CCCBDB calculation results Page

Home
- All data for one species
- Geometry
  - Experimental
  - Calculated
  - Comparisons
  - 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
Calculated
- Energy
  - Optimized
  - Reaction
    - Reaction Energy 0K
    - Reaction Energy 298K
  - Internal Rotation
  - Orbital
  - Nuclear repulsion energy
  - Correlation
    - Full vs Frozen core energies
    - Partial correlation energies
  - Ion
  - Excited State
  - Basis Set Extrapolation
    - BSE energy
    - BSE Bond lengths
- Geometry
  - Calculated geometry
    - AIM bond orders
    - One type of bond
  - Rotation
  - Point group
  - State symmetry
  - <r2>
    - Sorted by r2
  - Z-matrix
  - Bad Calculations
- Vibrations
  - Frequencies
    - Animated vibrations
    - Anharmonic
  - Zero point energy (ZPE)
  - Scale Factors
  - Bad Calculations
- Electrostatics
  - Charges
  - Dipole
  - Quadrupole
  - Polarizability
  - Spin
    - Spin density
- Entropy and Heat Capacity
- Reaction
  - Reaction Energy 0K
  - Reaction Energy 298K
  - Isodesmic reactions
  - Transition State
- Lookup by property
  - By frequency
Comparisons
- Geometry
- Vibrations
- Energy
  - Reaction
  - Single point vs optimized
  - DFT grid size on energy
  - Semiempirical enthalpy
  - Internal rotation
  - Similar molecules
- Entropy
- Electrostatics
- Ion
Resources
- Info on Results
  - Calculations Done
  - Basis functions used
  - I/O files
- Glossary
- Conversion Forms
- Links
  - NIST Links
  - External links
- Thermochemistry
- Tutorials
  - Vibrations
    - Why scale vibrations
    - Zero-point energies
  - Entropy
    - Methyl rotor entropy
    - Entropy and conformations
  - Energy
  - Electrostatics
    - Dipole parts by point group
    - Quadrupoles
  - Geometry
    - Angle formulas
  - Cost
    - Cost Comparison
    - Timings Comparison
- Bad Calculations
  - Geometry
  - Vibrations
  - Low excited states
  - Oddities
    - NaCN Is not linear
FAQ Help
- Units
  - Choose Units
  - Explanations
- Credits
- Just show me
  - Show me a calculated geometry
- Summary
- Using
- List
  - Recent molecules
    - Choose a few
  - Molecules
  - Geometry
  - Vibrations
    - Big anharmonicity
  - Energy
    - Enthalpy at 0 Kelvin
  - Similar molecules
  - Ions, Dipoles, etc.
- Index of CCCBDB
- Feedback
  - Error form
  - Wants

	hartrees
Energy at 0K	-194.136611
Energy at 298.15K	-194.145643
Nuclear repulsion energy	135.020706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3802	3616	10.50
2	A	3168	3013	22.86
3	A	3161	3006	48.33
4	A	3154	2999	3.84
5	A	3135	2981	32.79
6	A	3077	2927	11.91
7	A	3060	2910	22.52
8	A	2996	2849	66.71
9	A	1538	1463	5.71
10	A	1526	1452	4.72
11	A	1515	1441	2.02
12	A	1509	1435	0.92
13	A	1460	1389	24.25
14	A	1437	1367	21.33
15	A	1413	1344	1.47
16	A	1395	1327	18.34
17	A	1301	1237	59.91
18	A	1211	1152	44.26
19	A	1186	1127	16.33
20	A	1110	1055	24.96
21	A	996	947	33.97
22	A	963	915	1.83
23	A	937	891	0.47
24	A	845	804	2.86
25	A	484	461	8.18
26	A	417	397	10.58
27	A	362	344	3.03
28	A	324	308	118.99
29	A	274	260	1.20
30	A	228	217	4.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.044	0.364
C2	-1.194	-0.775	-0.103
C3	1.320	-0.552	-0.088
O4	-0.042	1.362	-0.165
H5	-0.006	0.086	1.467
H6	-2.137	-0.321	0.226
H7	-1.206	-0.831	-1.197
H8	-1.159	-1.794	0.299
H9	2.154	0.076	0.241
H10	1.456	-1.558	0.322
H11	1.349	-0.613	-1.182
H12	-0.882	1.756	0.105

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5223	1.5163	1.4208	1.1040	2.1745	2.1591	2.1750	2.1557	2.1643	2.1535	1.9438
C2	1.5223		2.5238	2.4279	2.1484	1.0975	1.0955	1.0957	3.4706	2.7952	2.7671	2.5580
C3	1.5163	2.5238		2.3509	2.1414	3.4797	2.7731	2.8001	1.0940	1.0948	1.0955	3.1963
O4	1.4208	2.4279	2.3509		2.0727	2.7160	2.6884	3.3796	2.5772	3.3180	2.6210	0.9664
H5	1.1040	2.1484	2.1414	2.0727		2.4999	3.0624	2.4955	2.4836	2.4802	3.0564	2.3269
H6	2.1745	1.0975	3.4797	2.7160	2.4999		1.7753	1.7689	4.3094	3.8013	3.7715	2.4300
H7	2.1591	1.0955	2.7731	2.6884	3.0624	1.7753		1.7792	3.7653	3.1497	2.5649	2.9138
H8	2.1750	1.0957	2.8001	3.3796	2.4955	1.7689	1.7792		3.8045	2.6259	3.1432	3.5656
H9	2.1557	3.4706	1.0940	2.5772	2.4836	4.3094	3.7653	3.8045		1.7785	1.7733	3.4727
H10	2.1643	2.7952	1.0948	3.3180	2.4802	3.8013	3.1497	2.6259	1.7785		1.7790	4.0617
H11	2.1535	2.7671	1.0955	2.6210	3.0564	3.7715	2.5649	3.1432	1.7733	1.7790		3.4995
H12	1.9438	2.5580	3.1963	0.9664	2.3269	2.4300	2.9138	3.5656	3.4727	4.0617	3.4995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.168	C1	C2	H7	110.058
C1	C2	H8	111.314	C1	C3	H9	110.302
C1	C3	H10	110.938	C1	C3	H11	110.035
C1	O4	H12	107.498	C2	C1	C3	112.312
C2	C1	O4	111.121	C2	C1	H5	108.735
C3	C1	O4	106.292	C3	C1	H5	108.591
O4	C1	H5	109.730	H6	C2	H7	108.094
H6	C2	H8	107.516	H7	C2	H8	108.578
H9	C3	H10	108.692	H9	C3	H11	108.174
H10	C3	H11	108.631

All results from a given calculation for CH₃CHOHCH₃ (Isopropyl alcohol)

using model chemistry: HSEh1PBE/6-31G*

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. 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

Number	Element	Mulliken
1	C	0.098
2	C	-0.527
3	C	-0.510
4	O	-0.629
5	H	0.139
6	H	0.157
7	H	0.180
8	H	0.168
9	H	0.183
10	H	0.164
11	H	0.176
12	H	0.401

	x	y	z	Total
	-1.181	-0.641	0.817	1.573
CHELPG
AIM
ESP

	x	y	z
x	5.796	-0.177	-0.070
y	-0.177	5.531	-0.043
z	-0.070	-0.043	4.993

<r²>	88.540
(<r²>)^1/2	9.410

All results from a given calculation for CH3CHOHCH3 (Isopropyl alcohol)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃CHOHCH₃ (Isopropyl alcohol)