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	hartrees
Energy at 0K	-302.435622
Energy at 298.15K
HF Energy	-301.527210
Nuclear repulsion energy	161.736022

Atom	x (Å)	y (Å)
C1	-0.758	-0.755
C2	0.000	0.582
O3	-0.152	-1.818
O4	-0.581	1.647
O5	1.343	0.448
H6	-1.865	-0.676
H7	1.533	-0.510

	C1	C2	O3	O4	O5	H6	H7
C1		1.5365	1.2230	2.4090	2.4211	1.1102	2.3035
C2	1.5365		2.4041	1.2138	1.3497	2.2494	1.8819
O3	1.2230	2.4041		3.4915	2.7150	2.0585	2.1328
O4	2.4090	1.2138	3.4915		2.2670	2.6546	3.0204
O5	2.4211	1.3497	2.7150	2.2670		3.3995	0.9772
H6	1.1102	2.2494	2.0585	2.6546	3.3995		3.4019
H7	2.3035	1.8819	2.1328	3.0204	0.9772	3.4019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.862	C1	C2	O5	113.883
C2	C1	O3	120.781	C2	C1	H6	115.458
C2	O5	H7	106.854	O3	C1	H6	123.761
O4	C2	O5	124.255

All results from a given calculation for CHOCOOH (oxo acetic acid)

using model chemistry: CCSD(T)=FULL/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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