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	hartrees
Energy at 0K	-303.098444
Energy at 298.15K	-303.101595
HF Energy	-303.098444
Nuclear repulsion energy	163.819628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3736	3574	106.64
2	A'	3028	2897	35.61
3	A'	1889	1807	241.09
4	A'	1844	1764	136.42
5	A'	1395	1335	327.76
6	A'	1358	1299	14.32
7	A'	1233	1179	12.80
8	A'	895	856	48.54
9	A'	693	663	15.93
10	A'	506	484	6.23
11	A'	279	267	34.85
12	A"	1019	975	3.86
13	A"	693	663	79.69
14	A"	581	555	26.86
15	A"	159	152	28.92

Atom	x (Å)	y (Å)
C1	-0.737	-0.766
C2	0.000	0.583
O3	-0.140	-1.804
O4	-0.590	1.620
O5	1.319	0.467
H6	-1.834	-0.689
H7	1.544	-0.473

	C1	C2	O3	O4	O5	H6	H7
C1		1.5367	1.1973	2.3902	2.3970	1.1004	2.2989
C2	1.5367		2.3909	1.1930	1.3239	2.2319	1.8699
O3	1.1973	2.3909		3.4532	2.6996	2.0282	2.1466
O4	2.3902	1.1930	3.4532		2.2296	2.6227	2.9882
O5	2.3970	1.3239	2.6996	2.2296		3.3584	0.9664
H6	1.1004	2.2319	2.0282	2.6227	3.3584		3.3847
H7	2.2989	1.8699	2.1466	2.9882	0.9664	3.3847

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.734	C1	C2	O5	113.637
C2	C1	O3	121.486	C2	C1	H6	114.627
C2	O5	H7	108.449	O3	C1	H6	123.887
O4	C2	O5	124.629

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

using model chemistry: wB97X-D/aug-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
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. 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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	0.200
2	C	0.712
3	O	-0.638
4	O	-0.584
5	O	-0.337
6	H	0.413
7	H	0.233

	x	y	z	Total
	-0.255	-1.905	0.000	1.922
CHELPG
AIM
ESP

	x	y	z
x	5.709	-0.587	0.000
y	-0.587	6.381	0.000
z	0.000	0.000	3.476

<r²>	98.995
(<r²>)^1/2	9.950