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	-232.262315
Energy at 298.15K	-232.273659
Nuclear repulsion energy	193.175769

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3496	3345	1.27
2	A	3167	3030	15.06
3	A	3160	3023	15.39
4	A	3145	3009	46.50
5	A	3135	3000	25.16
6	A	3110	2975	8.06
7	A	3098	2964	14.76
8	A	3072	2939	22.96
9	A	3056	2924	16.46
10	A	3044	2912	16.19
11	A	1574	1506	8.74
12	A	1556	1488	16.87
13	A	1552	1485	1.34
14	A	1551	1484	9.56
15	A	1533	1467	2.03
16	A	1447	1384	16.56
17	A	1446	1384	15.67
18	A	1407	1346	33.43
19	A	1396	1336	4.41
20	A	1375	1315	1.81
21	A	1355	1297	1.59
22	A	1289	1233	5.90
23	A	1206	1153	7.07
24	A	1141	1092	23.15
25	A	1096	1048	47.46
26	A	1050	1004	19.42
27	A	1021	977	8.68
28	A	1010	966	26.92
29	A	925	885	16.43
30	A	834	798	8.29
31	A	788	754	2.00
32	A	490	468	14.63
33	A	440	421	8.17
34	A	374	358	78.22
35	A	343	328	66.89
36	A	261	250	1.63
37	A	249	238	0.66
38	A	232	222	0.40
39	A	140	134	0.21

Atom	x (Å)	y (Å)	z (Å)
O1	-0.433	1.421	0.056
H2	-0.562	1.422	1.041
C3	-1.821	-0.609	0.015
H4	-1.920	-0.665	1.105
H5	-1.902	-1.623	-0.386
C6	-0.479	0.019	-0.355
H7	-0.369	0.058	-1.442
C8	0.703	-0.753	0.245
H9	0.694	-1.781	-0.131
H10	0.561	-0.801	1.334
C11	2.026	-0.052	-0.083
H12	2.250	-0.139	-1.151
H13	1.915	1.008	0.154
H14	2.861	-0.473	0.483
H15	-2.638	-0.001	-0.381

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9936	2.4593	2.7680	3.4088	1.4618	2.0260	2.4594	3.3999	2.7495	2.8696	3.3300	2.3858	3.8233	2.6591
H2	0.9936		2.6009	2.4907	3.6205	1.9814	2.8397	2.6383	3.6348	2.5080	3.1830	3.8920	2.6628	3.9516	2.8905
C3	2.4593	2.6009		1.0967	1.0937	1.5274	2.1623	2.5385	2.7792	2.7302	3.8887	4.2611	4.0736	4.7071	1.0923
H4	2.7680	2.4907	1.0967		1.7733	2.1630	3.0690	2.7620	3.1003	2.4959	4.1668	4.7710	4.2911	4.8251	1.7787
H5	3.4088	3.6205	1.0937	1.7733		2.1734	2.5085	2.8183	2.6139	3.1151	4.2419	4.4758	4.6679	4.9763	1.7817
C6	1.4618	1.9814	1.5274	2.1630	2.1734		1.0934	1.5331	2.1602	2.1464	2.5205	2.8470	2.6397	3.4778	2.1593
H7	2.0260	2.8397	2.1623	3.0690	2.5085	1.0934		2.1574	2.4974	3.0518	2.7566	2.6434	2.9445	3.7977	2.5051
C8	2.4594	2.6383	2.5385	2.7620	2.8183	1.5331	2.1574		1.0953	1.0992	1.5330	2.1727	2.1399	2.1889	3.4807
H9	3.3999	3.6348	2.7792	3.1003	2.6139	2.1602	2.4974	1.0953		1.7673	2.1834	2.4820	3.0585	2.6040	3.7864
H10	2.7495	2.5080	2.7302	2.4959	3.1151	2.1464	3.0518	1.0992	1.7673		2.1715	3.0768	2.5495	2.4736	3.7169
C11	2.8696	3.1830	3.8887	4.1668	4.2419	2.5205	2.7566	1.5330	2.1834	2.1715		1.0946	1.0922	1.0929	4.6736
H12	3.3300	3.8920	4.2611	4.7710	4.4758	2.8470	2.6434	2.1727	2.4820	3.0768	1.0946		1.7696	1.7758	4.9504
H13	2.3858	2.6628	4.0736	4.2911	4.6679	2.6397	2.9445	2.1399	3.0585	2.5495	1.0922	1.7696		1.7883	4.6937
H14	3.8233	3.9516	4.7071	4.8251	4.9763	3.4778	3.7977	2.1889	2.6040	2.4736	1.0929	1.7758	1.7883		5.5858
H15	2.6591	2.8905	1.0923	1.7787	1.7817	2.1593	2.5051	3.4807	3.7864	3.7169	4.6736	4.9504	4.6937	5.5858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.695	O1	C6	H7	103.983
O1	C6	C8	110.386	H2	O1	C6	106.021
C3	C6	H7	110.085	C3	C6	C8	112.076
H4	C3	H5	108.111	H4	C3	C6	109.944
H4	C3	H15	108.696	H5	C3	C6	110.944
H5	C3	H15	109.179	C6	C3	H15	109.915
C6	C8	H9	109.410	C6	C8	H10	108.125
C6	C8	C11	110.578	H7	C6	C8	109.306
C8	C11	H12	110.448	C8	C11	H13	108.024
C8	C11	H14	111.846	H9	C8	H10	107.283
H9	C8	C11	111.258	H10	C8	C11	110.080
H12	C11	H13	108.046	H12	C11	H14	108.549
H13	C11	H14	109.858

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

using model chemistry: B1B95/3-21G

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	O	-0.546
2	H	0.337
3	C	-0.610
4	H	0.193
5	H	0.206
6	C	-0.019
7	H	0.231
8	C	-0.438
9	H	0.207
10	H	0.193
11	C	-0.599
12	H	0.203
13	H	0.221
14	H	0.199
15	H	0.224

	x	y	z	Total
	-0.386	-1.339	1.033	1.735
CHELPG
AIM
ESP

	x	y	z
x	7.068	0.070	-0.065
y	0.070	6.283	0.203
z	-0.065	0.203	6.301

<r²>	144.618
(<r²>)^1/2	12.026

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

using model chemistry: B1B95/3-21G

States and conformations

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