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	-232.384367
Energy at 298.15K	-232.395561
HF Energy	-232.384367
Nuclear repulsion energy	183.397823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3468	3346	1.78
2	A'	3112	3003	35.99
3	A'	3063	2956	30.45
4	A'	3046	2939	21.25
5	A'	3036	2929	20.63
6	A'	2974	2870	48.21
7	A'	1592	1536	2.78
8	A'	1573	1518	8.06
9	A'	1559	1505	1.85
10	A'	1552	1497	0.14
11	A'	1474	1422	3.33
12	A'	1462	1411	4.86
13	A'	1404	1355	3.23
14	A'	1353	1305	13.10
15	A'	1265	1221	47.45
16	A'	1133	1093	0.53
17	A'	1050	1013	0.01
18	A'	1017	982	59.56
19	A'	985	950	0.90
20	A'	909	877	22.54
21	A'	426	411	14.49
22	A'	400	386	0.31
23	A'	183	177	3.56
24	A"	3116	3007	83.22
25	A"	3103	2994	1.54
26	A"	3061	2953	4.70
27	A"	2997	2892	63.64
28	A"	1567	1512	8.20
29	A"	1366	1318	0.02
30	A"	1357	1310	1.80
31	A"	1273	1228	0.28
32	A"	1191	1149	1.32
33	A"	996	961	0.00
34	A"	851	821	1.47
35	A"	769	742	4.02
36	A"	300	289	134.34
37	A"	248	240	0.72
38	A"	119	115	6.78
39	A"	112	108	0.37

Atom	x (Å)	y (Å)	z (Å)
C1	1.365	-0.359	0.000
C2	0.000	0.334	0.000
C3	-1.170	-0.670	0.000
C4	-2.542	0.039	0.000
O5	2.360	0.709	0.000
H6	1.447	-1.004	0.890
H7	1.447	-1.004	-0.890
H8	-0.054	0.980	0.884
H9	-0.054	0.980	-0.884
H10	-1.094	-1.318	0.884
H11	-1.094	-1.318	-0.884
H12	-3.361	-0.689	0.000
H13	-2.646	0.674	0.887
H14	-2.646	0.674	-0.887
H15	3.261	0.287	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5304	2.5540	3.9269	1.4603	1.1022	1.1022	2.1417	2.1417	2.7834	2.7834	4.7376	4.2357	4.2357	2.0034
C2	1.5304		1.5416	2.5592	2.3900	2.1622	2.1622	1.0963	1.0963	2.1692	2.1692	3.5135	2.8116	2.8116	3.2615
C3	2.5540	1.5416		1.5438	3.7904	2.7846	2.7846	2.1792	2.1792	1.0984	1.0984	2.1911	2.1840	2.1840	4.5336
C4	3.9269	2.5592	1.5438		4.9480	4.2179	4.2179	2.8032	2.8032	2.1716	2.1716	1.0956	1.0962	1.0962	5.8086
O5	1.4603	2.3900	3.7904	4.9480		2.1359	2.1359	2.5852	2.5852	4.1017	4.1017	5.8900	5.0846	5.0846	0.9952
H6	1.1022	2.1622	2.7846	4.2179	2.1359		1.7800	2.4877	3.0555	2.5606	3.1149	4.9001	4.4236	4.7673	2.3978
H7	1.1022	2.1622	2.7846	4.2179	2.1359	1.7800		3.0555	2.4877	3.1149	2.5606	4.9001	4.7673	4.4236	2.3978
H8	2.1417	1.0963	2.1792	2.8032	2.5852	2.4877	3.0555		1.7682	2.5220	3.0799	3.8085	2.6102	3.1545	3.5004
H9	2.1417	1.0963	2.1792	2.8032	2.5852	3.0555	2.4877	1.7682		3.0799	2.5220	3.8085	3.1545	2.6102	3.5004
H10	2.7834	2.1692	1.0984	2.1716	4.1017	2.5606	3.1149	2.5220	3.0799		1.7674	2.5131	2.5245	3.0838	4.7250
H11	2.7834	2.1692	1.0984	2.1716	4.1017	3.1149	2.5606	3.0799	2.5220	1.7674		2.5131	3.0838	2.5245	4.7250
H12	4.7376	3.5135	2.1911	1.0956	5.8900	4.9001	4.9001	3.8085	3.8085	2.5131	2.5131		1.7763	1.7763	6.6940
H13	4.2357	2.8116	2.1840	1.0962	5.0846	4.4236	4.7673	2.6102	3.1545	2.5245	3.0838	1.7763		1.7747	5.9862
H14	4.2357	2.8116	2.1840	1.0962	5.0846	4.7673	4.4236	3.1545	2.6102	3.0838	2.5245	1.7763	1.7747		5.9862
H15	2.0034	3.2615	4.5336	5.8086	0.9952	2.3978	2.3978	3.5004	3.5004	4.7250	4.7250	6.6940	5.9862	5.9862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.481	C1	C2	H8	108.101
C1	C2	H9	108.101	C1	O5	H15	107.841
C2	C1	O5	106.068	C2	C1	H6	109.353
C2	C1	H7	109.353	C2	C3	C4	112.084
C2	C3	H10	109.356	C2	C3	H11	109.356
C3	C2	H8	110.253	C3	C2	H9	110.253
C3	C4	H12	111.094	C3	C4	H13	110.500
C3	C4	H14	110.500	C4	C3	H10	109.394
C4	C3	H11	109.394	O5	C1	H6	112.167
O5	C1	H7	112.167	H6	C1	H7	107.692
H8	C2	H9	107.488	H10	C3	H11	107.130
H12	C4	H13	108.280	H12	C4	H14	108.280
H13	C4	H14	108.089

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

using model chemistry: B3LYP/3-21G

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	-0.130
2	C	-0.372
3	C	-0.390
4	C	-0.547
5	O	-0.552
6	H	0.165
7	H	0.165
8	H	0.200
9	H	0.200
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.188
14	H	0.188
15	H	0.332

	x	y	z	Total
	0.375	-1.582	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	8.045	0.127	0.000
y	0.127	6.162	0.000
z	0.000	0.000	5.766

<r²>	188.630
(<r²>)^1/2	13.734

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

using model chemistry: B3LYP/3-21G

States and conformations

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