CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-304.319296
Energy at 298.15K	-304.324868
HF Energy	-304.319296
Nuclear repulsion energy	180.541042

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3656	78.41
2	A	3813	3641	80.02
3	A	3077	2939	14.42
4	A	3044	2907	27.62
5	A	1854	1770	329.48
6	A	1502	1434	0.74
7	A	1484	1417	17.66
8	A	1371	1309	139.39
9	A	1307	1249	27.57
10	A	1271	1214	0.64
11	A	1202	1148	127.61
12	A	1145	1093	238.61
13	A	1046	999	2.05
14	A	871	832	43.54
15	A	663	634	18.51
16	A	655	625	140.62
17	A	510	487	8.83
18	A	482	460	25.38
19	A	309	295	90.51
20	A	290	277	9.63
21	A	50	48	19.12

Unscaled Zero Point Vibrational Energy (zpe) 14885.3 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 14215.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/TZVP

A	B	C
0.36119	0.13594	0.10062

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.741	-0.740	0.010
C2	0.517	0.099	0.002
O3	1.627	-0.642	-0.008
O4	0.507	1.300	0.005
O5	-1.886	0.054	-0.011
H6	-0.706	-1.414	-0.852
H7	-0.719	-1.363	0.912
H8	-1.602	0.974	-0.013
H9	2.388	-0.050	-0.005

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5129	2.3702	2.3922	1.3937	1.0952	1.0959	1.9186	3.2047
C2	1.5129		1.3345	1.2010	2.4037	2.1254	2.1202	2.2930	1.8770
O3	2.3702	1.3345		2.2421	3.5812	2.5981	2.6210	3.6109	0.9643
O4	2.3922	1.2010	2.2421		2.6981	3.0945	3.0691	2.1345	2.3160
O5	1.3937	2.4037	3.5812	2.6981		2.0632	2.0551	0.9625	4.2756
H6	1.0952	2.1254	2.5981	3.0945	2.0632		1.7645	2.6856	3.4861
H7	1.0959	2.1202	2.6210	3.0691	2.0551	1.7645		2.6642	3.4955
H8	1.9186	2.2930	3.6109	2.1345	0.9625	2.6856	2.6642		4.1200
H9	3.2047	1.8770	0.9643	2.3160	4.2756	3.4861	3.4955	4.1200

picture of Hydroxyacetic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	112.538	C1	C2	O4	123.224
C1	O5	H8	107.622	C2	C1	O5	111.512
C2	C1	H6	108.089	C2	C1	H7	107.645
C2	O3	H9	108.401	O3	C2	O4	124.238
O5	C1	H6	111.418	O5	C1	H7	110.707
H6	C1	H7	107.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	0.223
3	O	-0.273
4	O	-0.355
5	O	-0.376
6	H	0.140
7	H	0.139
8	H	0.291
9	H	0.309

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.258	-0.939	0.034	2.445
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.005	-0.156	-0.066
y	-0.156	-30.951	0.011
z	-0.066	0.011	-28.333

Traceless
	x	y	z
x	0.637	-0.156	-0.066
y	-0.156	-2.282	0.011
z	-0.066	0.011	1.645

Polar
3z²-r²	3.289
x²-y²	1.946
xy	-0.156
xz	-0.066
yz	0.011

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.480	-0.124	-0.001
y	-0.124	5.641	-0.001
z	-0.001	-0.001	3.640

<r²> (average value of r²) Å²

<r²>	110.726
(<r²>)^1/2	10.523

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-304.319297
Energy at 298.15K	-304.324869
HF Energy	-304.319297
Nuclear repulsion energy	180.540343

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3828	3656	78.39
2	A	3813	3641	80.12
3	A	3077	2938	14.36
4	A	3044	2907	27.65
5	A	1854	1770	329.49
6	A	1502	1434	0.71
7	A	1484	1417	17.70
8	A	1371	1309	139.20
9	A	1307	1248	28.01
10	A	1271	1214	0.46
11	A	1202	1148	127.85
12	A	1144	1093	238.34
13	A	1046	999	2.01
14	A	871	832	43.59
15	A	663	633	18.04
16	A	655	625	141.17
17	A	510	487	8.72
18	A	482	460	25.43
19	A	309	295	91.61
20	A	290	277	8.51
21	A	50	48	19.06

Unscaled Zero Point Vibrational Energy (zpe) 14885.1 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 14215.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/TZVP

A	B	C
0.36119	0.13594	0.10062

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.765	-0.693	0.185
C2	0.519	0.086	-0.020
O3	1.609	-0.671	-0.107
O4	0.567	1.287	0.091
O5	-1.889	0.052	-0.187
H6	-0.729	-1.618	-0.391
H7	-0.807	-0.979	1.249
H8	-1.655	0.983	-0.076
H9	2.375	-0.082	-0.147

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5152	2.3921	2.3879	1.3992	1.0900	1.1022	1.9159	3.2157
C2	1.5152		1.3306	1.2070	2.4138	2.1439	2.1213	2.3523	1.8683
O3	2.3921	1.3306		2.2272	3.5734	2.5384	2.7877	3.6599	0.9666
O4	2.3879	1.2070	2.2272		2.7628	3.2168	2.8916	2.2487	2.2806
O5	1.3992	2.4138	3.5734	2.7628		2.0437	2.0723	0.9664	4.2664
H6	1.0900	2.1439	2.5384	3.2168	2.0437		1.7613	2.7790	3.4713
H7	1.1022	2.1213	2.7877	2.8916	2.0723	1.7613		2.5147	3.5883
H8	1.9159	2.3523	3.6599	2.2487	0.9664	2.7790	2.5147		4.1692
H9	3.2157	1.8683	0.9666	2.2806	4.2664	3.4713	3.5883	4.1692

picture of Hydroxyacetic acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	114.246	C1	C2	O4	122.202
C1	O5	H8	106.745	C2	C1	O5	111.773
C2	C1	H6	109.682	C2	C1	H7	107.229
C2	O3	H9	107.782	O3	C2	O4	122.648
O5	C1	H6	109.758	O5	C1	H7	111.331
H6	C1	H7	106.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.097
2	C	0.223
3	O	-0.273
4	O	-0.355
5	O	-0.376
6	H	0.139
7	H	0.139
8	H	0.291
9	H	0.309

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.259	-0.939	0.001	2.446
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.007	-0.156	0.000
y	-0.156	-30.950	-0.001
z	0.000	-0.001	-28.333

Traceless
	x	y	z
x	0.635	-0.156	0.000
y	-0.156	-2.280	-0.001
z	0.000	-0.001	1.645

Polar
3z²-r²	3.291
x²-y²	1.944
xy	-0.156
xz	0.000
yz	-0.001

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	5.480	-0.125	0.000
y	-0.125	5.641	0.000
z	0.000	0.000	3.639

<r²> (average value of r²) Å²

<r²>	110.726
(<r²>)^1/2	10.523

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	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. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. 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
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)