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	hartrees
Energy at 0K	-227.868870
Energy at 298.15K
HF Energy	-227.868870
Nuclear repulsion energy	101.060435

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	2830	2822	0.00	313.30	0.26	0.42
2	A_g	1709	1704	0.00	54.68	0.62	0.76
3	A_g	1341	1337	0.00	14.33	0.41	0.59
4	A_g	1010	1007	0.00	13.21	0.73	0.84
5	A_g	525	523	0.00	5.04	0.31	0.48
6	A_u	781	779	1.00	0.00	0.00	0.00
7	A_u	120	120	26.83	0.00	0.00	0.00
8	B_g	1037	1034	0.00	8.87	0.75	0.86
9	B_u	2823	2814	183.70	0.00	0.00	0.00
10	B_u	1716	1711	163.58	0.00	0.00	0.00
11	B_u	1298	1294	3.96	0.00	0.00	0.00
12	B_u	327	326	45.79	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.329	0.694
C2	0.329	-0.694
H3	-1.443	0.676
H4	1.443	-0.676
O5	0.329	1.715
O6	-0.329	-1.715

	C1	C2	H3	H4	O5	O6
C1		1.5356	1.1147	2.2398	1.2144	2.4084
C2	1.5356		2.2398	1.1147	2.4084	1.2144
H3	1.1147	2.2398		3.1875	2.0543	2.6375
H4	2.2398	1.1147	3.1875		2.6375	2.0543
O5	1.2144	2.4084	2.0543	2.6375		3.4918
O6	2.4084	1.2144	2.6375	2.0543	3.4918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.435	C1	C2	O6	121.846
C2	C1	H3	114.435	C2	C1	O5	121.846
H3	C1	O5	123.718	H4	C2	O6	123.718

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: BLYP/cc-pVTZ

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	0.139
2	C	0.139
3	H	0.055
4	H	0.055
5	O	-0.193
6	O	-0.193

	x	y	z
x	4.888	0.435	0.000
y	0.435	5.767	0.000
z	0.000	0.000	2.526

<r²>	76.171
(<r²>)^1/2	8.728

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: BLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)