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	hartrees
Energy at 0K	-227.773484
Energy at 298.15K
HF Energy	-227.773484
Nuclear repulsion energy	101.487277

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	2853	2816	0.00	294.25	0.26	0.41
2	A_g	1743	1720	0.00	64.68	0.48	0.64
3	A_g	1350	1332	0.00	9.47	0.34	0.51
4	A_g	1023	1010	0.00	10.68	0.71	0.83
5	A_g	530	523	0.00	4.61	0.22	0.35
6	A_u	779	768	1.53	0.00	0.00	0.00
7	A_u	108	107	31.48	0.00	0.00	0.00
8	B_g	1045	1031	0.00	5.53	0.75	0.86
9	B_u	2847	2810	174.48	0.00	0.00	0.00
10	B_u	1748	1725	192.69	0.00	0.00	0.00
11	B_u	1308	1291	6.38	0.00	0.00	0.00
12	B_u	331	327	46.99	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.328	0.693
C2	0.328	-0.693
H3	-1.441	0.680
H4	1.441	-0.680
O5	0.328	1.706
O6	-0.328	-1.706

	C1	C2	H3	H4	O5	O6
C1		1.5336	1.1131	2.2393	1.2071	2.3995
C2	1.5336		2.2393	1.1131	2.3995	1.2071
H3	1.1131	2.2393		3.1868	2.0452	2.6332
H4	2.2393	1.1131	3.1868		2.6332	2.0452
O5	1.2071	2.3995	2.0452	2.6332		3.4752
O6	2.3995	1.2071	2.6332	2.0452	3.4752

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.646	C1	C2	O6	121.760
C2	C1	H3	114.646	C2	C1	O5	121.760
H3	C1	O5	123.593	H4	C2	O6	123.593

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.427
2	C	0.427
3	H	0.115
4	H	0.115
5	O	-0.542
6	O	-0.542

	x	y	z
x	5.173	0.521	0.000
y	0.521	6.287	0.000
z	0.000	0.000	3.047

<r²>	75.708
(<r²>)^1/2	8.701

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)