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	-43.796128
Energy at 298.15K	-43.807140
Nuclear repulsion energy	109.316842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3687	3563	9.17
2	A	3150	3044	63.37
3	A	3128	3023	89.35
4	A	3123	3018	25.93
5	A	3121	3016	98.87
6	A	3113	3008	23.90
7	A	3072	2969	16.15
8	A	3024	2922	78.07
9	A	3018	2916	23.05
10	A	3016	2914	47.17
11	A	1540	1488	16.46
12	A	1533	1481	6.54
13	A	1526	1475	2.15
14	A	1522	1470	4.00
15	A	1515	1464	0.59
16	A	1458	1409	10.23
17	A	1441	1392	10.23
18	A	1420	1372	11.45
19	A	1399	1351	1.20
20	A	1357	1311	10.67
21	A	1337	1292	0.39
22	A	1256	1214	11.25
23	A	1222	1181	1.34
24	A	1167	1128	5.79
25	A	1106	1069	21.95
26	A	1007	973	47.06
27	A	988	955	3.79
28	A	950	918	20.06
29	A	936	904	33.83
30	A	908	878	5.10
31	A	809	782	9.43
32	A	470	454	4.96
33	A	412	398	1.28
34	A	349	337	6.19
35	A	266	257	133.48
36	A	248	240	21.59
37	A	228	221	30.63
38	A	205	198	1.39
39	A	101	97	6.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.462	0.003	-0.353
C2	-0.783	-0.716	0.265
C3	1.766	-0.791	0.019
C4	0.565	1.500	0.112
O5	-2.085	-0.115	-0.170
H6	0.332	-0.017	-1.459
H7	1.704	-1.846	-0.329
H8	2.655	-0.323	-0.454
H9	1.924	-0.796	1.122
H10	-0.309	2.095	-0.236
H11	0.621	1.564	1.223
H12	1.478	1.974	-0.307
H13	-0.849	-1.760	-0.098
H14	-0.719	-0.719	1.379
H15	-2.216	0.765	0.259

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5650	1.5714	1.5707	2.5568	1.1142	2.2277	2.2195	2.2253	2.2322	2.2236	2.2179	2.2122	2.2176	2.8514
C2	1.5650		2.5614	2.5981	1.4991	2.1689	2.7952	3.5344	2.8407	2.8943	2.8440	3.5606	1.1071	1.1160	2.0616
C3	1.5714	2.5614		2.5889	3.9146	2.2007	1.1122	1.1113	1.1136	3.5634	2.8820	2.7997	2.7910	2.8337	4.2824
C4	1.5707	2.5981	2.5889		3.1158	2.1963	3.5621	2.8310	2.8536	1.1121	1.1144	1.1114	3.5596	2.8599	2.8801
O5	2.5568	1.4991	3.9146	3.1158		2.7412	4.1692	4.7536	4.2673	2.8360	3.4760	4.1328	2.0592	2.1518	0.9876
H6	1.1142	2.1689	2.2007	2.1963	2.7412		2.5510	2.5501	3.1315	2.5232	3.1268	2.5702	2.5073	3.1072	3.1713
H7	2.2277	2.7952	1.1122	3.5621	4.1692	2.5510		1.8002	1.8038	4.4260	3.8997	3.8270	2.5651	3.1717	4.7471
H8	2.2195	3.5344	1.1113	2.8310	4.7536	2.5501	1.8002		1.8005	3.8311	3.2418	2.5853	3.8044	3.8608	5.0424
H9	2.2253	2.8407	1.1136	2.8536	4.2673	3.1315	1.8038	1.8005		3.8971	2.6981	3.1493	3.1794	2.6574	4.5089
H10	2.2322	2.8943	3.5634	1.1121	2.8360	2.5232	4.4260	3.8311	3.8971		1.8093	1.7922	3.8950	3.2702	2.3774
H11	2.2236	2.8440	2.8820	1.1144	3.4760	3.1268	3.8997	3.2418	2.6981	1.8093		1.8011	3.8673	2.6522	3.1016
H12	2.2179	3.5606	2.7997	1.1114	4.1328	2.5702	3.8270	2.5853	3.1493	1.7922	1.8011		4.4051	3.8635	3.9283
H13	2.2122	1.1071	2.7910	3.5596	2.0592	2.5073	2.5651	3.8044	3.1794	3.8950	3.8673	4.4051		1.8116	2.8939
H14	2.2176	1.1160	2.8337	2.8599	2.1518	3.1072	3.1717	3.8608	2.6574	3.2702	2.6522	3.8635	1.8116		2.3874
H15	2.8514	2.0616	4.2824	2.8801	0.9876	3.1713	4.7471	5.0424	4.5089	2.3774	3.1016	3.9283	2.8939	2.3874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.094	C1	C2	H13	110.592
C1	C2	H14	110.496	C1	C3	H7	111.060
C1	C3	H8	110.474	C1	C3	H9	110.793
C1	C4	H10	111.475	C1	C4	H11	110.671
C1	C4	H12	110.401	C2	C1	C3	109.505
C2	C1	C4	111.904	C2	C1	H6	106.892
C2	O5	H15	110.307	C3	C1	C4	110.964
C3	C1	H6	108.867	C4	C1	H6	108.578
O5	C2	H13	103.369	O5	C2	H14	109.873
H7	C3	H8	108.109	H7	C3	H9	108.262
H8	C3	H9	108.036	H10	C4	H11	108.713
H10	C4	H12	107.421	H11	C4	H12	108.035
H13	C2	H14	109.156

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)

using model chemistry: MP2/CEP-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

All results from a given calculation for C4H10O (1-Propanol, 2-methyl-)

using model chemistry: MP2/CEP-31G

States and conformations

All results from a given calculation for C₄H₁₀O (1-Propanol, 2-methyl-)