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	hartrees
Energy at 0K	-302.752024
Energy at 298.15K	-302.755098
HF Energy	-302.752024
Nuclear repulsion energy	161.898567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3398	3350	79.94
2	A'	2944	2902	56.24
3	A'	1812	1786	151.71
4	A'	1744	1719	63.05
5	A'	1369	1349	335.48
6	A'	1311	1292	7.60
7	A'	1188	1171	1.07
8	A'	862	849	42.23
9	A'	666	657	11.67
10	A'	479	472	4.02
11	A'	285	281	34.81
12	A"	957	944	2.36
13	A"	732	722	86.79
14	A"	541	534	18.67
15	A"	175	172	21.21

Atom	x (Å)	y (Å)
C1	-0.759	-0.748
C2	0.000	0.590
O3	-0.149	-1.808
O4	-0.569	1.665
O5	1.337	0.416
H6	-1.870	-0.671
H7	1.468	-0.570

	C1	C2	O3	O4	O5	H6	H7
C1		1.5376	1.2233	2.4204	2.3967	1.1140	2.2336
C2	1.5376		2.4024	1.2168	1.3480	2.2555	1.8711
O3	1.2233	2.4024		3.4987	2.6744	2.0627	2.0361
O4	2.4204	1.2168	3.4987		2.2787	2.6745	3.0245
O5	2.3967	1.3480	2.6744	2.2787		3.3860	0.9949
H6	1.1140	2.2555	2.0627	2.6745	3.3860		3.3395
H7	2.2336	1.8711	2.0361	3.0245	0.9949	3.3395

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.561	C1	C2	O5	112.150
C2	C1	O3	120.534	C2	C1	H6	115.633
C2	O5	H7	104.994	O3	C1	H6	123.833
O4	C2	O5	125.289

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

using model chemistry: PBEPBE/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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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	0.153
2	C	0.507
3	O	-0.341
4	O	-0.392
5	O	-0.519
6	H	0.172
7	H	0.419

	x	y	z	Total
	-0.330	-1.899	0.000	1.927
CHELPG
AIM
ESP

	x	y	z
x	4.962	-0.646	0.000
y	-0.646	5.492	0.000
z	0.000	0.000	2.133

<r²>	100.070
(<r²>)^1/2	10.004