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	hartrees
Energy at 0K	-60.420025
Energy at 298.15K	-60.423062
HF Energy	-60.420025
Nuclear repulsion energy	86.489422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3652	3527	83.84
2	A'	3039	2935	49.94
3	A'	1848	1784	200.29
4	A'	1785	1724	136.40
5	A'	1378	1331	356.17
6	A'	1324	1279	26.76
7	A'	1200	1159	2.99
8	A'	868	838	46.93
9	A'	667	645	15.27
10	A'	485	468	5.72
11	A'	273	263	34.25
12	A"	979	945	4.62
13	A"	660	638	90.15
14	A"	553	534	37.01
15	A"	168	163	29.18

Atom	x (Å)	y (Å)
C1	-0.758	-0.772
C2	0.000	0.592
O3	-0.143	-1.830
O4	-0.593	1.656
O5	1.346	0.459
H6	-1.868	-0.697
H7	1.538	-0.506

	C1	C2	O3	O4	O5	H6	H7
C1		1.5605	1.2239	2.4330	2.4374	1.1121	2.3113
C2	1.5605		2.4265	1.2174	1.3523	2.2692	1.8897
O3	1.2239	2.4265		3.5145	2.7307	2.0636	2.1399
O4	2.4330	1.2174	3.5145		2.2780	2.6755	3.0351
O5	2.4374	1.3523	2.7307	2.2780		3.4149	0.9839
H6	1.1121	2.2692	2.0636	2.6755	3.4149		3.4108
H7	2.3113	1.8897	2.1399	3.0351	0.9839	3.4108

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.798	C1	C2	O5	113.414
C2	C1	O3	120.777	C2	C1	H6	115.194
C2	O5	H7	106.912	O3	C1	H6	124.029
O4	C2	O5	124.788

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

using model chemistry: B3LYP/CEP-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	-0.201
2	C	0.006
3	O	-0.082
4	O	-0.069
5	O	-0.281
6	H	0.217
7	H	0.410

	x	y	z	Total
	-0.460	-2.017	0.000	2.069
CHELPG
AIM
ESP

	x	y	z
x	4.714	-0.687	0.000
y	-0.687	5.636	0.000
z	0.000	0.000	2.428

<r²>	81.922
(<r²>)^1/2	9.051