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	hartrees
Energy at 0K	-227.268165
Energy at 298.15K
HF Energy	-226.606404
Nuclear repulsion energy	100.963597

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2940	2802
2	A_g	1779	1696
3	A_g	1367	1303
4	A_g	1078	1028
5	A_g	542	517
6	A_u	817	779
7	A_u	124	118
8	B_g	1062	1012
9	B_u	2963	2824
10	B_u	1757	1674
11	B_u	1327	1265
12	B_u	305	291

Atom	x (Å)	y (Å)
C1	-0.330	0.691
C2	0.330	-0.691
H3	-1.450	0.667
H4	1.450	-0.667
O5	0.330	1.714
O6	-0.330	-1.714

	C1	C2	H3	H4	O5	O6
C1		1.5307	1.1199	2.2385	1.2180	2.4048
C2	1.5307		2.2385	1.1199	2.4048	1.2180
H3	1.1199	2.2385		3.1917	2.0649	2.6315
H4	2.2385	1.1199	3.1917		2.6315	2.0649
O5	1.2180	2.4048	2.0649	2.6315		3.4915
O6	2.4048	1.2180	2.6315	2.0649	3.4915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	114.346	C1	C2	O6	121.647
C2	C1	H3	114.346	C2	C1	O5	121.647
H3	C1	O5	124.007	H4	C2	O6	124.007

All results from a given calculation for C₂H₂O₂ (Ethanedial)

using model chemistry: QCISD(T)/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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All results from a given calculation for C2H2O2 (Ethanedial)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)