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	hartrees
Energy at 0K	-227.835372
Energy at 298.15K
HF Energy	-227.835372
Nuclear repulsion energy	101.540383

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	2977	2871	0.00	258.69	0.28	0.44
2	A_g	1805	1741	0.00	68.39	0.44	0.61
3	A_g	1379	1330	0.00	9.73	0.44	0.62
4	A_g	1069	1031	0.00	10.87	0.71	0.83
5	A_g	554	535	0.00	3.92	0.28	0.44
6	A_u	812	783	2.29	0.00	0.00	0.00
7	A_u	132	127	37.47	0.00	0.00	0.00
8	B_g	1070	1031	0.00	7.22	0.75	0.86
9	B_u	2974	2867	119.08	0.00	0.00	0.00
10	B_u	1800	1735	206.54	0.00	0.00	0.00
11	B_u	1337	1289	8.28	0.00	0.00	0.00
12	B_u	341	329	53.54	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.688
C2	0.330	-0.688
H3	-1.438	0.682
H4	1.438	-0.682
O5	0.330	1.703
O6	-0.330	-1.703

	C1	C2	H3	H4	O5	O6
C1		1.5258	1.1078	2.2365	1.2113	2.3907
C2	1.5258		2.2365	1.1078	2.3907	1.2113
H3	1.1078	2.2365		3.1828	2.0422	2.6293
H4	2.2365	1.1078	3.1828		2.6293	2.0422
O5	1.2113	2.3907	2.0422	2.6293		3.4695
O6	2.3907	1.2113	2.6293	2.0422	3.4695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.333	C1	C2	O6	121.296
C2	C1	H3	115.333	C2	C1	O5	121.296
H3	C1	O5	123.372	H4	C2	O6	123.372

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B3LYP/6-31+G**

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	0.181
2	C	0.181
3	H	0.150
4	H	0.150
5	O	-0.331
6	O	-0.331

	x	y	z
x	4.666	0.747	0.000
y	0.747	5.921	0.000
z	0.000	0.000	2.499

<r²>	75.671
(<r²>)^1/2	8.699

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B3LYP/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)