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	-233.666609
Energy at 298.15K	-233.677906
HF Energy	-233.666609
Nuclear repulsion energy	193.684890

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3887	3718	17.28
2	A	3142	3005	31.09
3	A	3137	3001	21.79
4	A	3120	2984	61.67
5	A	3115	2980	30.06
6	A	3076	2942	28.93
7	A	3064	2930	19.04
8	A	3049	2916	27.63
9	A	3038	2906	24.57
10	A	3021	2890	23.57
11	A	1513	1447	7.90
12	A	1507	1441	12.41
13	A	1502	1436	2.60
14	A	1496	1431	8.84
15	A	1481	1416	0.46
16	A	1435	1373	38.68
17	A	1420	1359	13.89
18	A	1413	1352	16.89
19	A	1402	1341	1.55
20	A	1350	1291	3.50
21	A	1332	1274	1.61
22	A	1269	1214	6.83
23	A	1197	1145	23.74
24	A	1147	1097	22.48
25	A	1111	1063	68.75
26	A	1061	1015	2.67
27	A	1012	968	17.10
28	A	994	951	10.34
29	A	935	894	8.58
30	A	830	794	5.48
31	A	781	747	0.51
32	A	506	484	12.98
33	A	472	452	7.66
34	A	384	367	14.27
35	A	309	295	109.97
36	A	259	248	1.36
37	A	241	230	0.49
38	A	235	224	1.22
39	A	111	107	0.10

Atom	x (Å)	y (Å)	z (Å)
O1	-0.521	1.403	0.058
H2	-0.652	1.421	1.009
C3	-1.796	-0.660	-0.007
H4	-1.943	-0.714	1.078
H5	-1.812	-1.682	-0.397
C6	-0.480	0.033	-0.333
H7	-0.354	0.072	-1.420
C8	0.726	-0.683	0.277
H9	0.706	-1.733	-0.036
H10	0.609	-0.687	1.370
C11	2.059	-0.048	-0.104
H12	2.221	-0.105	-1.185
H13	2.074	1.007	0.177
H14	2.896	-0.550	0.386
H15	-2.633	-0.108	-0.439

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9600	2.4268	2.7465	3.3753	1.4256	1.9960	2.4401	3.3689	2.7139	2.9646	3.3668	2.6275	3.9498	2.6442
H2	0.9600		2.5837	2.4958	3.5990	1.9385	2.7943	2.6197	3.5897	2.4830	3.2786	3.9236	2.8802	4.1068	2.8912
C3	2.4268	2.5837		1.0962	1.0934	1.5230	2.1478	2.5380	2.7225	2.7711	3.9051	4.2225	4.2179	4.7102	1.0916
H4	2.7465	2.4958	1.0962		1.7690	2.1652	3.0629	2.7864	3.0490	2.5682	4.2259	4.7775	4.4616	4.8910	1.7729
H5	3.3753	3.5990	1.0934	1.7690		2.1726	2.5001	2.8095	2.5445	3.1575	4.2125	4.4013	4.7602	4.9055	1.7754
C6	1.4256	1.9385	1.5230	2.1652	2.1726		1.0949	1.5291	2.1478	2.1452	2.5507	2.8350	2.7802	3.5009	2.1602
H7	1.9960	2.7943	2.1478	3.0629	2.5001	1.0949		2.1482	2.5094	3.0469	2.7510	2.5911	3.0521	3.7700	2.4878
C8	2.4401	2.6197	2.5380	2.7864	2.8095	1.5291	2.1482		1.0958	1.0990	1.5255	2.1692	2.1639	2.1773	3.4819
H9	3.3689	3.5897	2.7225	3.0490	2.5445	2.1478	2.5094	1.0958		1.7546	2.1625	2.5029	3.0695	2.5247	3.7351
H10	2.7139	2.4830	2.7711	2.5682	3.1575	2.1452	3.0469	1.0990	1.7546		2.1648	3.0763	2.5377	2.4938	3.7567
C11	2.9646	3.2786	3.9051	4.2259	4.2125	2.5507	2.7510	1.5255	2.1625	2.1648		1.0941	1.0912	1.0927	4.7045
H12	3.3668	3.9236	4.2225	4.7775	4.4013	2.8350	2.5911	2.1692	2.5029	3.0763	1.0941		1.7638	1.7676	4.9105
H13	2.6275	2.8802	4.2179	4.4616	4.7602	2.7802	3.0521	2.1639	3.0695	2.5377	1.0912	1.7638		1.7732	4.8760
H14	3.9498	4.1068	4.7102	4.8910	4.9055	3.5009	3.7700	2.1773	2.5247	2.4938	1.0927	1.7676	1.7732		5.6079
H15	2.6442	2.8912	1.0916	1.7729	1.7754	2.1602	2.4878	3.4819	3.7351	3.7567	4.7045	4.9105	4.8760	5.6079

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.741	O1	C6	H7	103.956
O1	C6	C8	111.304	H2	O1	C6	107.085
C3	C6	H7	109.157	C3	C6	C8	112.518
H4	C3	H5	107.784	H4	C3	C6	110.454
H4	C3	H15	108.262	H5	C3	C6	111.215
H5	C3	H15	108.695	C6	C3	H15	110.337
C6	C8	H9	108.698	C6	C8	H10	108.313
C6	C8	C11	113.241	H7	C6	C8	108.776
C8	C11	H12	110.722	C8	C11	H13	110.470
C8	C11	H14	111.452	H9	C8	H10	106.157
H9	C8	C11	110.088	H10	C8	C11	110.080
H12	C11	H13	107.634	H12	C11	H14	107.860
H13	C11	H14	108.575

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)

using model chemistry: wB97X-D/6-311G**

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	O	-0.389
2	H	0.231
3	C	-0.301
4	H	0.097
5	H	0.114
6	C	-0.003
7	H	0.119
8	C	-0.253
9	H	0.116
10	H	0.099
11	C	-0.310
12	H	0.111
13	H	0.123
14	H	0.116
15	H	0.130

	x	y	z	Total
	-0.162	-1.271	0.938	1.588
CHELPG
AIM
ESP

	x	y	z
x	8.347	0.143	-0.071
y	0.143	7.207	0.080
z	-0.071	0.080	7.163

<r²>	145.808
(<r²>)^1/2	12.075

All results from a given calculation for C4H10O (2-Butanol, (.+/-.)-)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₄H₁₀O (2-Butanol, (.+/-.)-)