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	-229.293093
Energy at 298.15K	-229.304348
HF Energy	-229.293093
Nuclear repulsion energy	183.674566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4228	3452	27.82
2	A'	3752	3063	1.96
3	A'	3614	2951	3.56
4	A'	3605	2943	3.19
5	A'	3569	2914	2.44
6	A'	3538	2889	9.11
7	A'	1852	1512	0.68
8	A'	1847	1508	1.55
9	A'	1833	1497	0.33
10	A'	1823	1489	1.08
11	A'	1790	1461	9.53
12	A'	1746	1425	0.60
13	A'	1703	1390	4.15
14	A'	1602	1308	4.16
15	A'	1493	1219	39.24
16	A'	1341	1095	1.26
17	A'	1309	1069	4.18
18	A'	1255	1025	0.47
19	A'	1185	967	2.22
20	A'	1074	877	4.89
21	A'	469	383	5.88
22	A'	443	361	0.03
23	A'	208	170	2.04
24	A"	3753	3065	3.42
25	A"	3733	3048	4.30
26	A"	3717	3035	0.95
27	A"	3650	2980	13.63
28	A"	1837	1500	1.89
29	A"	1561	1275	0.03
30	A"	1543	1260	0.00
31	A"	1473	1203	0.43
32	A"	1364	1114	7.33
33	A"	1124	918	0.17
34	A"	950	775	1.85
35	A"	854	697	1.80
36	A"	349	285	78.22
37	A"	253	207	0.03
38	A"	118	96	3.18
39	A"	109	89	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	1.359	-0.377	0.000
C2	0.000	0.359	0.000
C3	-1.193	-0.622	0.000
C4	-2.551	0.107	0.000
O5	2.406	0.606	0.000
H6	1.425	-1.025	0.883
H7	1.425	-1.025	-0.883
H8	-0.051	1.001	0.877
H9	-0.051	1.001	-0.877
H10	-1.130	-1.265	0.876
H11	-1.130	-1.265	-0.876
H12	-3.368	-0.608	0.000
H13	-2.649	0.736	0.880
H14	-2.649	0.736	-0.880
H15	3.238	0.069	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5459	2.5642	3.9400	1.4356	1.0973	1.0973	2.1581	2.1581	2.7846	2.7846	4.7331	4.2520	4.2520	1.9311
C2	1.5459		1.5444	2.5630	2.4183	2.1736	2.1736	1.0880	1.0880	2.1637	2.1637	3.5039	2.8164	2.8164	3.2513
C3	2.5642	1.5444		1.5410	3.8023	2.7919	2.7919	2.1696	2.1696	1.0886	1.0886	2.1750	2.1767	2.1767	4.4849
C4	3.9400	2.5630	1.5410		4.9813	4.2267	4.2267	2.7958	2.7958	2.1607	2.1607	1.0860	1.0859	1.0859	5.7891
O5	1.4356	2.4183	3.8023	4.9813		2.0982	2.0982	2.6380	2.6380	4.0951	4.0951	5.8998	5.1320	5.1320	0.9909
H6	1.0973	2.1736	2.7919	4.2267	2.0982		1.7665	2.5064	3.0626	2.5660	3.1112	4.8911	4.4379	4.7752	2.2948
H7	1.0973	2.1736	2.7919	4.2267	2.0982	1.7665		3.0626	2.5064	3.1112	2.5660	4.8911	4.7752	4.4379	2.2948
H8	2.1581	1.0880	2.1696	2.7958	2.6380	2.5064	3.0626		1.7535	2.5101	3.0614	3.7895	2.6113	3.1471	3.5294
H9	2.1581	1.0880	2.1696	2.7958	2.6380	3.0626	2.5064	1.7535		3.0614	2.5101	3.7895	3.1471	2.6113	3.5294
H10	2.7846	2.1637	1.0886	2.1607	4.0951	2.5660	3.1112	2.5101	3.0614		1.7519	2.4914	2.5124	3.0650	4.6509
H11	2.7846	2.1637	1.0886	2.1607	4.0951	3.1112	2.5660	3.0614	2.5101	1.7519		2.4914	3.0650	2.5124	4.6509
H12	4.7331	3.5039	2.1750	1.0860	5.8998	4.8911	4.8911	3.7895	3.7895	2.4914	2.4914		1.7602	1.7602	6.6409
H13	4.2520	2.8164	2.1767	1.0859	5.1320	4.4379	4.7752	2.6113	3.1471	2.5124	3.0650	1.7602		1.7593	5.9898
H14	4.2520	2.8164	2.1767	1.0859	5.1320	4.7752	4.4379	3.1471	2.6113	3.0650	2.5124	1.7602	1.7593		5.9898
H15	1.9311	3.2513	4.4849	5.7891	0.9909	2.2948	2.2948	3.5294	3.5294	4.6509	4.6509	6.6409	5.9898	5.9898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.148	C1	C2	H8	108.792
C1	C2	H9	108.792	C1	O5	H15	103.962
C2	C1	O5	108.351	C2	C1	H6	109.469
C2	C1	H7	109.469	C2	C3	C4	112.338
C2	C3	H10	109.305	C2	C3	H11	109.305
C3	C2	H8	109.801	C3	C2	H9	109.801
C3	C4	H12	110.576	C3	C4	H13	110.716
C3	C4	H14	110.716	C4	C3	H10	109.297
C4	C3	H11	109.297	O5	C1	H6	111.164
O5	C1	H7	111.164	H6	C1	H7	107.205
H8	C2	H9	107.380	H10	C3	H11	107.162
H12	C4	H13	108.270	H12	C4	H14	108.270
H13	C4	H14	108.200

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

using model chemistry: HF/STO-3G

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	-0.103
3	C	-0.095
4	C	-0.177
5	O	-0.288
6	H	0.044
7	H	0.044
8	H	0.060
9	H	0.060
10	H	0.052
11	H	0.052
12	H	0.058
13	H	0.058
14	H	0.058
15	H	0.170

	x	y	z	Total
	0.076	-1.418	0.000	1.420
CHELPG
AIM
ESP

	x	y	z
x	4.517	0.012	0.000
y	0.012	3.270	0.000
z	0.000	0.000	3.070

<r²>	188.547
(<r²>)^1/2	13.731

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

using model chemistry: HF/STO-3G

States and conformations

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