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	hartrees
Energy at 0K	-227.704274
Energy at 298.15K
HF Energy	-227.704274
Nuclear repulsion energy	99.769640

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	2914	2891	0.00	249.02	0.28	0.43
2	A_g	1626	1613	0.00	44.82	0.51	0.68
3	A_g	1346	1335	0.00	17.14	0.53	0.70
4	A_g	1026	1018	0.00	12.61	0.75	0.85
5	A_g	541	537	0.00	5.89	0.39	0.56
6	A_u	806	800	3.96	0.00	0.00	0.00
7	A_u	156	155	28.14	0.00	0.00	0.00
8	B_g	1027	1019	0.00	9.51	0.75	0.86
9	B_u	2912	2890	159.92	0.00	0.00	0.00
10	B_u	1624	1611	98.08	0.00	0.00	0.00
11	B_u	1322	1312	2.58	0.00	0.00	0.00
12	B_u	330	328	49.01	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.335	0.683
C2	0.335	-0.683
H3	-1.446	0.663
H4	1.446	-0.663
O5	0.335	1.737
O6	-0.335	-1.737

	C1	C2	H3	H4	O5	O6
C1		1.5202	1.1119	2.2321	1.2489	2.4196
C2	1.5202		2.2321	1.1119	2.4196	1.2489
H3	1.1119	2.2321		3.1822	2.0795	2.6453
H4	2.2321	1.1119	3.1822		2.6453	2.0795
O5	1.2489	2.4196	2.0795	2.6453		3.5380
O6	2.4196	1.2489	2.6453	2.0795	3.5380

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.119	C1	C2	O6	121.494
C2	C1	H3	115.119	C2	C1	O5	121.494
H3	C1	O5	123.387	H4	C2	O6	123.387

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	0.180
2	C	0.180
3	H	0.132
4	H	0.132
5	O	-0.312
6	O	-0.312

	x	y	z
x	4.012	0.722	0.000
y	0.722	5.329	0.000
z	0.000	0.000	1.649

<r²>	77.360
(<r²>)^1/2	8.795

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)