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	hartrees
Energy at 0K	-227.861060
Energy at 298.15K
HF Energy	-227.861060
Nuclear repulsion energy	101.412454

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	2954	2857	0.00	283.99	0.24	0.39
2	A_g	1767	1710	0.00	66.29	0.46	0.63
3	A_g	1366	1321	0.00	9.61	0.30	0.46
4	A_g	1069	1034	0.00	10.28	0.70	0.83
5	A_g	546	528	0.00	4.25	0.20	0.33
6	A_u	805	779	2.54	0.00	0.00	0.00
7	A_u	120	116	32.96	0.00	0.00	0.00
8	B_g	1068	1033	0.00	4.57	0.75	0.86
9	B_u	2949	2853	138.17	0.00	0.00	0.00
10	B_u	1765	1707	190.50	0.00	0.00	0.00
11	B_u	1321	1278	6.49	0.00	0.00	0.00
12	B_u	323	313	49.73	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.687
C2	0.330	-0.687
H3	-1.443	0.679
H4	1.443	-0.679
O5	0.330	1.705
O6	-0.330	-1.705

	C1	C2	H3	H4	O5	O6
C1		1.5243	1.1127	2.2384	1.2135	2.3917
C2	1.5243		2.2384	1.1127	2.3917	1.2135
H3	1.1127	2.2384		3.1896	2.0485	2.6309
H4	2.2384	1.1127	3.1896		2.6309	2.0485
O5	1.2135	2.3917	2.0485	2.6309		3.4731
O6	2.3917	1.2135	2.6309	2.0485	3.4731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.286	C1	C2	O6	121.342
C2	C1	H3	115.286	C2	C1	O5	121.342
H3	C1	O5	123.373	H4	C2	O6	123.373

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: TPSSh/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	0.587
2	C	0.587
3	H	-0.134
4	H	-0.134
5	O	-0.453
6	O	-0.453

	x	y	z
x	5.066	0.583	0.000
y	0.583	6.235	0.000
z	0.000	0.000	3.031

<r²>	75.590
(<r²>)^1/2	8.694

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)