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	hartrees
Energy at 0K	-227.755577
Energy at 298.15K
HF Energy	-227.755577
Nuclear repulsion energy	101.864224

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	3006	2863	0.00	245.10	0.28	0.43
2	A_g	1862	1773	0.00	61.13	0.43	0.60
3	A_g	1389	1323	0.00	9.53	0.44	0.62
4	A_g	1087	1035	0.00	9.65	0.69	0.82
5	A_g	563	536	0.00	3.86	0.29	0.45
6	A_u	821	782	2.90	0.00	0.00	0.00
7	A_u	134	128	39.73	0.00	0.00	0.00
8	B_g	1084	1032	0.00	7.24	0.75	0.86
9	B_u	3002	2859	112.16	0.00	0.00	0.00
10	B_u	1847	1759	222.35	0.00	0.00	0.00
11	B_u	1345	1281	9.65	0.00	0.00	0.00
12	B_u	342	326	57.29	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.331	0.687
C2	0.331	-0.687
H3	-1.437	0.683
H4	1.437	-0.683
O5	0.331	1.696
O6	-0.331	-1.696

	C1	C2	H3	H4	O5	O6
C1		1.5252	1.1063	2.2366	1.2059	2.3831
C2	1.5252		2.2366	1.1063	2.3831	1.2059
H3	1.1063	2.2366		3.1822	2.0369	2.6238
H4	2.2366	1.1063	3.1822		2.6238	2.0369
O5	1.2059	2.3831	2.0369	2.6238		3.4555
O6	2.3831	1.2059	2.6238	2.0369	3.4555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.484	C1	C2	O6	121.070
C2	C1	H3	115.484	C2	C1	O5	121.070
H3	C1	O5	123.446	H4	C2	O6	123.446

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: wB97X-D/6-31+G**

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	0.165
2	C	0.165
3	H	0.168
4	H	0.168
5	O	-0.333
6	O	-0.333

	x	y	z
x	4.536	0.780	0.000
y	0.780	5.736	0.000
z	0.000	0.000	2.444

<r²>	75.144
(<r²>)^1/2	8.669

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)