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	-233.357072
Energy at 298.15K	-233.368103
HF Energy	-233.357072
Nuclear repulsion energy	183.810012

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3654	13.01
2	A'	3050	3032	31.46
3	A'	2965	2948	43.88
4	A'	2961	2944	29.57
5	A'	2947	2930	22.56
6	A'	2867	2850	68.63
7	A'	1449	1441	2.42
8	A'	1433	1424	4.52
9	A'	1421	1413	0.91
10	A'	1413	1404	0.10
11	A'	1405	1397	6.35
12	A'	1349	1341	1.62
13	A'	1336	1328	5.48
14	A'	1263	1256	25.31
15	A'	1203	1196	29.67
16	A'	1089	1083	5.87
17	A'	1062	1055	10.35
18	A'	1040	1034	77.23
19	A'	998	992	0.30
20	A'	887	882	11.63
21	A'	428	425	11.28
22	A'	387	385	0.09
23	A'	178	177	1.95
24	A"	3042	3025	45.54
25	A"	3010	2993	43.67
26	A"	2978	2960	4.52
27	A"	2894	2877	66.91
28	A"	1421	1412	6.47
29	A"	1272	1265	0.14
30	A"	1259	1252	0.75
31	A"	1191	1184	0.00
32	A"	1134	1128	1.70
33	A"	918	913	0.02
34	A"	790	786	0.94
35	A"	731	727	3.18
36	A"	278	276	100.64
37	A"	253	251	1.49
38	A"	113	113	4.28
39	A"	112	111	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	1.367	-0.337	0.000
C2	0.000	0.335	0.000
C3	-1.168	-0.656	0.000
C4	-2.537	0.030	0.000
O5	2.359	0.689	0.000
H6	1.457	-0.999	0.898
H7	1.457	-0.999	-0.898
H8	-0.062	1.001	0.889
H9	-0.062	1.001	-0.889
H10	-1.087	-1.323	0.888
H11	-1.087	-1.323	-0.888
H12	-3.364	-0.707	0.000
H13	-2.663	0.677	0.894
H14	-2.663	0.677	-0.894
H15	3.228	0.244	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5233	2.5551	3.9212	1.4275	1.1198	1.1198	2.1499	2.1499	2.7900	2.7900	4.7460	4.2507	4.2507	1.9490
C2	1.5233		1.5316	2.5551	2.3857	2.1705	2.1705	1.1125	1.1125	2.1722	2.1722	3.5222	2.8298	2.8298	3.2290
C3	2.5551	1.5316		1.5311	3.7750	2.7960	2.7960	2.1811	2.1811	1.1134	1.1134	2.1970	2.1929	2.1929	4.4867
C4	3.9212	2.5551	1.5311		4.9403	4.2214	4.2214	2.8030	2.8030	2.1725	2.1725	1.1087	1.1102	1.1102	5.7685
O5	1.4275	2.3857	3.7750	4.9403		2.1146	2.1146	2.5982	2.5982	4.0885	4.0885	5.8917	5.1013	5.1013	0.9761
H6	1.1198	2.1705	2.7960	4.2214	2.1146		1.7969	2.5115	3.0828	2.5652	3.1258	4.9134	4.4481	4.7957	2.3421
H7	1.1198	2.1705	2.7960	4.2214	2.1146	1.7969		3.0828	2.5115	3.1258	2.5652	4.9134	4.7957	4.4481	2.3421
H8	2.1499	1.1125	2.1811	2.8030	2.5982	2.5115	3.0828		1.7787	2.5394	3.0995	3.8228	2.6212	3.1703	3.4908
H9	2.1499	1.1125	2.1811	2.8030	2.5982	3.0828	2.5115	1.7787		3.0995	2.5394	3.8228	3.1703	2.6212	3.4908
H10	2.7900	2.1722	1.1134	2.1725	4.0885	2.5652	3.1258	2.5394	3.0995		1.7755	2.5203	2.5456	3.1071	4.6755
H11	2.7900	2.1722	1.1134	2.1725	4.0885	3.1258	2.5652	3.0995	2.5394	1.7755		2.5203	3.1071	2.5456	4.6755
H12	4.7460	3.5222	2.1970	1.1087	5.8917	4.9134	4.9134	3.8228	3.8228	2.5203	2.5203		1.7906	1.7906	6.6603
H13	4.2507	2.8298	2.1929	1.1102	5.1013	4.4481	4.7957	2.6212	3.1703	2.5456	3.1071	1.7906		1.7878	5.9739
H14	4.2507	2.8298	2.1929	1.1102	5.1013	4.7957	4.4481	3.1703	2.6212	3.1071	2.5456	1.7906	1.7878		5.9739
H15	1.9490	3.2290	4.4867	5.7685	0.9761	2.3421	2.3421	3.4908	3.4908	4.6755	4.6755	6.6603	5.9739	5.9739

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	113.518	C1	C2	H8	108.296
C1	C2	H9	108.296	C1	O5	H15	106.862
C2	C1	O5	107.855	C2	C1	H6	109.466
C2	C1	H7	109.466	C2	C3	C4	113.081
C2	C3	H10	109.406	C2	C3	H11	109.406
C3	C2	H8	110.146	C3	C2	H9	110.146
C3	C4	H12	111.666	C3	C4	H13	111.250
C3	C4	H14	111.250	C4	C3	H10	109.464
C4	C3	H11	109.464	O5	C1	H6	111.662
O5	C1	H7	111.662	H6	C1	H7	106.710
H8	C2	H9	106.149	H10	C3	H11	105.757
H12	C4	H13	107.606	H12	C4	H14	107.606
H13	C4	H14	107.250

All results from a given calculation for C₄H₁₀O (1-Butanol)

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	0.087
2	C	-0.045
3	C	-0.086
4	C	-0.047
5	O	-0.242
6	H	0.008
7	H	0.008
8	H	0.025
9	H	0.025
10	H	0.021
11	H	0.021
12	H	0.025
13	H	0.032
14	H	0.032
15	H	0.136

	x	y	z	Total
	0.406	-1.295	0.000	1.357
CHELPG
AIM
ESP

	x	y	z
x	9.301	0.033	0.000
y	0.033	7.281	0.000
z	0.000	0.000	6.746

<r²>	188.388
(<r²>)^1/2	13.725

All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)