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	-233.563828
Energy at 298.15K	-233.574979
Nuclear repulsion energy	193.664933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3677	16.11
2	A	3153	3016	40.82
3	A	3152	3015	4.38
4	A	3134	2998	45.33
5	A	3126	2991	34.48
6	A	3085	2951	28.59
7	A	3069	2936	22.48
8	A	3059	2926	30.29
9	A	3046	2914	22.74
10	A	3027	2896	24.28
11	A	1507	1441	8.57
12	A	1497	1432	12.72
13	A	1493	1428	2.53
14	A	1491	1427	7.29
15	A	1476	1412	0.48
16	A	1417	1356	19.37
17	A	1408	1347	27.44
18	A	1399	1339	12.93
19	A	1388	1327	2.37
20	A	1325	1268	1.08
21	A	1312	1255	4.20
22	A	1248	1194	4.93
23	A	1187	1136	25.29
24	A	1141	1092	18.97
25	A	1088	1041	75.45
26	A	1056	1010	1.34
27	A	1006	962	22.02
28	A	974	932	9.50
29	A	929	889	10.08
30	A	820	784	5.81
31	A	776	742	0.54
32	A	494	472	12.40
33	A	458	438	6.95
34	A	371	355	7.64
35	A	276	264	119.14
36	A	251	240	1.10
37	A	234	224	5.86
38	A	223	213	3.33
39	A	119	114	0.21

Atom	x (Å)	y (Å)	z (Å)
O1	-0.520	1.404	0.057
H2	-0.696	1.443	1.004
C3	-1.790	-0.664	-0.009
H4	-1.943	-0.721	1.075
H5	-1.799	-1.687	-0.397
C6	-0.478	0.033	-0.331
H7	-0.350	0.072	-1.419
C8	0.725	-0.680	0.279
H9	0.702	-1.731	-0.030
H10	0.609	-0.682	1.372
C11	2.056	-0.048	-0.104
H12	2.221	-0.109	-1.184
H13	2.077	1.008	0.173
H14	2.892	-0.551	0.389
H15	-2.630	-0.120	-0.445

	O1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
O1		0.9642	2.4281	2.7525	3.3753	1.4249	1.9946	2.4374	3.3660	2.7114	2.9615	3.3676	2.6291	3.9460	2.6508
H2	0.9642		2.5816	2.4985	3.6020	1.9538	2.8050	2.6556	3.6196	2.5203	3.3206	3.9631	2.9269	4.1504	2.8782
C3	2.4281	2.5816		1.0962	1.0935	1.5205	2.1461	2.5321	2.7115	2.7681	3.8968	4.2170	4.2171	4.7006	1.0920
H4	2.7525	2.4985	1.0962		1.7668	2.1662	3.0639	2.7854	3.0403	2.5697	4.2238	4.7774	4.4679	4.8868	1.7732
H5	3.3753	3.6020	1.0935	1.7668		2.1695	2.4976	2.8007	2.5287	3.1524	4.1993	4.3901	4.7548	4.8903	1.7741
C6	1.4249	1.9538	1.5205	2.1662	2.1695		1.0958	1.5264	2.1446	2.1432	2.5461	2.8348	2.7808	3.4957	2.1601
H7	1.9946	2.8050	2.1461	3.0639	2.4976	1.0958		2.1457	2.5079	3.0455	2.7445	2.5882	3.0494	3.7639	2.4867
C8	2.4374	2.6556	2.5321	2.7854	2.8007	1.5264	2.1457		1.0963	1.0991	1.5221	2.1690	2.1646	2.1733	3.4781
H9	3.3660	3.6196	2.7115	3.0403	2.5287	2.1446	2.5079	1.0963		1.7538	2.1613	2.5044	3.0714	2.5227	3.7249
H10	2.7114	2.5203	2.7681	2.5697	3.1524	2.1432	3.0455	1.0991	1.7538		2.1621	3.0759	2.5388	2.4890	3.7561
C11	2.9615	3.3206	3.8968	4.2238	4.1993	2.5461	2.7445	1.5221	2.1613	2.1621		1.0942	1.0921	1.0929	4.6993
H12	3.3676	3.9631	4.2170	4.7774	4.3901	2.8348	2.5882	2.1690	2.5044	3.0759	1.0942		1.7637	1.7665	4.9073
H13	2.6291	2.9269	4.2171	4.4679	4.7548	2.7808	3.0494	2.1646	3.0714	2.5388	1.0921	1.7637		1.7721	4.8794
H14	3.9460	4.1504	4.7006	4.8868	4.8903	3.4957	3.7639	2.1733	2.5227	2.4890	1.0929	1.7665	1.7721		5.6014
H15	2.6508	2.8782	1.0920	1.7732	1.7741	2.1601	2.4867	3.4781	3.7249	3.7561	4.6993	4.9073	4.8794	5.6014

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C6	C3	111.011	O1	C6	H7	103.848
O1	C6	C8	111.312	H2	O1	C6	108.180
C3	C6	H7	109.146	C3	C6	C8	112.415
H4	C3	H5	107.590	H4	C3	C6	110.712
H4	C3	H15	108.266	H5	C3	C6	111.140
H5	C3	H15	108.543	C6	C3	H15	110.483
C6	C8	H9	108.601	C6	C8	H10	108.337
C6	C8	C11	113.274	H7	C6	C8	108.715
C8	C11	H12	110.935	C8	C11	H13	110.713
C8	C11	H14	111.362	H9	C8	H10	106.047
H9	C8	C11	110.209	H10	C8	C11	110.097
H12	C11	H13	107.545	H12	C11	H14	107.746
H13	C11	H14	108.395

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

using model chemistry: B1B95/6-31+G**

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	-0.498
2	H	0.336
3	C	-0.540
4	H	0.149
5	H	0.159
6	C	0.043
7	H	0.148
8	C	-0.179
9	H	0.152
10	H	0.147
11	C	-0.584
12	H	0.156
13	H	0.179
14	H	0.154
15	H	0.177

	x	y	z	Total
	-0.208	-1.466	0.958	1.763
CHELPG
AIM
ESP

	x	y	z
x	8.764	0.115	-0.074
y	0.115	7.674	0.033
z	-0.074	0.033	7.351

<r²>	146.031
(<r²>)^1/2	12.084

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

using model chemistry: B1B95/6-31+G**

States and conformations

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