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	-232.093668
Energy at 298.15K	-232.105106
Nuclear repulsion energy	192.582788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4044	3639	18.69
2	A	3306	2976	124.18
3	A	3302	2971	52.38
4	A	3297	2967	30.54
5	A	3271	2943	56.33
6	A	3266	2939	36.59
7	A	3236	2912	27.99
8	A	3199	2879	20.88
9	A	3192	2872	87.86
10	A	3183	2864	27.71
11	A	1656	1490	11.26
12	A	1646	1481	10.18
13	A	1644	1479	6.08
14	A	1642	1478	6.65
15	A	1635	1471	1.41
16	A	1568	1411	8.84
17	A	1566	1410	10.55
18	A	1537	1383	8.12
19	A	1529	1376	34.75
20	A	1469	1322	0.98
21	A	1439	1295	6.41
22	A	1365	1229	9.85
23	A	1303	1173	17.20
24	A	1243	1118	25.09
25	A	1177	1059	103.30
26	A	1125	1012	3.51
27	A	1105	995	12.52
28	A	1082	974	19.87
29	A	996	896	24.29
30	A	893	803	11.28
31	A	837	753	4.29
32	A	526	474	11.38
33	A	488	439	9.93
34	A	396	356	5.98
35	A	285	256	184.85
36	A	268	241	14.22
37	A	243	218	9.55
38	A	225	203	1.42
39	A	118	106	0.24

Atom	x (Å)	y (Å)	z (Å)
O1	-0.541	1.414	0.055
H2	-0.729	1.538	0.982
C3	-1.799	-0.684	-0.012
H4	-1.960	-0.739	1.062
H5	-1.802	-1.697	-0.401
C6	-0.478	0.020	-0.335
H7	-0.345	0.063	-1.405
C8	0.736	-0.673	0.301
H9	0.721	-1.722	0.020
H10	0.633	-0.640	1.384
C11	2.075	-0.046	-0.115
H12	2.227	-0.134	-1.186
H13	2.105	1.006	0.138
H14	2.904	-0.542	0.380
H15	-2.628	-0.144	-0.453

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9538	2.4473	2.7679	3.3871	1.4493	1.9988	2.4587	3.3804	2.7143	3.0011	3.4055	2.6791	3.9751	2.6535
H2	0.9538		2.6595	2.5900	3.6779	2.0256	2.8322	2.7378	3.6950	2.6007	3.4021	4.0286	3.0044	4.2292	2.9151
C3	2.4473	2.6595		1.0871	1.0844	1.5312	2.1483	2.5542	2.7255	2.8052	3.9278	4.2293	4.2572	4.7216	1.0830
H4	2.7679	2.5900	1.0871		1.7552	2.1730	3.0560	2.8019	3.0395	2.6154	4.2599	4.7903	4.5193	4.9156	1.7591
H5	3.3871	3.6779	1.0844	1.7552		2.1684	2.4960	2.8251	2.5579	3.1989	4.2234	4.3917	4.7812	4.9079	1.7590
C6	1.4493	2.0256	1.5312	2.1730	2.1684		1.0797	1.5353	2.1438	2.1510	2.5635	2.8396	2.8054	3.5021	2.1593
H7	1.9988	2.8322	2.1483	3.0560	2.4960	1.0797		2.1500	2.5211	3.0391	2.7450	2.5884	3.0454	3.7563	2.4823
C8	2.4587	2.7378	2.5542	2.8019	2.8251	1.5353	2.1500		1.0862	1.0885	1.5359	2.1736	2.1724	2.1735	3.4874
H9	3.3804	3.6950	2.7255	3.0395	2.5579	2.1438	2.5211	1.0862		1.7429	2.1585	2.4986	3.0610	2.5073	3.7319
H10	2.7143	2.6007	2.8052	2.6154	3.1989	2.1510	3.0391	1.0885	1.7429		2.1630	3.0663	2.5357	2.4847	3.7761
C11	3.0011	3.4021	3.9278	4.2599	4.2234	2.5635	2.7450	1.5359	2.1585	2.1630		1.0857	1.0824	1.0851	4.7162
H12	3.4055	4.0286	4.2293	4.7903	4.3917	2.8396	2.5884	2.1736	2.4986	3.0663	1.0857		1.7515	1.7544	4.9094
H13	2.6791	3.0044	4.2572	4.5193	4.7812	2.8054	3.0454	2.1724	3.0610	2.5357	1.0824	1.7515		1.7585	4.9067
H14	3.9751	4.2292	4.7216	4.9156	4.9079	3.5021	3.7563	2.1735	2.5073	2.4847	1.0851	1.7544	1.7585		5.6083
H15	2.6535	2.9151	1.0830	1.7591	1.7590	2.1593	2.4823	3.4874	3.7319	3.7761	4.7162	4.9094	4.9067	5.6083

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	110.356	O1	C6	H7	103.471
O1	C6	C8	110.901	H2	O1	C6	113.285
C3	C6	H7	109.521	C3	C6	C8	112.805
H4	C3	H5	107.859	H4	C3	C6	111.046
H4	C3	H15	108.313	H5	C3	C6	110.836
H5	C3	H15	108.498	C6	C3	H15	110.196
C6	C8	H9	108.513	C6	C8	H10	108.940
C6	C8	C11	113.170	H7	C6	C8	109.368
C8	C11	H12	110.843	C8	C11	H13	110.943
C8	C11	H14	110.873	H9	C8	H10	106.535
H9	C8	C11	109.620	H10	C8	C11	109.838
H12	C11	H13	107.773	H12	C11	H14	107.839
H13	C11	H14	108.446

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

using model chemistry: HF/LANL2DZ

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	-0.646
2	H	0.373
3	C	-0.575
4	H	0.155
5	H	0.172
6	C	0.146
7	H	0.168
8	C	-0.272
9	H	0.154
10	H	0.143
11	C	-0.553
12	H	0.164
13	H	0.197
14	H	0.171
15	H	0.202

	x	y	z	Total
	-0.260	-1.862	1.223	2.242
CHELPG
AIM
ESP

	x	y	z
x	6.814	0.075	-0.101
y	0.075	6.306	0.169
z	-0.101	0.169	6.173

<r²>	148.014
(<r²>)^1/2	12.166

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

using model chemistry: HF/LANL2DZ

States and conformations

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