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	hartrees
Energy at 0K	-301.556346
Energy at 298.15K	-301.559687
HF Energy	-301.556346
Nuclear repulsion energy	165.519341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4099	3707	115.21
2	A'	3244	2934	41.47
3	A'	2078	1880	200.71
4	A'	2011	1819	320.38
5	A'	1533	1387	424.16
6	A'	1479	1338	42.13
7	A'	1329	1202	17.26
8	A'	975	881	54.68
9	A'	750	678	28.89
10	A'	558	504	8.47
11	A'	313	283	37.12
12	A"	1125	1017	3.37
13	A"	685	620	24.13
14	A"	628	568	165.54
15	A"	177	160	35.99

Atom	x (Å)	y (Å)
C1	-0.732	-0.764
C2	0.000	0.577
O3	-0.136	-1.783
O4	-0.593	1.590
O5	1.309	0.474
H6	-1.818	-0.697
H7	1.577	-0.433

	C1	C2	O3	O4	O5	H6	H7
C1		1.5282	1.1798	2.3582	2.3866	1.0881	2.3323
C2	1.5282		2.3639	1.1736	1.3127	2.2202	1.8726
O3	1.1798	2.3639		3.4034	2.6793	2.0013	2.1810
O4	2.3582	1.1736	3.4034		2.2053	2.5945	2.9665
O5	2.3866	1.3127	2.6793	2.2053		3.3385	0.9452
H6	1.0881	2.2202	2.0013	2.5945	3.3385		3.4049
H7	2.3323	1.8726	2.1810	2.9665	0.9452	3.4049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.025	C1	C2	O5	114.080
C2	C1	O3	121.072	C2	C1	H6	115.089
C2	O5	H7	111.014	O3	C1	H6	123.839
O4	C2	O5	124.895

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

using model chemistry: HF/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	0.107
2	C	0.543
3	O	-0.362
4	O	-0.397
5	O	-0.593
6	H	0.235
7	H	0.467

	x	y	z	Total
	-0.348	-2.101	0.000	2.130
CHELPG
AIM
ESP

	x	y	z
x	4.152	-0.829	0.000
y	-0.829	4.816	0.000
z	0.000	0.000	2.138

<r²>	97.744
(<r²>)^1/2	9.887