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	hartrees
Energy at 0K	-227.913229
Energy at 298.15K
HF Energy	-227.913229
Nuclear repulsion energy	101.825753

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	2939	2939	0.00	278.69	0.24	0.39
2	A_g	1774	1774	0.00	64.91	0.45	0.62
3	A_g	1378	1378	0.00	9.58	0.31	0.47
4	A_g	1062	1062	0.00	10.23	0.70	0.83
5	A_g	545	545	0.00	4.27	0.19	0.32
6	A_u	802	802	2.42	0.00	0.00	0.00
7	A_u	120	120	32.51	0.00	0.00	0.00
8	B_g	1071	1071	0.00	4.19	0.75	0.86
9	B_u	2935	2935	132.13	0.00	0.00	0.00
10	B_u	1775	1775	193.61	0.00	0.00	0.00
11	B_u	1334	1334	7.51	0.00	0.00	0.00
12	B_u	323	323	48.89	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.687
C2	0.328	-0.687
H3	-1.435	0.679
H4	1.435	-0.679
O5	0.328	1.699
O6	-0.328	-1.699

	C1	C2	H3	H4	O5	O6
C1		1.5232	1.1063	2.2306	1.2065	2.3863
C2	1.5232		2.2306	1.1063	2.3863	1.2065
H3	1.1063	2.2306		3.1748	2.0367	2.6232
H4	2.2306	1.1063	3.1748		2.6232	2.0367
O5	1.2065	2.3863	2.0367	2.6232		3.4612
O6	2.3863	1.2065	2.6232	2.0367	3.4612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.142	C1	C2	O6	121.473
C2	C1	H3	115.142	C2	C1	O5	121.473
H3	C1	O5	123.386	H4	C2	O6	123.386

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: TPSSh/daug-cc-pVTZ

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	0.450
2	C	0.450
3	H	0.584
4	H	0.584
5	O	-1.034
6	O	-1.034

	x	y	z
x	5.086	0.536	0.000
y	0.536	6.188	0.000
z	0.000	0.000	3.127

<r²>	75.138
(<r²>)^1/2	8.668

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: TPSSh/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)