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	-233.686562
Energy at 298.15K	-233.697818
HF Energy	-233.686562
Nuclear repulsion energy	193.679538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3869	3695	15.85
2	A	3149	3008	25.89
3	A	3142	3001	23.43
4	A	3127	2986	69.81
5	A	3124	2983	13.73
6	A	3085	2946	27.18
7	A	3073	2935	16.16
8	A	3056	2918	25.99
9	A	3047	2910	21.88
10	A	3029	2893	22.29
11	A	1516	1448	8.35
12	A	1509	1441	13.82
13	A	1505	1438	2.84
14	A	1500	1432	5.96
15	A	1485	1418	0.34
16	A	1432	1368	27.00
17	A	1422	1358	22.91
18	A	1417	1354	12.98
19	A	1408	1344	3.09
20	A	1347	1287	3.02
21	A	1337	1276	1.66
22	A	1268	1211	5.26
23	A	1197	1143	20.61
24	A	1148	1096	21.23
25	A	1108	1058	70.58
26	A	1058	1011	2.81
27	A	1015	969	18.15
28	A	999	954	11.70
29	A	935	893	10.40
30	A	833	795	6.28
31	A	780	745	0.45
32	A	509	486	11.52
33	A	476	454	8.13
34	A	384	367	8.42
35	A	281	269	115.96
36	A	261	249	2.44
37	A	238	227	5.96
38	A	227	217	0.45
39	A	110	105	0.09

Atom	x (Å)	y (Å)	z (Å)
O1	-0.541	1.406	0.056
H2	-0.681	1.435	1.007
C3	-1.785	-0.677	-0.011
H4	-1.938	-0.727	1.072
H5	-1.779	-1.699	-0.394
C6	-0.479	0.034	-0.331
H7	-0.347	0.069	-1.416
C8	0.729	-0.669	0.286
H9	0.706	-1.721	-0.012
H10	0.615	-0.658	1.378
C11	2.063	-0.047	-0.109
H12	2.217	-0.116	-1.188
H13	2.093	1.009	0.162
H14	2.896	-0.553	0.381
H15	-2.627	-0.144	-0.452

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9610	2.4271	2.7451	3.3732	1.4271	1.9984	2.4437	3.3675	2.7104	2.9865	3.3874	2.6656	3.9699	2.6482
H2	0.9610		2.5911	2.5021	3.6042	1.9475	2.8012	2.6328	3.5945	2.4898	3.3116	3.9523	2.9301	4.1398	2.8999
C3	2.4271	2.5911		1.0947	1.0918	1.5213	2.1441	2.5311	2.7005	2.7728	3.9001	4.2090	4.2313	4.6991	1.0903
H4	2.7451	2.5021	1.0947		1.7663	2.1632	3.0587	2.7813	3.0256	2.5729	4.2270	4.7697	4.4820	4.8870	1.7712
H5	3.3732	3.6042	1.0918	1.7663		2.1677	2.4940	2.7952	2.5139	3.1551	4.1918	4.3709	4.7570	4.8757	1.7726
C6	1.4271	1.9475	1.5213	2.1632	2.1677		1.0934	1.5276	2.1415	2.1440	2.5526	2.8327	2.7935	3.4990	2.1593
H7	1.9984	2.8012	2.1441	3.0587	2.4940	1.0934		2.1451	2.5074	3.0433	2.7447	2.5816	3.0542	3.7605	2.4842
C8	2.4437	2.6328	2.5311	2.7813	2.7952	1.5276	2.1451		1.0940	1.0974	1.5240	2.1666	2.1653	2.1727	3.4761
H9	3.3675	3.5945	2.7005	3.0256	2.5139	2.1415	2.5074	1.0940		1.7517	2.1576	2.4988	3.0668	2.5137	3.7134
H10	2.7104	2.4898	2.7728	2.5729	3.1551	2.1440	3.0433	1.0974	1.7517		2.1631	3.0730	2.5374	2.4914	3.7585
C11	2.9865	3.3116	3.9001	4.2270	4.1918	2.5526	2.7447	1.5240	2.1576	2.1631		1.0926	1.0899	1.0913	4.7036
H12	3.3874	3.9523	4.2090	4.7697	4.3709	2.8327	2.5816	2.1666	2.4988	3.0730	1.0926		1.7619	1.7649	4.9000
H13	2.6656	2.9301	4.2313	4.4820	4.7570	2.7935	3.0542	2.1653	3.0668	2.5374	1.0899	1.7619		1.7698	4.8970
H14	3.9699	4.1398	4.6991	4.8870	4.8757	3.4990	3.7605	2.1727	2.5137	2.4914	1.0913	1.7649	1.7698		5.6010
H15	2.6482	2.8999	1.0903	1.7712	1.7726	2.1593	2.4842	3.4761	3.7134	3.7585	4.7036	4.9000	4.8970	5.6010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.773	O1	C6	H7	104.121
O1	C6	C8	111.549	H2	O1	C6	107.669
C3	C6	H7	109.080	C3	C6	C8	112.232
H4	C3	H5	107.769	H4	C3	C6	110.507
H4	C3	H15	108.317	H5	C3	C6	111.044
H5	C3	H15	108.652	C6	C3	H15	110.458
C6	C8	H9	108.411	C6	C8	H10	108.410
C6	C8	C11	113.537	H7	C6	C8	108.726
C8	C11	H12	110.709	C8	C11	H13	110.768
C8	C11	H14	111.277	H9	C8	H10	106.136
H9	C8	C11	109.915	H10	C8	C11	110.145
H12	C11	H13	107.656	H12	C11	H14	107.835
H13	C11	H14	108.464

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

using model chemistry: wB97X-D/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	O	-0.370
2	H	0.260
3	C	-0.380
4	H	0.103
5	H	0.118
6	C	0.027
7	H	0.113
8	C	-0.249
9	H	0.112
10	H	0.105
11	C	-0.346
12	H	0.110
13	H	0.127
14	H	0.123
15	H	0.146

	x	y	z	Total
	-0.130	-1.421	0.961	1.721
CHELPG
AIM
ESP

	x	y	z
x	8.630	0.126	-0.068
y	0.126	7.567	0.073
z	-0.068	0.073	7.447

<r²>	146.006
(<r²>)^1/2	12.083

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

using model chemistry: wB97X-D/TZVP

States and conformations

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