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	hartrees
Energy at 0K	-226.678399
Energy at 298.15K
HF Energy	-226.678399
Nuclear repulsion energy	103.582147

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	3154	2866	0.00	197.01	0.25	0.40
2	A_g	2029	1844	0.00	67.45	0.38	0.55
3	A_g	1496	1360	0.00	7.13	0.30	0.47
4	A_g	1176	1068	0.00	8.55	0.63	0.77
5	A_g	605	550	0.00	3.69	0.20	0.33
6	A_u	907	824	0.42	0.00	0.00	0.00
7	A_u	141	128	47.25	0.00	0.00	0.00
8	B_g	1206	1096	0.00	4.21	0.75	0.86
9	B_u	3153	2865	95.60	0.00	0.00	0.00
10	B_u	1994	1811	334.99	0.00	0.00	0.00
11	B_u	1456	1323	20.81	0.00	0.00	0.00
12	B_u	374	340	67.90	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.325	0.687
C2	0.325	-0.687
H3	-1.417	0.686
H4	1.417	-0.686
O5	0.325	1.669
O6	-0.325	-1.669

	C1	C2	H3	H4	O5	O6
C1		1.5205	1.0920	2.2176	1.1764	2.3560
C2	1.5205		2.2176	1.0920	2.3560	1.1764
H3	1.0920	2.2176		3.1479	1.9991	2.5955
H4	2.2176	1.0920	3.1479		2.5955	1.9991
O5	1.1764	2.3560	1.9991	2.5955		3.3997
O6	2.3560	1.1764	2.5955	1.9991	3.3997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.197	C1	C2	O6	121.242
C2	C1	H3	115.197	C2	C1	O5	121.242
H3	C1	O5	123.561	H4	C2	O6	123.561

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/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	0.553
2	C	0.553
3	H	0.141
4	H	0.141
5	O	-0.694
6	O	-0.694

	x	y	z
x	4.349	0.649	0.000
y	0.649	5.410	0.000
z	0.000	0.000	2.799

<r²>	73.467
(<r²>)^1/2	8.571

All results from a given calculation for C2H2O2 (Ethanedial)

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)