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	hartrees
Energy at 0K	-303.192836
Energy at 298.15K	-303.195975
HF Energy	-303.192836
Nuclear repulsion energy	163.245891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3587	3473	91.35
2	A'	2997	2902	46.79
3	A'	1832	1774	201.45
4	A'	1773	1717	89.43
5	A'	1371	1327	322.28
6	A'	1347	1305	23.91
7	A'	1205	1167	3.23
8	A'	877	850	48.28
9	A'	679	657	13.40
10	A'	492	476	5.25
11	A'	275	266	35.97
12	A"	1012	980	3.06
13	A"	713	690	78.51
14	A"	570	552	19.95
15	A"	172	167	25.39

Atom	x (Å)	y (Å)
C1	-0.743	-0.759
C2	0.000	0.586
O3	-0.148	-1.807
O4	-0.580	1.636
O5	1.325	0.448
H6	-1.842	-0.676
H7	1.521	-0.504

	C1	C2	O3	O4	O5	H6	H7
C1		1.5363	1.2045	2.4012	2.3942	1.1027	2.2775
C2	1.5363		2.3971	1.2000	1.3319	2.2327	1.8710
O3	1.2045	2.3971		3.4703	2.6935	2.0368	2.1168
O4	2.4012	1.2000	3.4703		2.2447	2.6345	2.9991
O5	2.3942	1.3319	2.6935	2.2447		3.3605	0.9727
H6	1.1027	2.2327	2.0368	2.6345	3.3605		3.3671
H7	2.2775	1.8710	2.1168	2.9991	0.9727	3.3671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.212	C1	C2	O5	112.985
C2	C1	O3	121.521	C2	C1	H6	114.571
C2	O5	H7	107.536	O3	C1	H6	123.908
O4	C2	O5	124.804

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

using model chemistry: TPSSh/cc-pVTZ

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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Number	Element	Mulliken
1	C	0.157
2	C	0.241
3	O	-0.242
4	O	-0.261
5	O	-0.203
6	H	0.084
7	H	0.223

	x	y	z	Total
	-0.335	-1.862	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	5.284	-0.591	0.000
y	-0.591	5.939	0.000
z	0.000	0.000	2.805

<r²>	99.092
(<r²>)^1/2	9.954