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	hartrees
Energy at 0K	-227.849113
Energy at 298.15K
HF Energy	-227.849113
Nuclear repulsion energy	102.369156

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	2965	2965	0.00	254.24	0.23	0.38
2	A_g	1852	1852	0.00	56.51	0.44	0.61
3	A_g	1390	1390	0.00	8.60	0.31	0.47
4	A_g	1081	1081	0.00	8.72	0.68	0.81
5	A_g	559	559	0.00	4.12	0.19	0.32
6	A_u	820	820	2.04	0.00	0.00	0.00
7	A_u	126	126	35.08	0.00	0.00	0.00
8	B_g	1092	1092	0.00	3.76	0.75	0.86
9	B_u	2960	2960	120.18	0.00	0.00	0.00
10	B_u	1842	1842	224.67	0.00	0.00	0.00
11	B_u	1348	1348	8.24	0.00	0.00	0.00
12	B_u	342	342	53.66	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.327	0.689
C2	0.327	-0.689
H3	-1.432	0.681
H4	1.432	-0.681
O5	0.327	1.689
O6	-0.327	-1.689

	C1	C2	H3	H4	O5	O6
C1		1.5248	1.1049	2.2295	1.1955	2.3779
C2	1.5248		2.2295	1.1049	2.3779	1.1955
H3	1.1049	2.2295		3.1714	2.0276	2.6151
H4	2.2295	1.1049	3.1714		2.6151	2.0276
O5	1.1955	2.3779	2.0276	2.6151		3.4412
O6	2.3779	1.1955	2.6151	2.0276	3.4412

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.010	C1	C2	O6	121.411
C2	C1	H3	115.010	C2	C1	O5	121.411
H3	C1	O5	123.580	H4	C2	O6	123.580

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/aug-cc-pVQZ

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	0.142
2	C	0.142
3	H	0.333
4	H	0.333
5	O	-0.476
6	O	-0.476

	x	y	z
x	4.932	0.555	0.000
y	0.555	5.923	0.000
z	0.000	0.000	3.096

<r²>	74.522
(<r²>)^1/2	8.633

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/aug-cc-pVQZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)