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	-233.360014
Energy at 298.15K	-233.371068
Nuclear repulsion energy	191.744123

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3665	3644	11.52
2	A	3049	3031	30.75
3	A	3045	3027	21.56
4	A	3037	3019	35.51
5	A	3030	3012	28.63
6	A	3003	2985	33.61
7	A	2961	2944	28.42
8	A	2955	2938	21.50
9	A	2953	2935	21.91
10	A	2868	2851	63.43
11	A	1436	1428	11.13
12	A	1427	1419	5.74
13	A	1420	1412	0.65
14	A	1414	1406	5.83
15	A	1407	1399	0.36
16	A	1368	1360	36.81
17	A	1349	1341	3.36
18	A	1339	1331	4.94
19	A	1329	1321	4.96
20	A	1305	1297	1.50
21	A	1261	1254	1.07
22	A	1198	1191	11.06
23	A	1154	1147	0.55
24	A	1120	1114	1.00
25	A	1088	1081	0.28
26	A	1051	1044	118.38
27	A	938	932	0.33
28	A	919	913	4.33
29	A	891	886	0.40
30	A	870	864	6.55
31	A	803	798	6.58
32	A	477	475	6.52
33	A	408	406	2.82
34	A	343	341	3.36
35	A	292	290	84.81
36	A	252	251	1.33
37	A	244	243	27.31
38	A	218	217	0.16
39	A	115	115	3.28

Atom	x (Å)	y (Å)	z (Å)
C1	0.453	0.004	-0.345
C2	-0.784	-0.699	0.243
C3	1.727	-0.767	0.023
C4	0.531	1.467	0.107
O5	-2.023	-0.120	-0.156
H6	0.331	-0.010	-1.452
H7	1.685	-1.817	-0.332
H8	2.627	-0.297	-0.423
H9	1.876	-0.790	1.124
H10	-0.380	2.033	-0.180
H11	0.649	1.540	1.211
H12	1.393	1.990	-0.354
H13	-0.818	-1.749	-0.115
H14	-0.684	-0.740	1.358
H15	-2.057	0.769	0.246

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5391	1.5330	1.5341	2.4872	1.1137	2.1982	2.1954	2.1937	2.2000	2.1954	2.1978	2.1777	2.1790	2.6901
C2	1.5391		2.5209	2.5373	1.4249	2.1421	2.7702	3.4979	2.8032	2.7931	2.8282	3.5107	1.1104	1.1211	1.9429
C3	1.5330	2.5209		2.5351	3.8097	2.1668	1.1097	1.1088	1.1116	3.5096	2.8095	2.8026	2.7316	2.7558	4.0894
C4	1.5341	2.5373	2.5351		3.0193	2.1577	3.5089	2.7901	2.8174	1.1106	1.1123	1.1089	3.4952	2.8127	2.6840
O5	2.4872	1.4249	3.8097	3.0193		2.6901	4.0819	4.6613	4.1583	2.7084	3.4298	4.0209	2.0267	2.1148	0.9768
H6	1.1137	2.1421	2.1668	2.1577	2.6901		2.5206	2.5320	3.1034	2.5097	3.0978	2.5171	2.4764	3.0759	3.0323
H7	2.1982	2.7702	1.1097	3.5089	4.0819	2.5206		1.7912	1.7919	4.3716	3.8371	3.8190	2.5132	3.1027	4.5850
H8	2.1954	3.4979	1.1088	2.7901	4.6613	2.5320	1.7912		1.7891	3.8117	3.1553	2.5995	3.7514	3.7853	4.8496
H9	2.1937	2.8032	1.1116	2.8174	4.1583	3.1034	1.7919	1.7891		3.8418	2.6347	3.1859	3.1167	2.5706	4.3204
H10	2.2000	2.7931	3.5096	1.1106	2.7084	2.5097	4.3716	3.8117	3.8418		1.7992	1.7826	3.8078	3.1851	2.1420
H11	2.1954	2.8282	2.8095	1.1123	3.4298	3.0978	3.8371	3.1553	2.6347	1.7992		1.7912	3.8376	2.6441	2.9735
H12	2.1978	3.5107	2.8026	1.1089	4.0209	2.5171	3.8190	2.5995	3.1859	1.7826	1.7912		4.3511	3.8340	3.7085
H13	2.1777	1.1104	2.7316	3.4952	2.0267	2.4764	2.5132	3.7514	3.1167	3.8078	3.8376	4.3511		1.7913	2.8296
H14	2.1790	1.1211	2.7558	2.8127	2.1148	3.0759	3.1027	3.7853	2.5706	3.1851	2.6441	3.8340	1.7913		2.3234
H15	2.6901	1.9429	4.0894	2.6840	0.9768	3.0323	4.5850	4.8496	4.3204	2.1420	2.9735	3.7085	2.8296	2.3234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.041	C1	C2	H13	109.492
C1	C2	H14	108.977	C1	C3	H7	111.567
C1	C3	H8	111.395	C1	C3	H9	111.094
C1	C4	H10	111.582	C1	C4	H11	111.114
C1	C4	H12	111.508	C2	C1	C3	110.285
C2	C1	C4	111.304	C2	C1	H6	106.601
C2	O5	H15	106.492	C3	C1	C4	111.494
C3	C1	H6	108.876	C4	C1	H6	108.104
O5	C2	H13	105.470	O5	C2	H14	111.768
H7	C3	H8	107.675	H7	C3	H9	107.544
H8	C3	H9	107.360	H10	C4	H11	108.073
H10	C4	H12	106.863	H11	C4	H12	107.487
H13	C2	H14	106.784

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

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	-0.167
2	C	0.136
3	C	-0.023
4	C	-0.034
5	O	-0.243
6	H	0.011
7	H	0.028
8	H	0.028
9	H	0.027
10	H	0.016
11	H	0.027
12	H	0.033
13	H	0.025
14	H	0.003
15	H	0.134

	x	y	z	Total
	1.008	0.765	0.644	1.420
CHELPG
AIM
ESP

	x	y	z
x	8.134	-0.192	-0.018
y	-0.192	8.092	0.019
z	-0.018	0.019	6.917

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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