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	hartrees
Energy at 0K	-226.300299
Energy at 298.15K
HF Energy	-226.300299
Nuclear repulsion energy	99.941694

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	2861	2835	0.00	233.76	0.29	0.44
2	A_g	1659	1644	0.00	32.62	0.54	0.71
3	A_g	1350	1338	0.00	17.65	0.59	0.74
4	A_g	982	973	0.00	10.25	0.73	0.84
5	A_g	527	522	0.00	5.22	0.37	0.54
6	A_u	833	825	5.24	0.00	0.00	0.00
7	A_u	195	193	18.88	0.00	0.00	0.00
8	B_g	1076	1066	0.00	9.51	0.75	0.86
9	B_u	2858	2832	193.27	0.00	0.00	0.00
10	B_u	1658	1643	74.01	0.00	0.00	0.00
11	B_u	1305	1293	1.04	0.00	0.00	0.00
12	B_u	297	295	41.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.689
C2	0.329	-0.689
H3	-1.443	0.621
H4	1.443	-0.621
O5	0.329	1.740
O6	-0.329	-1.740

	C1	C2	H3	H4	O5	O6
C1		1.5272	1.1160	2.2041	1.2401	2.4288
C2	1.5272		2.2041	1.1160	2.4288	1.2401
H3	1.1160	2.2041		3.1424	2.0958	2.6107
H4	2.2041	1.1160	3.1424		2.6107	2.0958
O5	1.2401	2.4288	2.0958	2.6107		3.5414
O6	2.4288	1.2401	2.6107	2.0958	3.5414

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.064	C1	C2	O6	122.387
C2	C1	H3	112.064	C2	C1	O5	122.387
H3	C1	O5	125.549	H4	C2	O6	125.549

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBE/3-21G

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	0.162
2	C	0.162
3	H	0.197
4	H	0.197
5	O	-0.358
6	O	-0.358

	x	y	z
x	3.817	0.521	0.000
y	0.521	4.784	0.000
z	0.000	0.000	1.440

<r²>	77.103
(<r²>)^1/2	8.781

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBE/3-21G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)