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	hartrees
Energy at 0K	-227.725929
Energy at 298.15K
HF Energy	-227.725929
Nuclear repulsion energy	100.992227

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	2869	2869	0.00	314.07	0.25	0.39
2	A_g	1727	1727	0.00	66.61	0.49	0.65
3	A_g	1338	1338	0.00	9.97	0.32	0.49
4	A_g	1027	1027	0.00	11.13	0.70	0.82
5	A_g	531	531	0.00	4.95	0.20	0.33
6	A_u	778	778	2.08	0.00	0.00	0.00
7	A_u	111	111	30.78	0.00	0.00	0.00
8	B_g	1039	1039	0.00	5.12	0.75	0.86
9	B_u	2863	2863	175.65	0.00	0.00	0.00
10	B_u	1730	1730	187.94	0.00	0.00	0.00
11	B_u	1294	1294	5.27	0.00	0.00	0.00
12	B_u	331	331	45.95	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.693
C2	0.330	-0.693
H3	-1.449	0.680
H4	1.449	-0.680
O5	0.330	1.713
O6	-0.330	-1.713

	C1	C2	H3	H4	O5	O6
C1		1.5350	1.1191	2.2479	1.2159	2.4061
C2	1.5350		2.2479	1.1191	2.4061	1.2159
H3	1.1191	2.2479		3.2023	2.0579	2.6424
H4	2.2479	1.1191	3.2023		2.6424	2.0579
O5	1.2159	2.4061	2.0579	2.6424		3.4899
O6	2.4061	1.2159	2.6424	2.0579	3.4899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.863	C1	C2	O6	121.585
C2	C1	H3	114.863	C2	C1	O5	121.585
H3	C1	O5	123.553	H4	C2	O6	123.553

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B97D3/daug-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	1.041
2	C	1.041
3	H	-0.544
4	H	-0.544
5	O	-0.497
6	O	-0.497

	x	y	z
x	5.394	0.514	0.000
y	0.514	6.457	0.000
z	0.000	0.000	3.225

<r²>	76.225
(<r²>)^1/2	8.731

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)