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	hartrees
Energy at 0K	-299.777797
Energy at 298.15K	-299.781171
HF Energy	-299.777797
Nuclear repulsion energy	163.871161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3849	3486	121.14
2	A'	3301	2990	22.03
3	A'	2027	1836	182.35
4	A'	1914	1733	102.28
5	A'	1480	1340	29.54
6	A'	1408	1275	429.28
7	A'	1290	1168	10.91
8	A'	918	832	58.01
9	A'	734	664	20.43
10	A'	547	496	6.58
11	A'	305	276	41.76
12	A"	1154	1045	10.20
13	A"	670	607	5.54
14	A"	628	568	230.80
15	A"	229	207	29.50

Atom	x (Å)	y (Å)
C1	-0.767	-0.730
C2	0.000	0.576
O3	-0.174	-1.782
O4	-0.548	1.637
O5	1.329	0.404
H6	-1.839	-0.624
H7	1.586	-0.530

	C1	C2	O3	O4	O5	H6	H7
C1		1.5145	1.2071	2.3778	2.3831	1.0768	2.3614
C2	1.5145		2.3637	1.1947	1.3396	2.1952	1.9335
O3	1.2071	2.3637		3.4393	2.6526	2.0276	2.1593
O4	2.3778	1.1947	3.4393		2.2452	2.6037	3.0417
O5	2.3831	1.3396	2.6526	2.2452		3.3298	0.9696
H6	1.0768	2.1952	2.0276	2.6037	3.3298		3.4257
H7	2.3614	1.9335	2.1593	3.0417	0.9696	3.4257

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O4	122.284	C1	C2	O5	113.083
C2	C1	O3	120.145	C2	C1	H6	114.753
C2	O5	H7	112.732	O3	C1	H6	125.102
O4	C2	O5	124.634

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

using model chemistry: HF/3-21G

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	0.261
2	C	0.814
3	O	-0.508
4	O	-0.557
5	O	-0.717
6	H	0.270
7	H	0.437

	x	y	z	Total
	-0.761	-2.304	0.000	2.427
CHELPG
AIM
ESP

	x	y	z
x	3.620	-1.011	0.000
y	-1.011	4.534	0.000
z	0.000	0.000	1.383

<r²>	98.868
(<r²>)^1/2	9.943