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	hartrees
Energy at 0K	-303.031132
Energy at 298.15K	-303.034302
HF Energy	-303.031132
Nuclear repulsion energy	163.557203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3519	73.12
2	A'	3016	2903	54.58
3	A'	1882	1812	198.39
4	A'	1821	1753	117.31
5	A'	1400	1348	373.02
6	A'	1355	1304	17.97
7	A'	1219	1174	5.02
8	A'	891	857	47.16
9	A'	693	667	16.12
10	A'	502	484	5.35
11	A'	288	278	35.80
12	A"	1010	972	2.90
13	A"	709	682	100.94
14	A"	578	556	37.11
15	A"	176	170	26.28

Atom	x (Å)	y (Å)
C1	-0.745	-0.754
C2	0.000	0.585
O3	-0.145	-1.797
O4	-0.578	1.633
O5	1.323	0.440
H6	-1.847	-0.681
H7	1.518	-0.513

	C1	C2	O3	O4	O5	H6	H7
C1		1.5326	1.2028	2.3929	2.3883	1.1038	2.2763
C2	1.5326		2.3860	1.1967	1.3311	2.2393	1.8740
O3	1.2028	2.3860		3.4567	2.6753	2.0344	2.1007
O4	2.3929	1.1967	3.4567		2.2446	2.6394	3.0002
O5	2.3883	1.3311	2.6753	2.2446		3.3623	0.9730
H6	1.1038	2.2393	2.0344	2.6394	3.3623		3.3691
H7	2.2763	1.8740	2.1007	3.0002	0.9730	3.3691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.024	C1	C2	O5	112.832
C2	C1	O3	120.974	C2	C1	H6	115.323
C2	O5	H7	107.830	O3	C1	H6	123.703
O4	C2	O5	125.145

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

using model chemistry: B3PW91/6-311G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.018
2	C	0.390
3	O	-0.273
4	O	-0.302
5	O	-0.478
6	H	0.221
7	H	0.423

	x	y	z	Total
	-0.308	-2.009	0.000	2.032
CHELPG
AIM
ESP

	x	y	z
x	4.781	-0.719	0.000
y	-0.719	5.302	0.000
z	0.000	0.000	2.258

<r²>	99.006
(<r²>)^1/2	9.950