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	hartrees
Energy at 0K	-227.840706
Energy at 298.15K
HF Energy	-227.840706
Nuclear repulsion energy	102.274227

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	2973	2837	0.00	258.03	0.26	0.42
2	A_g	1843	1758	0.00	58.40	0.48	0.65
3	A_g	1395	1330	0.00	11.47	0.47	0.64
4	A_g	1077	1028	0.00	10.71	0.73	0.85
5	A_g	560	534	0.00	4.01	0.35	0.52
6	A_u	819	781	1.33	0.00	0.00	0.00
7	A_u	132	126	34.32	0.00	0.00	0.00
8	B_g	1080	1030	0.00	7.67	0.75	0.86
9	B_u	2971	2834	129.79	0.00	0.00	0.00
10	B_u	1838	1753	204.22	0.00	0.00	0.00
11	B_u	1351	1288	8.35	0.00	0.00	0.00
12	B_u	339	323	51.80	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.326	0.687
C2	0.326	-0.687
H3	-1.432	0.678
H4	1.432	-0.678
O5	0.326	1.692
O6	-0.326	-1.692

	C1	C2	H3	H4	O5	O6
C1		1.5210	1.1060	2.2262	1.1983	2.3785
C2	1.5210		2.2262	1.1060	2.3785	1.1983
H3	1.1060	2.2262		3.1694	2.0302	2.6148
H4	2.2262	1.1060	3.1694		2.6148	2.0302
O5	1.1983	2.3785	2.0302	2.6148		3.4457
O6	2.3785	1.1983	2.6148	2.0302	3.4457

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.951	C1	C2	O6	121.557
C2	C1	H3	114.951	C2	C1	O5	121.557
H3	C1	O5	123.491	H4	C2	O6	123.491

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: mPW1PW91/TZVP

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	0.136
2	C	0.136
3	H	0.091
4	H	0.091
5	O	-0.227
6	O	-0.227

	x	y	z
x	4.407	0.705	0.000
y	0.705	5.462	0.000
z	0.000	0.000	2.312

<r²>	74.649
(<r²>)^1/2	8.640

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)