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	-232.233308
Energy at 298.15K	-232.244748
HF Energy	-232.233308
Nuclear repulsion energy	185.927977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4169	3788	53.25
2	A'	3222	2927	64.49
3	A'	3173	2883	49.68
4	A'	3160	2871	21.46
5	A'	3152	2863	71.53
6	A'	3134	2848	36.76
7	A'	1657	1506	3.77
8	A'	1632	1483	4.78
9	A'	1620	1472	1.82
10	A'	1613	1465	0.38
11	A'	1595	1450	9.83
12	A'	1542	1401	1.26
13	A'	1521	1382	2.53
14	A'	1427	1296	16.80
15	A'	1339	1217	72.15
16	A'	1199	1090	0.72
17	A'	1170	1063	104.90
18	A'	1122	1019	1.14
19	A'	1060	963	0.55
20	A'	967	879	11.06
21	A'	471	428	14.53
22	A'	420	382	0.11
23	A'	201	183	2.91
24	A"	3225	2930	154.12
25	A"	3210	2917	7.37
26	A"	3170	2880	10.48
27	A"	3158	2869	40.25
28	A"	1617	1469	6.59
29	A"	1433	1302	0.05
30	A"	1431	1301	0.37
31	A"	1360	1236	1.32
32	A"	1295	1177	2.84
33	A"	1028	934	0.26
34	A"	877	797	1.28
35	A"	798	725	0.84
36	A"	287	261	137.84
37	A"	263	239	1.80
38	A"	126	114	1.71
39	A"	113	102	6.81

Atom	x (Å)	y (Å)	z (Å)
C1	1.352	-0.338	0.000
C2	0.000	0.346	0.000
C3	-1.162	-0.643	0.000
C4	-2.525	0.044	0.000
O5	2.354	0.648	0.000
H6	1.445	-0.974	0.879
H7	1.445	-0.974	-0.879
H8	-0.061	0.991	0.872
H9	-0.061	0.991	-0.872
H10	-1.088	-1.291	0.871
H11	-1.088	-1.291	-0.871
H12	-3.330	-0.682	0.000
H13	-2.645	0.673	0.877
H14	-2.645	0.673	-0.877
H15	3.204	0.243	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5156	2.5330	3.8957	1.4059	1.0885	1.0885	2.1269	2.1269	2.7604	2.7604	4.6950	4.2150	4.2150	1.9409
C2	1.5156		1.5267	2.5427	2.3735	2.1457	2.1457	1.0860	1.0860	2.1499	2.1499	3.4855	2.8054	2.8054	3.2055
C3	2.5330	1.5267		1.5260	3.7462	2.7717	2.7717	2.1550	2.1550	1.0874	1.0874	2.1682	2.1677	2.1677	4.4554
C4	3.8957	2.5427	1.5260		4.9162	4.1918	4.1918	2.7795	2.7795	2.1457	2.1457	1.0847	1.0855	1.0855	5.7320
O5	1.4059	2.3735	3.7462	4.9162		2.0560	2.0560	2.5907	2.5907	4.0455	4.0455	5.8380	5.0754	5.0754	0.9410
H6	1.0885	2.1457	2.7717	4.1918	2.0560		1.7577	2.4756	3.0321	2.5534	3.0952	4.8646	4.4093	4.7459	2.3119
H7	1.0885	2.1457	2.7717	4.1918	2.0560	1.7577		3.0321	2.4756	3.0952	2.5534	4.8646	4.7459	4.4093	2.3119
H8	2.1269	1.0860	2.1550	2.7795	2.5907	2.4756	3.0321		1.7439	2.5021	3.0491	3.7745	2.6032	3.1359	3.4610
H9	2.1269	1.0860	2.1550	2.7795	2.5907	3.0321	2.4756	1.7439		3.0491	2.5021	3.7745	3.1359	2.6032	3.4610
H10	2.7604	2.1499	1.0874	2.1457	4.0455	2.5534	3.0952	2.5021	3.0491		1.7411	2.4810	2.5061	3.0549	4.6403
H11	2.7604	2.1499	1.0874	2.1457	4.0455	3.0952	2.5534	3.0491	2.5021	1.7411		2.4810	3.0549	2.5061	4.6403
H12	4.6950	3.4855	2.1682	1.0847	5.8380	4.8646	4.8646	3.7745	3.7745	2.4810	2.4810		1.7536	1.7536	6.5993
H13	4.2150	2.8054	2.1677	1.0855	5.0754	4.4093	4.7459	2.6032	3.1359	2.5061	3.0549	1.7536		1.7531	5.9296
H14	4.2150	2.8054	2.1677	1.0855	5.0754	4.7459	4.4093	3.1359	2.6032	3.0549	2.5061	1.7536	1.7531		5.9296
H15	1.9409	3.2055	4.4554	5.7320	0.9410	2.3119	2.3119	3.4610	3.4610	4.6403	4.6403	6.5993	5.9296	5.9296

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.731	C1	C2	H8	108.555
C1	C2	H9	108.555	C1	O5	H15	110.001
C2	C1	O5	108.609	C2	C1	H6	109.889
C2	C1	H7	109.889	C2	C3	C4	112.802
C2	C3	H10	109.510	C2	C3	H11	109.510
C3	C2	H8	109.993	C3	C2	H9	109.993
C3	C4	H12	111.168	C3	C4	H13	111.089
C3	C4	H14	111.089	C4	C3	H10	109.224
C4	C3	H11	109.224	O5	C1	H6	110.380
O5	C1	H7	110.380	H6	C1	H7	107.690
H8	C2	H9	106.824	H10	C3	H11	106.366
H12	C4	H13	107.812	H12	C4	H14	107.812
H13	C4	H14	107.712

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

using model chemistry: HF/TZVP

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	0.007
2	C	-0.086
3	C	-0.090
4	C	-0.263
5	O	-0.426
6	H	0.048
7	H	0.048
8	H	0.069
9	H	0.069
10	H	0.058
11	H	0.058
12	H	0.089
13	H	0.074
14	H	0.074
15	H	0.271

	x	y	z	Total
	0.223	-1.733	0.000	1.747
CHELPG
AIM
ESP

	x	y	z
x	8.448	0.062	0.000
y	0.062	6.973	0.000
z	0.000	0.000	6.634

<r²>	186.067
(<r²>)^1/2	13.641

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

using model chemistry: HF/TZVP

States and conformations

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