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	-233.386030
Energy at 298.15K	-233.397018
Nuclear repulsion energy	191.543021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3702	3679	14.14
2	A	3049	3030	32.60
3	A	3042	3024	30.78
4	A	3036	3017	41.24
5	A	3028	3010	28.44
6	A	3019	3000	25.49
7	A	2967	2949	29.42
8	A	2960	2942	15.68
9	A	2953	2935	27.75
10	A	2899	2881	51.99
11	A	1440	1431	14.83
12	A	1431	1422	5.48
13	A	1425	1417	0.60
14	A	1419	1410	3.71
15	A	1409	1400	0.56
16	A	1363	1355	31.48
17	A	1344	1336	3.38
18	A	1333	1325	9.56
19	A	1318	1310	1.91
20	A	1298	1290	2.54
21	A	1257	1249	0.08
22	A	1192	1185	11.96
23	A	1150	1143	0.32
24	A	1116	1109	1.00
25	A	1080	1073	5.08
26	A	1029	1023	119.74
27	A	936	930	0.13
28	A	916	910	5.24
29	A	887	881	0.40
30	A	864	859	6.16
31	A	799	794	6.17
32	A	475	473	4.32
33	A	407	404	1.32
34	A	347	345	0.56
35	A	273	272	62.64
36	A	239	237	11.19
37	A	235	234	39.87
38	A	207	206	0.15
39	A	116	115	2.35

Atom	x (Å)	y (Å)	z (Å)
C1	0.452	0.005	-0.345
C2	-0.784	-0.688	0.252
C3	1.718	-0.784	0.019
C4	0.556	1.467	0.109
O5	-2.035	-0.117	-0.158
H6	0.328	-0.011	-1.448
H7	1.658	-1.831	-0.335
H8	2.616	-0.325	-0.435
H9	1.872	-0.805	1.116
H10	-0.330	2.060	-0.192
H11	0.658	1.532	1.211
H12	1.438	1.961	-0.338
H13	-0.826	-1.740	-0.089
H14	-0.702	-0.699	1.364
H15	-2.083	0.786	0.202

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5369	1.5353	1.5348	2.4961	1.1099	2.1971	2.1913	2.1923	2.2037	2.1903	2.1911	2.1774	2.1786	2.7078
C2	1.5369		2.5142	2.5414	1.4348	2.1410	2.7597	3.4874	2.7950	2.8197	2.8157	3.5076	1.1066	1.1151	1.9651
C3	1.5353	2.5142		2.5350	3.8152	2.1629	1.1066	1.1059	1.1083	3.5105	2.8126	2.7823	2.7192	2.7700	4.1159
C4	1.5348	2.5414	2.5350		3.0479	2.1588	3.5060	2.7846	2.8122	1.1074	1.1089	1.1060	3.4976	2.8017	2.7263
O5	2.4961	1.4348	3.8152	3.0479		2.6940	4.0754	4.6635	4.1660	2.7645	3.4416	4.0511	2.0250	2.1050	0.9734
H6	1.1099	2.1410	2.1629	2.1588	2.6940		2.5143	2.5216	3.0960	2.5093	3.0921	2.5202	2.4837	3.0727	3.0283
H7	2.1971	2.7597	1.1066	3.5060	4.0754	2.5143		1.7873	1.7894	4.3717	3.8344	3.7986	2.4981	3.1208	4.5972
H8	2.1913	3.4874	1.1059	2.7846	4.6635	2.5216	1.7873		1.7857	3.7982	3.1614	2.5738	3.7372	3.7928	4.8701
H9	2.1923	2.7950	1.1083	2.8122	4.1660	3.0960	1.7894	1.7857		3.8425	2.6353	3.1552	3.0985	2.5879	4.3592
H10	2.2037	2.8197	3.5105	1.1074	2.7645	2.5093	4.3717	3.7982	3.8425		1.7957	1.7772	3.8330	3.1890	2.2018
H11	2.1903	2.8157	2.8126	1.1089	3.4416	3.0921	3.8344	3.1614	2.6353	1.7957		1.7875	3.8207	2.6176	3.0142
H12	2.1911	3.5076	2.7823	1.1060	4.0511	2.5202	3.7986	2.5738	3.1552	1.7772	1.7875		4.3458	3.8153	3.7509
H13	2.1774	1.1066	2.7192	3.4976	2.0250	2.4837	2.4981	3.7372	3.0985	3.8330	3.8207	4.3458		1.7912	2.8364
H14	2.1786	1.1151	2.7700	2.8017	2.1050	3.0727	3.1208	3.7928	2.5879	3.1890	2.6176	3.8153	1.7912		2.3368
H15	2.7078	1.9651	4.1159	2.7263	0.9734	3.0283	4.5972	4.8701	4.3592	2.2018	3.0142	3.7509	2.8364	2.3368

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O5	114.234	C1	C2	H13	109.845
C1	C2	H14	109.444	C1	C3	H7	111.501
C1	C3	H8	111.088	C1	C3	H9	111.020
C1	C4	H10	112.017	C1	C4	H11	110.862
C1	C4	H12	111.097	C2	C1	C3	109.844
C2	C1	C4	111.659	C2	C1	H6	106.868
C2	O5	H15	107.838	C3	C1	C4	111.322
C3	C1	H6	108.633	C4	C1	H6	108.357
O5	C2	H13	104.919	O5	C2	H14	110.661
H7	C3	H8	107.765	H7	C3	H9	107.783
H8	C3	H9	107.507	H10	C4	H11	108.236
H10	C4	H12	106.817	H11	C4	H12	107.609
H13	C2	H14	107.453

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

using model chemistry: PBEPBE/aug-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	-0.466
2	C	1.275
3	C	0.950
4	C	0.981
5	O	-0.467
6	H	-0.471
7	H	-0.232
8	H	-0.231
9	H	-0.130
10	H	-0.273
11	H	-0.128
12	H	-0.235
13	H	-0.395
14	H	-0.292
15	H	0.113

	x	y	z	Total
	1.330	0.739	0.638	1.650
CHELPG
AIM
ESP

	x	y	z
x	9.778	-0.190	0.027
y	-0.190	9.347	-0.055
z	0.027	-0.055	8.181

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/aug-cc-pVDZ

States and conformations

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