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	hartrees
Energy at 0K	-44.411882
Energy at 298.15K
HF Energy	-44.411882
Nuclear repulsion energy	53.639339

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	3026	3026	0.00	219.39	0.28	0.44
2	A_g	1853	1853	0.00	59.75	0.37	0.54
3	A_g	1375	1375	0.00	10.22	0.56	0.71
4	A_g	1078	1078	0.00	11.17	0.66	0.80
5	A_g	548	548	0.00	4.65	0.39	0.56
6	A_u	816	816	5.95	0.00	0.00	0.00
7	A_u	143	143	36.73	0.00	0.00	0.00
8	B_g	1064	1064	0.00	3.11	0.75	0.86
9	B_u	3024	3024	165.08	0.00	0.00	0.00
10	B_u	1829	1829	237.41	0.00	0.00	0.00
11	B_u	1325	1325	12.79	0.00	0.00	0.00
12	B_u	320	320	55.22	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.334	0.699
C2	0.334	-0.699
H3	-1.447	0.691
H4	1.447	-0.691
O5	0.334	1.716
O6	-0.334	-1.716

	C1	C2	H3	H4	O5	O6
C1		1.5489	1.1132	2.2591	1.2166	2.4146
C2	1.5489		2.2591	1.1132	2.4146	1.2166
H3	1.1132	2.2591		3.2073	2.0547	2.6519
H4	2.2591	1.1132	3.2073		2.6519	2.0547
O5	1.2166	2.4146	2.0547	2.6519		3.4960
O6	2.4146	1.2166	2.6519	2.0547	3.4960

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.142	C1	C2	O6	121.172
C2	C1	H3	115.142	C2	C1	O5	121.172
H3	C1	O5	123.686	H4	C2	O6	123.686

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/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	-0.125
2	C	-0.125
3	H	0.187
4	H	0.187
5	O	-0.062
6	O	-0.062

	x	y	z
x	3.714	0.668	0.000
y	0.668	5.187	0.000
z	0.000	0.000	2.066

<r²>	61.599
(<r²>)^1/2	7.849

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/CEP-31G*

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)