140	2.0280	3.4412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.918	C1	C2	O6	121.445
C2	C1	H3	114.918	C2	C1	O5	121.445
H3	C1	O5	123.637	H4	C2	O6	123.637

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/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	0.250
2	C	0.250
3	H	0.019
4	H	0.019
5	O	-0.269
6	O	-0.269

	x	y	z
x	4.688	0.559	0.000
y	0.559	5.661	0.000
z	0.000	0.000	2.763

<r²>	74.455
(<r²>)^1/2	8.629

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)