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	-233.125288
Energy at 298.15K	-233.136564
Nuclear repulsion energy	193.531728

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3917	3715	25.12
2	A	3166	3003	37.15
3	A	3163	3001	16.32
4	A	3157	2994	57.16
5	A	3151	2989	14.76
6	A	3142	2981	22.63
7	A	3090	2931	16.65
8	A	3069	2911	19.07
9	A	3064	2907	23.14
10	A	3028	2872	47.99
11	A	1536	1457	13.65
12	A	1525	1446	3.95
13	A	1524	1445	2.79
14	A	1513	1435	5.05
15	A	1506	1429	1.00
16	A	1449	1374	31.25
17	A	1429	1356	3.25
18	A	1421	1348	15.53
19	A	1414	1341	2.17
20	A	1383	1312	1.98
21	A	1338	1269	0.48
22	A	1268	1203	12.11
23	A	1219	1157	0.08
24	A	1184	1123	2.58
25	A	1146	1087	4.94
26	A	1109	1052	110.99
27	A	992	941	0.32
28	A	973	923	5.99
29	A	939	891	0.36
30	A	920	873	5.19
31	A	839	796	6.35
32	A	499	474	7.36
33	A	421	400	0.85
34	A	359	341	6.88
35	A	296	281	94.88
36	A	267	254	6.09
37	A	257	243	19.79
38	A	220	208	1.58
39	A	111	105	5.89

Atom	x (Å)	y (Å)	z (Å)
C1	0.448	0.003	-0.353
C2	-0.772	-0.703	0.232
C3	1.717	-0.754	0.030
C4	0.519	1.457	0.106
O5	-2.006	-0.115	-0.148
H6	0.336	-0.013	-1.444
H7	1.672	-1.797	-0.300
H8	2.600	-0.293	-0.421
H9	1.853	-0.749	1.117
H10	-0.352	2.029	-0.228
H11	0.573	1.511	1.200
H12	1.407	1.952	-0.298
H13	-0.810	-1.733	-0.133
H14	-0.670	-0.742	1.329
H15	-2.036	0.746	0.272

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5259	1.5265	1.5268	2.4648	1.0970	2.1772	2.1737	2.1683	2.1818	2.1683	2.1730	2.1550	2.1522	2.6670
C2	1.5259		2.4975	2.5202	1.4189	2.1243	2.7300	3.4591	2.7709	2.8025	2.7657	3.4755	1.0933	1.1019	1.9237
C3	1.5265	2.4975		2.5161	3.7813	2.1518	1.0944	1.0937	1.0958	3.4773	2.7941	2.7435	2.7148	2.7174	4.0490
C4	1.5268	2.5202	2.5161		2.9853	2.1442	3.4760	2.7698	2.7692	1.0942	1.0967	1.0937	3.4646	2.7832	2.6577
O5	2.4648	1.4189	3.7813	2.9853		2.6780	4.0471	4.6174	4.1104	2.7089	3.3335	3.9926	2.0123	2.0876	0.9587
H6	1.0970	2.1243	2.1518	2.1442	2.6780		2.5053	2.5007	3.0668	2.4739	3.0610	2.5141	2.4476	3.0382	3.0244
H7	2.1772	2.7300	1.0944	3.4760	4.0471	2.5053		1.7708	1.7722	4.3286	3.7945	3.7579	2.4887	3.0418	4.5327
H8	2.1737	3.4591	1.0937	2.7698	4.6174	2.5007	1.7708		1.7695	3.7607	3.1607	2.5454	3.7129	3.7359	4.8016
H9	2.1683	2.7709	1.0958	2.7692	4.1104	3.0668	1.7722	1.7695		3.7931	2.5981	3.0815	3.1026	2.5323	4.2515
H10	2.1818	2.8025	3.4773	1.0942	2.7089	2.4739	4.3286	3.7607	3.7931		1.7788	1.7618	3.7913	3.1943	2.1756
H11	2.1683	2.7657	2.7941	1.0967	3.3335	3.0610	3.7945	3.1607	2.5981	1.7788		1.7705	3.7702	2.5764	2.8730
H12	2.1730	3.4755	2.7435	1.0937	3.9926	2.5141	3.7579	2.5454	3.0815	1.7618	1.7705		4.3038	3.7707	3.6924
H13	2.1550	1.0933	2.7148	3.4646	2.0123	2.4476	2.4887	3.7129	3.1026	3.7913	3.7702	4.3038		1.7715	2.7955
H14	2.1522	1.1019	2.7174	2.7832	2.0876	3.0382	3.0418	3.7359	2.5323	3.1943	2.5764	3.7707	1.7715		2.2794
H15	2.6670	1.9237	4.0490	2.6577	0.9587	3.0244	4.5327	4.8016	4.2515	2.1756	2.8730	3.6924	2.7955	2.2794

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.599	C1	C2	H13	109.617
C1	C2	H14	108.898	C1	C3	H7	111.268
C1	C3	H8	111.036	C1	C3	H9	110.482
C1	C4	H10	111.634	C1	C4	H11	110.404
C1	C4	H12	110.962	C2	C1	C3	109.806
C2	C1	C4	111.289	C2	C1	H6	107.036
C2	O5	H15	106.404	C3	C1	C4	110.982
C3	C1	H6	109.113	C4	C1	H6	108.503
O5	C2	H13	105.720	O5	C2	H14	111.198
H7	C3	H8	108.058	H7	C3	H9	108.029
H8	C3	H9	107.838	H10	C4	H11	108.564
H10	C4	H12	107.271	H11	C4	H12	107.864
H13	C2	H14	107.604

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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**

States and conformations

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