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	hartrees
Energy at 0K	-227.317660
Energy at 298.15K
HF Energy	-226.621898
Nuclear repulsion energy	100.749827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A_g	2984	2918
2	A_g	1738	1700
3	A_g	1356	1325
4	A_g	1088	1063
5	A_g	552	540
6	A_u	800	782
7	A_u	118	115
8	B_g	1041	1018
9	B_u	2979	2913
10	B_u	1714	1676
11	B_u	1315	1286
12	B_u	333	325

Atom	x (Å)	y (Å)
C1	-0.333	0.690
C2	0.333	-0.690
H3	-1.449	0.682
H4	1.449	-0.682
O5	0.333	1.716
O6	-0.333	-1.716

	C1	C2	H3	H4	O5	O6
C1		1.5320	1.1161	2.2488	1.2234	2.4061
C2	1.5320		2.2488	1.1161	2.4061	1.2234
H3	1.1161	2.2488		3.2030	2.0604	2.6452
H4	2.2488	1.1161	3.2030		2.6452	2.0604
O5	1.2234	2.4061	2.0604	2.6452		3.4964
O6	2.4061	1.2234	2.6452	2.0604	3.4964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H4	115.356	C1	C2	O6	121.263
C2	C1	H3	115.356	C2	C1	O5	121.263
H3	C1	O5	123.381	H4	C2	O6	123.381

All results from a given calculation for C₂H₂O₂ (Ethanedial)

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

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

States and conformations

All results from a given calculation for C₂H₂O₂ (Ethanedial)