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	-196.453685
Energy at 298.15K	-196.463677
Nuclear repulsion energy	174.158068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3118	3110	32.10
2	A	3045	3037	19.86
3	A	3024	3016	36.26
4	A	3021	3013	44.89
5	A	3014	3007	52.65
6	A	2978	2971	28.54
7	A	2975	2967	23.81
8	A	2958	2951	32.47
9	A	2941	2933	36.34
10	A	2924	2917	34.49
11	A	1653	1649	15.20
12	A	1491	1488	3.57
13	A	1485	1481	6.54
14	A	1479	1475	12.76
15	A	1469	1466	11.54
16	A	1457	1453	2.03
17	A	1419	1416	0.21
18	A	1390	1387	4.16
19	A	1383	1379	2.91
20	A	1317	1314	2.34
21	A	1281	1278	0.76
22	A	1240	1237	2.28
23	A	1093	1090	0.62
24	A	1069	1067	4.64
25	A	1030	1028	1.10
26	A	987	984	0.36
27	A	981	979	0.88
28	A	911	909	1.79
29	A	872	870	44.12
30	A	784	782	1.55
31	A	748	747	0.99
32	A	702	700	0.11
33	A	522	521	6.95
34	A	425	424	1.81
35	A	390	389	0.69
36	A	254	254	0.29
37	A	222	221	0.41
38	A	178	177	0.24
39	A	70	69	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	1.027	1.330	0.017
H2	0.407	1.905	-0.691
H3	2.073	1.424	-0.305
H4	0.925	1.830	0.995
C5	-1.934	0.088	-0.400
H6	-1.903	1.175	-0.564
H7	-2.933	-0.155	-0.006
H8	-1.829	-0.402	-1.379
C9	-0.830	-0.387	0.579
H10	-0.955	-1.465	0.765
H11	-0.983	0.115	1.553
C12	0.591	-0.122	0.098
C13	1.420	-1.127	-0.232
H14	1.111	-2.173	-0.165
H15	2.440	-0.945	-0.579

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	H11	C12	C13	H14	H15
C1		1.1022	1.0985	1.1036	3.2378	2.9901	4.2286	3.6201	2.5908	3.5070	2.8059	1.5184	2.5012	3.5093	2.7440
H2	1.1022		1.7762	1.7656	2.9782	2.4259	3.9834	3.2863	2.8979	3.9157	3.1891	2.1832	3.2301	4.1721	3.5028
H3	1.0985	1.7762		1.7808	4.2251	3.9917	5.2571	4.4403	3.5339	4.3194	3.8078	2.1790	2.6346	3.7265	2.4131
H4	1.1036	1.7656	1.7808		3.6275	3.2949	4.4527	4.2671	2.8582	3.8007	2.6255	2.1745	3.2398	4.1723	3.5318
C5	3.2378	2.9782	4.2251	3.6275		1.0997	1.1003	1.1001	1.5503	2.1743	2.1721	2.5828	3.5719	3.8003	4.4985
H6	2.9901	2.4259	3.9917	3.2949	1.0997		1.7721	1.7770	2.2126	3.1036	2.5393	2.8879	4.0561	4.5223	4.8328
H7	4.2286	3.9834	5.2571	4.4527	1.1003	1.7721		1.7787	2.1947	2.4945	2.5108	3.5257	4.4659	4.5221	5.4608
H8	3.6201	3.2863	4.4403	4.2671	1.1001	1.7770	1.7787		2.1985	2.5476	3.0948	2.8494	3.5216	3.6408	4.3777
C9	2.5908	2.8979	3.5339	2.8582	1.5503	2.2126	2.1947	2.1985		1.1011	1.1054	1.5240	2.5041	2.7411	3.5141
H10	3.5070	3.9157	4.3194	3.8007	2.1743	3.1036	2.4945	2.5476	1.1011		1.7656	2.1537	2.5976	2.3735	3.6881
H11	2.8059	3.1891	3.8078	2.6255	2.1721	2.5393	2.5108	3.0948	1.1054	1.7656		2.1564	3.2404	3.5453	4.1692
C12	1.5184	2.1832	2.1790	2.1745	2.5828	2.8879	3.5257	2.8494	1.5240	2.1537	2.1564		1.3438	2.1322	2.1338
C13	2.5012	3.2301	2.6346	3.2398	3.5719	4.0561	4.4659	3.5216	2.5041	2.5976	3.2404	1.3438		1.0928	1.0928
H14	3.5093	4.1721	3.7265	4.1723	3.8003	4.5223	4.5221	3.6408	2.7411	2.3735	3.5453	2.1322	1.0928		1.8567
H15	2.7440	3.5028	2.4131	3.5318	4.4985	4.8328	5.4608	4.3777	3.5141	3.6881	4.1692	2.1338	1.0928	1.8567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C12	C9	116.761	C1	C12	C13	121.707
H2	C1	H3	107.630	H2	C1	H4	106.349
H2	C1	C12	111.857	H3	C1	H4	107.935
H3	C1	C12	111.741	H4	C1	C12	111.071
C5	C9	H10	109.008	C5	C9	H11	108.591
C5	C9	C12	114.306	H6	C5	H7	107.315
H6	C5	H8	107.768	H6	C5	C9	112.101
H7	C5	H8	107.872	H7	C5	C9	110.642
H8	C5	C9	110.960	C9	C12	C13	121.531
H10	C9	H11	106.286	H10	C9	C12	109.193
H11	C9	C12	109.152	C12	C13	H14	121.762
C12	C13	H15	121.926	H14	C13	H15	116.311

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)

using model chemistry: BLYP/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

Number	Element	Mulliken
1	C	-0.643
2	H	0.206
3	H	0.203
4	H	0.200
5	C	-0.586
6	H	0.196
7	H	0.196
8	H	0.200
9	C	-0.432
10	H	0.196
11	H	0.192
12	C	0.153
13	C	-0.437
14	H	0.178
15	H	0.178

	x	y	z	Total
	-0.306	0.344	0.124	0.477
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	146.471
(<r²>)^1/2	12.103

All results from a given calculation for C5H10 (1-Butene, 2-methyl-)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀ (1-Butene, 2-methyl-)