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	hartrees
Energy at 0K	-302.699107
Energy at 298.15K	-302.693500
HF Energy	-301.477123
Nuclear repulsion energy	165.376419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4037	4037	125.15
2	A'	3252	3252	36.13
3	A'	2091	2091	210.15
4	A'	2023	2023	303.88
5	A'	1540	1540	419.00
6	A'	1470	1470	36.33
7	A'	1329	1329	24.02
8	A'	976	976	53.60
9	A'	748	748	27.77
10	A'	557	557	8.19
11	A'	314	314	37.39
12	A"	1124	1124	3.48
13	A"	683	683	27.23
14	A"	628	628	165.52
15	A"	178	178	36.42

Atom	x (Å)	y (Å)
C1	-0.734	-0.764
C2	0.000	0.577
O3	-0.136	-1.783
O4	-0.591	1.593
O5	1.309	0.472
H6	-1.822	-0.695
H7	1.573	-0.439

	C1	C2	O3	O4	O5	H6	H7
C1		1.5292	1.1815	2.3617	2.3877	1.0906	2.3302
C2	1.5292		2.3645	1.1754	1.3131	2.2227	1.8731
O3	1.1815	2.3645		3.4069	2.6781	2.0070	2.1746
O4	2.3617	1.1754	3.4069		2.2065	2.5984	2.9692
O5	2.3877	1.3131	2.6781	2.2065		3.3416	0.9484
H6	1.0906	2.2227	2.0070	2.5984	3.3416		3.4054
H7	2.3302	1.8731	2.1746	2.9692	0.9484	3.4054

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	121.109	C1	C2	O5	114.070
C2	C1	O3	120.909	C2	C1	H6	115.051
C2	O5	H7	110.809	O3	C1	H6	124.041
O4	C2	O5	124.821

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

using model chemistry: CBS-Q

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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