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	hartrees
Energy at 0K	-224.714746
Energy at 298.15K
HF Energy	-224.714746
Nuclear repulsion energy	98.568794

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	3245	3245	0.00	91.82	0.34	0.51
2	A_g	1857	1857	0.00	22.55	0.22	0.36
3	A_g	1459	1459	0.00	17.82	0.75	0.86
4	A_g	1051	1051	0.00	8.71	0.64	0.78
5	A_g	552	552	0.00	3.36	0.44	0.61
6	A_u	779	779	5.93	0.00	0.00	0.00
7	A_u	139	139	10.09	0.00	0.00	0.00
8	B_g	1016	1016	0.00	3.06	0.75	0.86
9	B_u	3246	3246	43.83	0.00	0.00	0.00
10	B_u	1833	1833	14.73	0.00	0.00	0.00
11	B_u	1410	1410	34.75	0.00	0.00	0.00
12	B_u	329	329	19.67	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.332	0.710
C2	0.332	-0.710
H3	-1.455	0.683
H4	1.455	-0.683
O5	0.332	1.768
O6	-0.332	-1.768

	C1	C2	H3	H4	O5	O6
C1		1.5681	1.1235	2.2658	1.2483	2.4782
C2	1.5681		2.2658	1.1235	2.4782	1.2483
H3	1.1235	2.2658		3.2146	2.0902	2.6960
H4	2.2658	1.1235	3.2146		2.6960	2.0902
O5	1.2483	2.4782	2.0902	2.6960		3.5973
O6	2.4782	1.2483	2.6960	2.0902	3.5973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	113.637	C1	C2	O6	122.863
C2	C1	H3	113.637	C2	C1	O5	122.863
H3	C1	O5	123.500	H4	C2	O6	123.500

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/STO-3G

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	0.076
2	C	0.076
3	H	0.076
4	H	0.076
5	O	-0.152
6	O	-0.152

	x	y	z
x	2.117	0.518	0.000
y	0.518	3.266	0.000
z	0.000	0.000	0.726

<r²>	77.675
(<r²>)^1/2	8.813

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)