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	hartrees
Energy at 0K	-227.777527
Energy at 298.15K
HF Energy	-227.777527
Nuclear repulsion energy	101.872688

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	2982	2855	0.00	249.42	0.23	0.37
2	A_g	1844	1765	0.00	57.21	0.45	0.62
3	A_g	1374	1315	0.00	8.27	0.29	0.45
4	A_g	1086	1039	0.00	8.70	0.68	0.81
5	A_g	560	536	0.00	4.08	0.19	0.32
6	A_u	819	784	2.15	0.00	0.00	0.00
7	A_u	126	121	36.41	0.00	0.00	0.00
8	B_g	1086	1039	0.00	3.94	0.75	0.86
9	B_u	2977	2850	115.02	0.00	0.00	0.00
10	B_u	1831	1753	219.61	0.00	0.00	0.00
11	B_u	1329	1273	7.86	0.00	0.00	0.00
12	B_u	340	326	55.01	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.688
C2	0.330	-0.688
H3	-1.442	0.682
H4	1.442	-0.682
O5	0.330	1.696
O6	-0.330	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5261	1.1122	2.2394	1.2040	2.3840
C2	1.5261		2.2394	1.1122	2.3840	1.2040
H3	1.1122	2.2394		3.1898	2.0410	2.6250
H4	2.2394	1.1122	3.1898		2.6250	2.0410
O5	1.2040	2.3840	2.0410	2.6250		3.4550
O6	2.3840	1.2040	2.6250	2.0410	3.4550

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.264	C1	C2	O6	121.222
C2	C1	H3	115.264	C2	C1	O5	121.222
H3	C1	O5	123.514	H4	C2	O6	123.514

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/aug-cc-pVDZ

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	0.552
2	C	0.552
3	H	-0.138
4	H	-0.138
5	O	-0.414
6	O	-0.414

	x	y	z
x	4.884	0.606	0.000
y	0.606	5.974	0.000
z	0.000	0.000	3.022

<r²>	75.085
(<r²>)^1/2	8.665

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)