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	-233.002144
Energy at 298.15K	-233.013412
Nuclear repulsion energy	192.188265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3866	3709	19.79
2	A	3137	3009	47.71
3	A	3134	3007	14.62
4	A	3127	3000	65.89
5	A	3121	2994	14.95
6	A	3108	2981	28.93
7	A	3057	2933	17.91
8	A	3047	2923	23.18
9	A	3042	2919	28.82
10	A	2999	2878	51.44
11	A	1514	1452	9.83
12	A	1504	1443	1.19
13	A	1502	1441	4.64
14	A	1492	1432	4.68
15	A	1486	1426	0.62
16	A	1442	1384	38.00
17	A	1422	1364	2.87
18	A	1417	1360	9.09
19	A	1409	1351	2.13
20	A	1375	1319	1.49
21	A	1331	1277	2.09
22	A	1258	1207	10.67
23	A	1210	1161	0.11
24	A	1172	1125	2.25
25	A	1135	1088	5.47
26	A	1112	1067	104.04
27	A	981	941	0.68
28	A	963	924	5.04
29	A	928	891	0.19
30	A	908	871	4.65
31	A	832	798	5.70
32	A	494	474	6.41
33	A	420	403	1.62
34	A	357	342	8.58
35	A	305	292	89.26
36	A	265	254	3.10
37	A	251	241	22.76
38	A	224	215	1.53
39	A	120	115	3.96

Atom	x (Å)	y (Å)	z (Å)
C1	0.450	0.002	-0.351
C2	-0.781	-0.704	0.237
C3	1.728	-0.761	0.029
C4	0.524	1.467	0.106
O5	-2.014	-0.116	-0.156
H6	0.336	-0.013	-1.453
H7	1.688	-1.811	-0.317
H8	2.621	-0.289	-0.420
H9	1.869	-0.770	1.127
H10	-0.369	2.036	-0.212
H11	0.604	1.531	1.210
H12	1.407	1.974	-0.324
H13	-0.816	-1.748	-0.125
H14	-0.686	-0.744	1.345
H15	-2.071	0.736	0.294

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5360	1.5356	1.5362	2.4744	1.1085	2.1951	2.1911	2.1892	2.1970	2.1895	2.1921	2.1716	2.1732	2.7041
C2	1.5360		2.5176	2.5368	1.4218	2.1401	2.7609	3.4890	2.7958	2.8074	2.8033	3.5037	1.1050	1.1134	1.9346
C3	1.5356	2.5176		2.5335	3.8011	2.1660	1.1059	1.1051	1.1076	3.5038	2.8123	2.7764	2.7323	2.7490	4.0917
C4	1.5362	2.5368	2.5335		3.0025	2.1579	3.5037	2.7852	2.8032	1.1055	1.1084	1.1051	3.4907	2.8088	2.7032
O5	2.4744	1.4218	3.8011	3.0025		2.6857	4.0741	4.6452	4.1412	2.7091	3.3803	4.0121	2.0251	2.1010	0.9650
H6	1.1085	2.1401	2.1660	2.1579	2.6857		2.5196	2.5226	3.0953	2.4972	3.0894	2.5241	2.4697	3.0673	3.0674
H7	2.1951	2.7609	1.1059	3.5037	4.0741	2.5196		1.7875	1.7890	4.3632	3.8301	3.7953	2.5113	3.0874	4.5811
H8	2.1911	3.4890	1.1051	2.7852	4.6452	2.5226	1.7875		1.7863	3.7932	3.1681	2.5703	3.7446	3.7754	4.8555
H9	2.1892	2.7958	1.1076	2.8032	4.1412	3.0953	1.7890	1.7863		3.8310	2.6272	3.1390	3.1190	2.5635	4.2994
H10	2.1970	2.8074	3.5038	1.1055	2.7091	2.4972	4.3632	3.7932	3.8310		1.7950	1.7803	3.8113	3.2024	2.2014
H11	2.1895	2.8033	2.8123	1.1084	3.3803	3.0894	3.8301	3.1681	2.6272	1.7950		1.7873	3.8137	2.6181	2.9367
H12	2.1921	3.5037	2.7764	1.1051	4.0121	2.5241	3.7953	2.5703	3.1390	1.7803	1.7873		4.3398	3.8151	3.7436
H13	2.1716	1.1050	2.7323	3.4907	2.0251	2.4697	2.5113	3.7446	3.1190	3.8113	3.8137	4.3398		1.7850	2.8145
H14	2.1732	1.1134	2.7490	2.8088	2.1010	3.0673	3.0874	3.7754	2.5635	3.2024	2.6181	3.8151	1.7850		2.2835
H15	2.7041	1.9346	4.0917	2.7032	0.9650	3.0674	4.5811	4.8555	4.2994	2.2014	2.9367	3.7436	2.8145	2.2835

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	113.502	C1	C2	H13	109.547
C1	C2	H14	109.180	C1	C3	H7	111.366
C1	C3	H8	111.098	C1	C3	H9	110.803
C1	C4	H10	111.497	C1	C4	H11	110.728
C1	C4	H12	111.130	C2	C1	C3	110.098
C2	C1	C4	111.328	C2	C1	H6	106.938
C2	O5	H15	106.730	C3	C1	C4	111.127
C3	C1	H6	108.940	C4	C1	H6	108.273
O5	C2	H13	105.861	O5	C2	H14	111.358
H7	C3	H8	107.896	H7	C3	H9	107.850
H8	C3	H9	107.672	H10	C4	H11	108.341
H10	C4	H12	107.286	H11	C4	H12	107.697
H13	C2	H14	107.150

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

using model chemistry: QCISD/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

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

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