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	hartrees
Energy at 0K	-43.381131
Energy at 298.15K
HF Energy	-43.381131
Nuclear repulsion energy	53.900758

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	3311	2984	0.00	178.11	0.30	0.46
2	A_g	1910	1721	0.00	110.33	0.33	0.50
3	A_g	1473	1328	0.00	13.70	0.55	0.71
4	A_g	1193	1075	0.00	12.87	0.69	0.82
5	A_g	610	550	0.00	5.34	0.39	0.56
6	A_u	898	810	6.99	0.00	0.00	0.00
7	A_u	158	142	62.68	0.00	0.00	0.00
8	B_g	1152	1039	0.00	7.69	0.75	0.86
9	B_u	3316	2989	87.10	0.00	0.00	0.00
10	B_u	1843	1661	235.88	0.00	0.00	0.00
11	B_u	1447	1304	18.36	0.00	0.00	0.00
12	B_u	366	330	82.00	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.335	0.684
C2	0.335	-0.684
H3	-1.423	0.691
H4	1.423	-0.691
O5	0.335	1.708
O6	-0.335	-1.708

	C1	C2	H3	H4	O5	O6
C1		1.5236	1.0879	2.2324	1.2237	2.3917
C2	1.5236		2.2324	1.0879	2.3917	1.2237
H3	1.0879	2.2324		3.1644	2.0311	2.6340
H4	2.2324	1.0879	3.1644		2.6340	2.0311
O5	1.2237	2.3917	2.0311	2.6340		3.4804
O6	2.3917	1.2237	2.6340	2.0311	3.4804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	116.493	C1	C2	O6	120.656
C2	C1	H3	116.493	C2	C1	O5	120.656
H3	C1	O5	122.851	H4	C2	O6	122.851

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: HF/CEP-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	-0.007
2	C	-0.007
3	H	0.187
4	H	0.187
5	O	-0.181
6	O	-0.181

	x	y	z
x	3.324	1.132	0.000
y	1.132	5.053	0.000
z	0.000	0.000	1.774

<r²>	62.000
(<r²>)^1/2	7.874

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)