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	-194.105933
Energy at 298.15K	-194.114809
Nuclear repulsion energy	133.875677

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3657	3635	7.37
2	A	3073	3055	20.85
3	A	3062	3044	33.24
4	A	3054	3036	10.99
5	A	3036	3019	30.46
6	A	2977	2960	14.15
7	A	2958	2941	23.03
8	A	2865	2849	72.62
9	A	1432	1424	4.61
10	A	1422	1414	6.62
11	A	1409	1401	5.09
12	A	1402	1394	0.77
13	A	1369	1361	21.16
14	A	1341	1333	16.64
15	A	1320	1312	2.44
16	A	1308	1300	11.02
17	A	1238	1230	47.42
18	A	1142	1136	35.01
19	A	1117	1110	23.91
20	A	1063	1057	20.51
21	A	939	934	32.79
22	A	911	906	3.84
23	A	888	883	0.23
24	A	812	807	4.17
25	A	466	463	5.27
26	A	399	397	11.16
27	A	348	346	3.87
28	A	310	308	89.09
29	A	262	260	3.29
30	A	219	217	2.94

Atom	x (Å)	y (Å)	z (Å)
C1	0.002	0.041	0.367
C2	-1.209	-0.768	-0.105
C3	1.323	-0.567	-0.090
O4	-0.026	1.375	-0.164
H5	-0.006	0.073	1.487
H6	-2.158	-0.303	0.240
H7	-1.233	-0.813	-1.213
H8	-1.187	-1.804	0.292
H9	2.172	0.062	0.244
H10	1.456	-1.587	0.323
H11	1.355	-0.626	-1.197
H12	-0.885	1.759	0.099

	C1	C2	C3	O4	H5	H6	H7	H8	H9	H10	H11	H12
C1		1.5307	1.5246	1.4351	1.1206	2.1906	2.1794	2.1961	2.1735	2.1834	2.1730	1.9516
C2	1.5307		2.5407	2.4480	2.1650	1.1111	1.1096	1.1097	3.4988	2.8211	2.7910	2.5554
C3	1.5246	2.5407		2.3654	2.1586	3.5068	2.8031	2.8241	1.1076	1.1080	1.1096	3.2130
O4	1.4351	2.4480	2.3654		2.1020	2.7425	2.7102	3.4143	2.5919	3.3469	2.6416	0.9774
H5	1.1206	2.1650	2.1586	2.1020		2.5156	3.0951	2.5189	2.5068	2.4989	3.0891	2.3543
H6	2.1906	1.1111	3.5068	2.7425	2.5156		1.7964	1.7888	4.3449	3.8363	3.8092	2.4269
H7	2.1794	1.1096	2.8031	2.7102	3.0951	1.7964		1.8020	3.8055	3.1919	2.5947	2.9084
H8	2.1961	1.1097	2.8241	3.4143	2.5189	1.7888	1.8020		3.8422	2.6519	3.1723	3.5808
H9	2.1735	3.4988	1.1076	2.5919	2.5068	4.3449	3.8055	3.8422		1.7990	1.7940	3.4994
H10	2.1834	2.8211	1.1080	3.3469	2.4989	3.8363	3.1919	2.6519	1.7990		1.8009	4.0897
H11	2.1730	2.7910	1.1096	2.6416	3.0891	3.8092	2.5947	3.1723	1.7940	1.8009		3.5196
H12	1.9516	2.5554	3.2130	0.9774	2.3543	2.4269	2.9084	3.5808	3.4994	4.0897	3.5196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.037	C1	C2	H7	110.244
C1	C2	H8	111.556	C1	C3	H9	110.318
C1	C3	H10	111.080	C1	C3	H11	110.161
C1	O4	H12	106.445	C2	C1	C3	112.520
C2	C1	O4	111.225	C2	C1	H5	108.500
C3	C1	O4	106.068	C3	C1	H5	108.416
O4	C1	H5	110.061	H6	C2	H7	107.985
H6	C2	H8	107.311	H7	C2	H8	108.576
H9	C3	H10	108.577	H9	C3	H11	108.024
H10	C3	H11	108.600

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.022
2	C	-0.033
3	C	-0.015
4	O	-0.235
5	H	-0.001
6	H	0.018
7	H	0.035
8	H	0.027
9	H	0.035
10	H	0.026
11	H	0.033
12	H	0.133

	x	y	z	Total
	-1.082	-0.493	0.705	1.382
CHELPG
AIM
ESP

	x	y	z
x	6.564	-0.156	-0.060
y	-0.156	6.107	-0.005
z	-0.060	-0.005	5.515

<r²>	89.904
(<r²>)^1/2	9.482

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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