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	-233.037672
Energy at 298.15K	-233.048886
HF Energy	-232.192560
Nuclear repulsion energy	185.375931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3855	3651	17.21
2	A'	3167	2999	33.14
3	A'	3088	2924	42.36
4	A'	3077	2914	22.95
5	A'	3071	2908	23.25
6	A'	3031	2870	53.65
7	A'	1570	1487	2.69
8	A'	1548	1466	9.06
9	A'	1535	1454	1.53
10	A'	1529	1448	0.22
11	A'	1499	1420	3.97
12	A'	1450	1373	5.84
13	A'	1420	1345	3.15
14	A'	1334	1264	36.23
15	A'	1273	1206	40.05
16	A'	1143	1082	2.95
17	A'	1107	1048	22.39
18	A'	1102	1044	58.47
19	A'	1041	986	0.51
20	A'	930	881	14.55
21	A'	449	426	15.01
22	A'	404	383	0.09
23	A'	189	179	3.09
24	A"	3167	2999	56.29
25	A"	3147	2980	32.73
26	A"	3114	2949	4.98
27	A"	3075	2912	47.69
28	A"	1542	1460	10.14
29	A"	1358	1287	0.18
30	A"	1351	1280	0.85
31	A"	1279	1212	0.18
32	A"	1216	1152	2.46
33	A"	976	925	0.15
34	A"	832	788	1.54
35	A"	752	712	2.37
36	A"	277	263	137.52
37	A"	255	241	4.64
38	A"	120	113	0.80
39	A"	107	102	7.79

Atom	x (Å)	y (Å)	z (Å)
C1	1.351	-0.345	0.000
C2	0.000	0.337	0.000
C3	-1.162	-0.651	0.000
C4	-2.520	0.046	0.000
O5	2.348	0.669	0.000
H6	1.442	-0.986	0.889
H7	1.442	-0.986	-0.889
H8	-0.057	0.987	0.880
H9	-0.057	0.987	-0.880
H10	-1.085	-1.303	0.878
H11	-1.085	-1.303	-0.878
H12	-3.341	-0.675	0.000
H13	-2.631	0.681	0.883
H14	-2.631	0.681	-0.883
H15	3.208	0.243	0.000

	C1	C2	C3	C4	O5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.5135	2.5317	3.8904	1.4215	1.0994	1.0994	2.1288	2.1288	2.7612	2.7612	4.7036	4.2060	4.2060	1.9479
C2	1.5135		1.5254	2.5365	2.3709	2.1496	2.1496	1.0952	1.0952	2.1538	2.1538	3.4909	2.7965	2.7965	3.2095
C3	2.5317	1.5254		1.5260	3.7496	2.7722	2.7722	2.1625	2.1625	1.0962	1.0962	2.1790	2.1706	2.1706	4.4607
C4	3.8904	2.5365	1.5260		4.9069	4.1896	4.1896	2.7788	2.7788	2.1558	2.1558	1.0927	1.0931	1.0931	5.7311
O5	1.4215	2.3709	3.7496	4.9069		2.0848	2.0848	2.5807	2.5807	4.0550	4.0550	5.8450	5.0564	5.0564	0.9600
H6	1.0994	2.1496	2.7722	4.1896	2.0848		1.7773	2.4781	3.0444	2.5475	3.1001	4.8752	4.4014	4.7445	2.3275
H7	1.0994	2.1496	2.7722	4.1896	2.0848	1.7773		3.0444	2.4781	3.1001	2.5475	4.8752	4.7445	4.4014	2.3275
H8	2.1288	1.0952	2.1625	2.7788	2.5807	2.4781	3.0444		1.7599	2.5097	3.0641	3.7837	2.5918	3.1344	3.4629
H9	2.1288	1.0952	2.1625	2.7788	2.5807	3.0444	2.4781	1.7599		3.0641	2.5097	3.7837	3.1344	2.5918	3.4629
H10	2.7612	2.1538	1.0962	2.1558	4.0550	2.5475	3.1001	2.5097	3.0641		1.7558	2.5007	2.5151	3.0701	4.6469
H11	2.7612	2.1538	1.0962	2.1558	4.0550	3.1001	2.5475	3.0641	2.5097	1.7558		2.5007	3.0701	2.5151	4.6469
H12	4.7036	3.4909	2.1790	1.0927	5.8450	4.8752	4.8752	3.7837	3.7837	2.5007	2.5007		1.7667	1.7667	6.6130
H13	4.2060	2.7965	2.1706	1.0931	5.0564	4.4014	4.7445	2.5918	3.1344	2.5151	3.0701	1.7667		1.7654	5.9218
H14	4.2060	2.7965	2.1706	1.0931	5.0564	4.7445	4.4014	3.1344	2.5918	3.0701	2.5151	1.7667	1.7654		5.9218
H15	1.9479	3.2095	4.4607	5.7311	0.9600	2.3275	2.3275	3.4629	3.4629	4.6469	4.6469	6.6130	5.9218	5.9218

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.833	C1	C2	H8	108.311
C1	C2	H9	108.311	C1	O5	H15	108.193
C2	C1	O5	107.721	C2	C1	H6	109.689
C2	C1	H7	109.689	C2	C3	C4	112.453
C2	C3	H10	109.386	C2	C3	H11	109.386
C3	C2	H8	110.131	C3	C2	H9	110.131
C3	C4	H12	111.559	C3	C4	H13	110.857
C3	C4	H14	110.857	C4	C3	H10	109.506
C4	C3	H11	109.506	O5	C1	H6	110.941
O5	C1	H7	110.941	H6	C1	H7	107.859
H8	C2	H9	106.924	H10	C3	H11	106.422
H12	C4	H13	107.851	H12	C4	H14	107.851
H13	C4	H14	107.706

All results from a given calculation for C₄H₁₀O (1-Butanol)

using model chemistry: MP2=FULL/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

All results from a given calculation for C4H10O (1-Butanol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₁₀O (1-Butanol)