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	hartrees
Energy at 0K	-302.575550
Energy at 298.15K
HF Energy	-301.585842
Nuclear repulsion energy	162.739810

Atom	x (Å)	y (Å)
C1	-0.753	-0.754
C2	0.000	0.581
O3	-0.151	-1.807
O4	-0.578	1.636
O5	1.335	0.448
H6	-1.849	-0.676
H7	1.522	-0.507

	C1	C2	O3	O4	O5	H6	H7
C1		1.5334	1.2128	2.3972	2.4096	1.0988	2.2880
C2	1.5334		2.3935	1.2031	1.3416	2.2361	1.8706
O3	1.2128	2.3935		3.4701	2.7012	2.0402	2.1188
O4	2.3972	1.2031	3.4701		2.2522	2.6387	3.0003
O5	2.4096	1.3416	2.7012	2.2522		3.3767	0.9731
H6	1.0988	2.2361	2.0402	2.6387	3.3767		3.3748
H7	2.2880	1.8706	2.1188	3.0003	0.9731	3.3748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.862	C1	C2	O5	113.717
C2	C1	O3	120.837	C2	C1	H6	115.326
C2	O5	H7	106.743	O3	C1	H6	123.837
O4	C2	O5	124.421

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

using model chemistry: CCSD(T)=FULL/TZVP

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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