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	hartrees
Energy at 0K	-227.725124
Energy at 298.15K
HF Energy	-227.725124
Nuclear repulsion energy	100.974400

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	2871	2871	0.00	313.12	0.24	0.39
2	A_g	1727	1727	0.00	66.77	0.50	0.67
3	A_g	1338	1338	0.00	9.76	0.31	0.47
4	A_g	1029	1029	0.00	11.02	0.71	0.83
5	A_g	531	531	0.00	4.79	0.20	0.33
6	A_u	778	778	2.01	0.00	0.00	0.00
7	A_u	109	109	31.06	0.00	0.00	0.00
8	B_g	1038	1038	0.00	5.20	0.75	0.86
9	B_u	2865	2865	175.35	0.00	0.00	0.00
10	B_u	1729	1729	186.33	0.00	0.00	0.00
11	B_u	1294	1294	5.04	0.00	0.00	0.00
12	B_u	331	331	46.83	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.330	0.693
C2	0.330	-0.693
H3	-1.450	0.680
H4	1.450	-0.680
O5	0.330	1.714
O6	-0.330	-1.714

	C1	C2	H3	H4	O5	O6
C1		1.5347	1.1198	2.2481	1.2161	2.4065
C2	1.5347		2.2481	1.1198	2.4065	1.2161
H3	1.1198	2.2481		3.2032	2.0585	2.6430
H4	2.2481	1.1198	3.2032		2.6430	2.0585
O5	1.2161	2.4065	2.0585	2.6430		3.4908
O6	2.4065	1.2161	2.6430	2.0585	3.4908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.852	C1	C2	O6	121.619
C2	C1	H3	114.852	C2	C1	O5	121.619
H3	C1	O5	123.528	H4	C2	O6	123.528

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: B97D3/aug-cc-pVDZ

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	0.629
2	C	0.629
3	H	-0.199
4	H	-0.199
5	O	-0.429
6	O	-0.429

	x	y	z
x	5.302	0.553	0.000
y	0.553	6.409	0.000
z	0.000	0.000	3.103

<r²>	76.261
(<r²>)^1/2	8.733

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)