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	hartrees
Energy at 0K	-224.521148
Energy at 298.15K
HF Energy	-224.521148
Nuclear repulsion energy	97.429657

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	3069	2804	0.00	107.88	0.34	0.51
2	A_g	1736	1586	0.00	27.52	0.22	0.36
3	A_g	1399	1278	0.00	18.15	0.74	0.85
4	A_g	980	896	0.00	8.78	0.70	0.83
5	A_g	515	470	0.00	3.61	0.43	0.60
6	A_u	723	661	8.26	0.00	0.00	0.00
7	A_u	130	119	6.73	0.00	0.00	0.00
8	B_g	953	871	0.00	1.92	0.75	0.86
9	B_u	3069	2804	80.51	0.00	0.00	0.00
10	B_u	1726	1577	10.18	0.00	0.00	0.00
11	B_u	1353	1236	25.19	0.00	0.00	0.00
12	B_u	303	277	15.95	0.00	0.00	0.00

Atom	x (Å)	y (Å)
C1	-0.333	0.717
C2	0.333	-0.717
H3	-1.469	0.677
H4	1.469	-0.677
O5	0.333	1.791
O6	-0.333	-1.791

	C1	C2	H3	H4	O5	O6
C1		1.5802	1.1367	2.2778	1.2645	2.5080
C2	1.5802		2.2778	1.1367	2.5080	1.2645
H3	1.1367	2.2778		3.2348	2.1187	2.7173
H4	2.2778	1.1367	3.2348		2.7173	2.1187
O5	1.2645	2.5080	2.1187	2.7173		3.6443
O6	2.5080	1.2645	2.7173	2.1187	3.6443

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	112.925	C1	C2	O6	123.301
C2	C1	H3	112.925	C2	C1	O5	123.301
H3	C1	O5	123.774	H4	C2	O6	123.774

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: PBEPBE/STO-3G

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	0.053
2	C	0.053
3	H	0.074
4	H	0.074
5	O	-0.127
6	O	-0.127

	x	y	z
x	2.186	0.447	0.000
y	0.447	3.515	0.000
z	0.000	0.000	0.751

<r²>	79.095
(<r²>)^1/2	8.894

All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)