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	hartrees
Energy at 0K	-301.382675
Energy at 298.15K	-301.385916
HF Energy	-301.382675
Nuclear repulsion energy	162.647119

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4016	3616	158.50
2	A'	3352	3018	16.57
3	A'	1964	1768	170.10
4	A'	1886	1699	276.30
5	A'	1475	1328	30.73
6	A'	1404	1265	339.61
7	A'	1289	1160	79.22
8	A'	940	846	77.81
9	A'	724	652	20.87
10	A'	553	498	11.56
11	A'	300	270	41.30
12	A"	1112	1001	9.79
13	A"	653	588	0.72
14	A"	587	529	275.92
15	A"	176	159	45.60

Atom	x (Å)	y (Å)
C1	-0.761	-0.749
C2	0.000	0.568
O3	-0.164	-1.806
O4	-0.586	1.621
O5	1.339	0.458
H6	-1.837	-0.666
H7	1.689	-0.432

	C1	C2	O3	O4	O5	H6	H7
C1		1.5215	1.2140	2.3771	2.4224	1.0789	2.4710
C2	1.5215		2.3799	1.2051	1.3433	2.2128	1.9632
O3	1.2140	2.3799		3.4533	2.7176	2.0248	2.3070
O4	2.3771	1.2051	3.4533		2.2486	2.6069	3.0647
O5	2.4224	1.3433	2.7176	2.2486		3.3687	0.9569
H6	1.0789	2.2128	2.0248	2.6069	3.3687		3.5340
H7	2.4710	1.9632	2.3070	3.0647	0.9569	3.5340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	120.902	C1	C2	O5	115.328
C2	C1	O3	120.505	C2	C1	H6	115.578
C2	O5	H7	116.184	O3	C1	H6	123.916
O4	C2	O5	123.770

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

using model chemistry: HF/SDD

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	0.061
2	C	0.466
3	O	-0.314
4	O	-0.331
5	O	-0.569
6	H	0.228
7	H	0.459

	x	y	z	Total
	-0.690	-2.411	0.000	2.507
CHELPG
AIM
ESP

	x	y	z
x	3.980	-1.173	0.000
y	-1.173	5.225	0.000
z	0.000	0.000	1.873

<r²>	101.103
(<r²>)^1/2	10.055