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	hartrees
Energy at 0K	-302.313591
Energy at 298.15K	-302.316738
HF Energy	-301.473583
Nuclear repulsion energy	162.337110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3611	3506
2	A'	3065	2975
3	A'	1877	1822
4	A'	1772	1721
5	A'	1428	1386
6	A'	1366	1326
7	A'	1251	1215
8	A'	899	873
9	A'	685	665
10	A'	508	493
11	A'	298	289
12	A"	983	955
13	A"	689	669
14	A"	562	546
15	A"	177	171

Atom	x (Å)	y (Å)
C1	-0.756	-0.747
C2	0.000	0.581
O3	-0.147	-1.807
O4	-0.580	1.645
O5	1.336	0.436
H6	-1.857	-0.673
H7	1.519	-0.530

	C1	C2	O3	O4	O5	H6	H7
C1		1.5281	1.2225	2.3983	2.4027	1.1035	2.2852
C2	1.5281		2.3928	1.2116	1.3436	2.2406	1.8824
O3	1.2225	2.3928		3.4791	2.6887	2.0516	2.0992
O4	2.3983	1.2116	3.4791		2.2654	2.6463	3.0229
O5	2.4027	1.3436	2.6887	2.2654		3.3795	0.9834
H6	1.1035	2.2406	2.0516	2.6463	3.3795		3.3789
H7	2.2852	1.8824	2.0992	3.0229	0.9834	3.3789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.763	C1	C2	O5	113.426
C2	C1	O3	120.501	C2	C1	H6	115.795
C2	O5	H7	106.964	O3	C1	H6	123.705
O4	C2	O5	124.812

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

using model chemistry: CCSD(T)=FULL/6-31G*

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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