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	hartrees
Energy at 0K	-227.608085
Energy at 298.15K
HF Energy	-227.608085
Nuclear repulsion energy	100.866707

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	2859	2841	0.00	317.05	0.24	0.39
2	A_g	1722	1712	0.00	67.88	0.51	0.68
3	A_g	1317	1309	0.00	9.44	0.30	0.47
4	A_g	1033	1027	0.00	10.77	0.71	0.83
5	A_g	533	530	0.00	4.63	0.20	0.33
6	A_u	770	765	2.65	0.00	0.00	0.00
7	A_u	107	106	29.74	0.00	0.00	0.00
8	B_g	1029	1022	0.00	5.45	0.75	0.86
9	B_u	2853	2835	153.52	0.00	0.00	0.00
10	B_u	1728	1718	172.99	0.00	0.00	0.00
11	B_u	1272	1264	3.43	0.00	0.00	0.00
12	B_u	322	320	45.56	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.331	0.690
C2	0.331	-0.690
H3	-1.455	0.677
H4	1.455	-0.677
O5	0.331	1.715
O6	-0.331	-1.715

	C1	C2	H3	H4	O5	O6
C1		1.5303	1.1241	2.2487	1.2196	2.4048
C2	1.5303		2.2487	1.1241	2.4048	1.2196
H3	1.1241	2.2487		3.2092	2.0649	2.6429
H4	2.2487	1.1241	3.2092		2.6429	2.0649
O5	1.2196	2.4048	2.0649	2.6429		3.4927
O6	2.4048	1.2196	2.6429	2.0649	3.4927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.952	C1	C2	O6	121.558
C2	C1	H3	114.952	C2	C1	O5	121.558
H3	C1	O5	123.490	H4	C2	O6	123.490

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBEultrafine/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	0.612
2	C	0.612
3	H	-0.199
4	H	-0.199
5	O	-0.413
6	O	-0.413

	x	y	z
x	5.385	0.554	0.000
y	0.554	6.467	0.000
z	0.000	0.000	3.123

<r²>	76.360
(<r²>)^1/2	8.738

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)