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	hartrees
Energy at 0K	-227.814586
Energy at 298.15K
HF Energy	-227.814586
Nuclear repulsion energy	100.556328

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	2847	2842	0.00	320.35	0.24	0.39
2	A_g	1692	1689	0.00	69.05	0.52	0.68
3	A_g	1324	1322	0.00	9.96	0.31	0.47
4	A_g	1013	1011	0.00	11.85	0.71	0.83
5	A_g	525	524	0.00	4.95	0.20	0.33
6	A_u	775	774	2.39	0.00	0.00	0.00
7	A_u	111	111	30.91	0.00	0.00	0.00
8	B_g	1027	1025	0.00	5.64	0.75	0.86
9	B_u	2841	2836	155.92	0.00	0.00	0.00
10	B_u	1698	1695	178.99	0.00	0.00	0.00
11	B_u	1282	1280	4.14	0.00	0.00	0.00
12	B_u	330	329	46.53	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.332	0.694
C2	0.332	-0.694
H3	-1.454	0.684
H4	1.454	-0.684
O5	0.332	1.721
O6	-0.332	-1.721

	C1	C2	H3	H4	O5	O6
C1		1.5389	1.1225	2.2561	1.2225	2.4154
C2	1.5389		2.2561	1.1225	2.4154	1.2225
H3	1.1225	2.2561		3.2143	2.0649	2.6545
H4	2.2561	1.1225	3.2143		2.6545	2.0649
O5	1.2225	2.4154	2.0649	2.6545		3.5055
O6	2.4154	1.2225	2.6545	2.0649	3.5055

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.034	C1	C2	O6	121.599
C2	C1	H3	115.034	C2	C1	O5	121.599
H3	C1	O5	123.367	H4	C2	O6	123.367

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: BLYP/aug-cc-pVDZ

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	0.695
2	C	0.695
3	H	-0.323
4	H	-0.323
5	O	-0.372
6	O	-0.372

	x	y	z
x	5.423	0.560	0.000
y	0.560	6.549	0.000
z	0.000	0.000	3.148

<r²>	76.964
(<r²>)^1/2	8.773

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)