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	hartrees
Energy at 0K	-227.776831
Energy at 298.15K
HF Energy	-227.776831
Nuclear repulsion energy	100.597838

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	2848	2826	0.00	254.58	0.28	0.44
2	A_g	1724	1711	0.00	43.89	0.52	0.69
3	A_g	1345	1334	0.00	14.79	0.56	0.72
4	A_g	1016	1008	0.00	12.14	0.73	0.85
5	A_g	527	523	0.00	4.91	0.37	0.54
6	A_u	784	778	0.65	0.00	0.00	0.00
7	A_u	136	135	23.96	0.00	0.00	0.00
8	B_g	1024	1016	0.00	10.11	0.75	0.86
9	B_u	2839	2817	186.54	0.00	0.00	0.00
10	B_u	1730	1716	138.73	0.00	0.00	0.00
11	B_u	1300	1290	6.93	0.00	0.00	0.00
12	B_u	320	318	44.16	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.331	0.694
C2	0.331	-0.694
H3	-1.450	0.671
H4	1.450	-0.671
O5	0.331	1.722
O6	-0.331	-1.722

	C1	C2	H3	H4	O5	O6
C1		1.5374	1.1191	2.2436	1.2228	2.4155
C2	1.5374		2.2436	1.1191	2.4155	1.2228
H3	1.1191	2.2436		3.1951	2.0679	2.6412
H4	2.2436	1.1191	3.1951		2.6412	2.0679
O5	1.2228	2.4155	2.0679	2.6412		3.5065
O6	2.4155	1.2228	2.6412	2.0679	3.5065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.332	C1	C2	O6	121.705
C2	C1	H3	114.332	C2	C1	O5	121.705
H3	C1	O5	123.963	H4	C2	O6	123.963

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: BLYP/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	0.244
2	C	0.244
3	H	0.084
4	H	0.084
5	O	-0.328
6	O	-0.328

	x	y	z
x	4.248	0.486	0.000
y	0.486	5.245	0.000
z	0.000	0.000	1.894

<r²>	76.244
(<r²>)^1/2	8.732

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: BLYP/6-31G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)