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	hartrees
Energy at 0K	-59.059935
Energy at 298.15K	-59.063123
HF Energy	-59.059935
Nuclear repulsion energy	86.767107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4025	3629	148.09
2	A'	3360	3029	21.74
3	A'	1937	1746	136.81
4	A'	1866	1682	276.01
5	A'	1451	1308	17.59
6	A'	1407	1269	311.39
7	A'	1276	1150	122.12
8	A'	940	847	79.87
9	A'	713	642	21.59
10	A'	547	493	11.96
11	A'	294	265	42.37
12	A"	1083	976	9.53
13	A"	636	574	3.08
14	A"	564	508	276.39
15	A"	169	153	46.17

Atom	x (Å)	y (Å)
C1	-0.771	-0.758
C2	0.000	0.571
O3	-0.164	-1.819
O4	-0.587	1.634
O5	1.348	0.464
H6	-1.852	-0.679
H7	1.698	-0.430

	C1	C2	O3	O4	O5	H6	H7
C1		1.5365	1.2221	2.3993	2.4464	1.0843	2.4902
C2	1.5365		2.3958	1.2142	1.3525	2.2346	1.9712
O3	1.2221	2.3958		3.4789	2.7390	2.0368	2.3229
O4	2.3993	1.2142	3.4789		2.2611	2.6367	3.0792
O5	2.4464	1.3525	2.7390	2.2611		3.3986	0.9607
H6	1.0843	2.2346	2.0368	2.6367	3.3986		3.5587
H7	2.4902	1.9712	2.3229	3.0792	0.9607	3.5587

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.993	C1	C2	O5	115.584
C2	C1	O3	120.139	C2	C1	H6	115.929
C2	O5	H7	115.859	O3	C1	H6	123.932
O4	C2	O5	123.423

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

using model chemistry: HF/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
	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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Number	Element	Mulliken
1	C	-0.041
2	C	0.200
3	O	-0.198
4	O	-0.173
5	O	-0.446
6	H	0.210
7	H	0.448

	x	y	z	Total
	-0.752	-2.452	0.000	2.564
CHELPG
AIM
ESP

	x	y	z
x	3.951	-1.195	0.000
y	-1.195	5.280	0.000
z	0.000	0.000	2.011

<r²>	82.680
(<r²>)^1/2	9.093