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	hartrees
Energy at 0K	-227.659449
Energy at 298.15K
HF Energy	-227.659449
Nuclear repulsion energy	101.175308

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	3067	3067	0.00	213.40	0.27	0.42
2	A_g	1777	1777	0.00	45.05	0.51	0.68
3	A_g	1397	1397	0.00	13.96	0.52	0.69
4	A_g	1097	1097	0.00	9.79	0.74	0.85
5	A_g	578	578	0.00	5.13	0.38	0.55
6	A_u	844	844	6.00	0.00	0.00	0.00
7	A_u	165	165	38.49	0.00	0.00	0.00
8	B_g	1085	1085	0.00	9.12	0.75	0.86
9	B_u	3067	3067	101.95	0.00	0.27	0.42
10	B_u	1754	1754	128.87	0.00	0.00	0.00
11	B_u	1374	1374	5.66	0.00	0.00	0.00
12	B_u	346	346	60.52	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.333	0.676
C2	0.333	-0.676
H3	-1.432	0.667
H4	1.432	-0.667
O5	0.333	1.709
O6	-0.333	-1.709

	C1	C2	H3	H4	O5	O6
C1		1.5068	1.0990	2.2178	1.2291	2.3849
C2	1.5068		2.2178	1.0990	2.3849	1.2291
H3	1.0990	2.2178		3.1596	2.0493	2.6182
H4	2.2178	1.0990	3.1596		2.6182	2.0493
O5	1.2291	2.3849	2.0493	2.6182		3.4823
O6	2.3849	1.2291	2.6182	2.0493	3.4823

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.784	C1	C2	O6	120.977
C2	C1	H3	115.784	C2	C1	O5	120.977
H3	C1	O5	123.240	H4	C2	O6	123.240

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/6-31G

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	0.165
2	C	0.165
3	H	0.190
4	H	0.190
5	O	-0.355
6	O	-0.355

	x	y	z
x	3.733	0.851	0.000
y	0.851	4.961	0.000
z	0.000	0.000	1.625

<r²>	75.647
(<r²>)^1/2	8.698

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/6-31G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)