CCCBDB calculation results Page

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

Conformer 1 (CS)

Jump to S1C2

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-304.322769
Energy at 298.15K	-304.328470
HF Energy	-304.322769
Nuclear repulsion energy	180.780890

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3659	78.22
2	A	3805	3637	80.18
3	A	3065	2930	14.90
4	A	3035	2901	30.55
5	A	1854	1772	308.63
6	A	1501	1435	1.44
7	A	1485	1420	15.36
8	A	1372	1312	136.42
9	A	1310	1252	29.14
10	A	1277	1220	0.02
11	A	1201	1149	119.01
12	A	1150	1099	242.26
13	A	1046	1000	2.30
14	A	872	834	42.56
15	A	663	634	116.82
16	A	661	632	18.23
17	A	515	493	9.37
18	A	480	459	25.04
19	A	354	338	79.47
20	A	273	261	10.80
21	A	97	92	7.84

Unscaled Zero Point Vibrational Energy (zpe) 14920.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 14264.2 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/cc-pVTZ

A	B	C
0.36164	0.13648	0.10094

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.740	-0.741	0.008
C2	0.515	0.099	0.001
O3	1.624	-0.641	-0.007
O4	0.503	1.300	0.004
O5	-1.880	0.055	-0.009
H6	-0.706	-1.413	-0.855
H7	-0.716	-1.367	0.906
H8	-1.583	0.970	-0.009
H9	2.380	-0.044	-0.003

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5107	2.3667	2.3900	1.3912	1.0942	1.0949	1.9074	3.1971
C2	1.5107		1.3338	1.2005	2.3958	2.1236	2.1177	2.2713	1.8703
O3	2.3667	1.3338		2.2414	3.5733	2.5967	2.6149	3.5890	0.9631
O4	2.3900	1.2005	2.2414		2.6889	3.0917	3.0678	2.1121	2.3078
O5	1.3912	2.3958	3.5733	2.6889		2.0622	2.0539	0.9615	4.2614
H6	1.0942	2.1236	2.5967	3.0917	2.0622		1.7618	2.6766	3.4814
H7	1.0949	2.1177	2.6149	3.0678	2.0539	1.7618		2.6552	3.4873
H8	1.9074	2.2713	3.5890	2.1121	0.9615	2.6766	2.6552		4.0902
H9	3.1971	1.8703	0.9631	2.3078	4.2614	3.4814	3.4873	4.0902

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	112.470	C1	C2	O4	123.252
C1	O5	H8	106.919	C2	C1	O5	111.233
C2	C1	H6	108.154	C2	C1	H7	107.656
C2	O3	H9	107.940	O3	C2	O4	124.278
O5	C1	H6	111.581	O5	C1	H7	110.850
H6	C1	H7	107.182

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.079
2	C	0.261
3	O	-0.233
4	O	-0.324
5	O	-0.340
6	H	0.066
7	H	0.066
8	H	0.210
9	H	0.215

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

	x	y	z	Total
	2.094	-0.981	-0.000	2.313
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.302	-0.120	-0.004
y	-0.120	-30.436	-0.001
z	-0.004	-0.001	-28.070

Traceless
	x	y	z
x	0.951	-0.120	-0.004
y	-0.120	-2.250	-0.001
z	-0.004	-0.001	1.298

Polar
3z²-r²	2.597
x²-y²	2.134
xy	-0.120
xz	-0.004
yz	-0.001

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

	x	y	z
x	5.740	-0.060	-0.000
y	-0.060	5.614	0.000
z	-0.000	0.000	3.671

<r²> (average value of r²) Å²

<r²>	110.100
(<r²>)^1/2	10.493

Conformer 2 (C1)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-304.322769
Energy at 298.15K	-304.328469
HF Energy	-304.322769
Nuclear repulsion energy	180.780801

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3827	3659	78.21
2	A	3805	3637	80.18
3	A	3065	2931	14.90
4	A	3035	2901	30.55
5	A	1854	1772	308.61
6	A	1501	1435	1.45
7	A	1485	1420	15.34
8	A	1372	1312	136.27
9	A	1310	1252	29.10
10	A	1277	1220	0.02
11	A	1201	1149	118.79
12	A	1150	1099	242.68
13	A	1046	1000	2.31
14	A	872	834	42.56
15	A	663	634	116.91
16	A	661	632	18.10
17	A	515	492	9.39
18	A	480	459	25.05
19	A	354	338	79.48
20	A	273	261	10.80
21	A	96	92	7.84

Unscaled Zero Point Vibrational Energy (zpe) 14920.7 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 14264.1 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/cc-pVTZ

A	B	C
0.36164	0.13648	0.10094

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.764	-0.695	0.182
C2	0.517	0.085	-0.022
O3	1.608	-0.670	-0.106
O4	0.563	1.286	0.091
O5	-1.885	0.054	-0.184
H6	-0.730	-1.618	-0.395
H7	-0.804	-0.985	1.244
H8	-1.638	0.981	-0.081
H9	2.367	-0.075	-0.144

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5138	2.3897	2.3862	1.3969	1.0892	1.1012	1.9082	3.2090
C2	1.5138		1.3301	1.2065	2.4075	2.1436	2.1191	2.3337	1.8617
O3	2.3897	1.3301		2.2263	3.5682	2.5393	2.7814	3.6416	0.9656
O4	2.3862	1.2065	2.2263		2.7545	3.2156	2.8901	2.2283	2.2722
O5	1.3969	2.4075	3.5682	2.7545		2.0428	2.0707	0.9654	4.2546
H6	1.0892	2.1436	2.5393	3.2156	2.0428		1.7588	2.7707	3.4695
H7	1.1012	2.1191	2.7814	2.8901	2.0707	1.7588		2.5130	3.5791
H8	1.9082	2.3337	3.6416	2.2283	0.9654	2.7707	2.5130		4.1423
H9	3.2090	1.8617	0.9656	2.2722	4.2546	3.4695	3.5791	4.1423

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	114.195	C1	C2	O4	122.201
C1	O5	H8	106.324	C2	C1	O5	111.543
C2	C1	H6	109.802	C2	C1	H7	107.216
C2	O3	H9	107.314	O3	C2	O4	122.655
O5	C1	H6	109.885	O5	C1	H7	111.426
H6	C1	H7	106.826

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.079
2	C	0.261
3	O	-0.233
4	O	-0.324
5	O	-0.340
6	H	0.066
7	H	0.066
8	H	0.210
9	H	0.215

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

	x	y	z	Total
	2.094	-0.981	-0.001	2.312
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-28.303	-0.119	0.001
y	-0.119	-30.435	-0.001
z	0.001	-0.001	-28.070

Traceless
	x	y	z
x	0.950	-0.119	0.001
y	-0.119	-2.249	-0.001
z	0.001	-0.001	1.299

Polar
3z²-r²	2.598
x²-y²	2.132
xy	-0.119
xz	0.001
yz	-0.001

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

	x	y	z
x	5.740	-0.060	0.000
y	-0.060	5.614	0.000
z	0.000	0.000	3.671

<r²> (average value of r²) Å²

<r²>	110.101
(<r²>)^1/2	10.493

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

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