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	-234.399101
Energy at 298.15K	-234.408527
HF Energy	-234.399101
Nuclear repulsion energy	227.327264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3483	3347	69.44
2	A₁	3126	3005	53.14
3	A₁	3050	2932	24.37
4	A₁	2227	2140	9.64
5	A₁	1513	1454	9.13
6	A₁	1421	1365	1.92
7	A₁	1280	1231	20.85
8	A₁	906	871	1.97
9	A₁	708	680	0.41
10	A₁	377	362	0.10
11	A₂	3131	3010	0.00
12	A₂	1468	1411	0.00
13	A₂	962	925	0.00
14	A₂	217	208	0.00
15	E	3135	3013	31.53
15	E	3135	3013	31.55
16	E	3121	3000	4.30
16	E	3121	3000	4.29
17	E	3045	2926	20.94
17	E	3045	2926	20.93
18	E	1493	1435	7.97
18	E	1493	1435	7.97
19	E	1479	1422	0.30
19	E	1479	1422	0.30
20	E	1389	1335	9.75
20	E	1389	1335	9.75
21	E	1237	1189	5.49
21	E	1237	1189	5.49
22	E	1049	1009	0.14
22	E	1049	1009	0.14
23	E	944	907	0.72
23	E	944	907	0.72
24	E	678	651	43.78
24	E	678	651	43.78
25	E	559	537	7.72
25	E	559	537	7.72
26	E	352	338	0.57
26	E	352	338	0.57
27	E	272	262	0.00
27	E	272	262	0.00
28	E	179	172	0.74
28	E	179	172	0.74

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.165
C2	0.000	0.000	-0.298
C3	0.000	1.448	-0.802
C4	1.254	-0.724	-0.802
C5	-1.254	-0.724	-0.802
C6	0.000	0.000	2.365
H7	0.000	0.000	3.428
H8	0.000	1.461	-1.894
H9	1.266	-0.731	-1.894
H10	-1.266	-0.731	-1.894
H11	-0.883	1.982	-0.450
H12	0.883	1.982	-0.450
H13	2.158	-0.226	-0.450
H14	1.275	-1.756	-0.450
H15	-1.275	-1.756	-0.450
H16	-2.158	-0.226	-0.450

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4635	2.4426	2.4426	2.4426	1.2004	2.2632	3.3904	3.3904	3.3904	2.7055	2.7055	2.7055	2.7055	2.7055	2.7055
C2	1.4635		1.5332	1.5332	1.5332	2.6639	3.7267	2.1638	2.1638	2.1638	2.1756	2.1756	2.1756	2.1756	2.1756	2.1756
C3	2.4426	1.5332		2.5082	2.5082	3.4828	4.4713	1.0923	2.7462	2.7462	1.0906	1.0906	2.7543	3.4666	3.4666	2.7543
C4	2.4426	1.5332	2.5082		2.5082	3.4828	4.4713	2.7462	1.0923	2.7462	3.4666	2.7543	1.0906	1.0906	2.7543	3.4666
C5	2.4426	1.5332	2.5082	2.5082		3.4828	4.4713	2.7462	2.7462	1.0923	2.7543	3.4666	3.4666	2.7543	1.0906	1.0906
C6	1.2004	2.6639	3.4828	3.4828	3.4828		1.0628	4.5034	4.5034	4.5034	3.5552	3.5552	3.5552	3.5552	3.5552	3.5552
H7	2.2632	3.7267	4.4713	4.4713	4.4713	1.0628		5.5195	5.5195	5.5195	4.4446	4.4446	4.4446	4.4446	4.4446	4.4446
H8	3.3904	2.1638	1.0923	2.7462	2.7462	4.5034	5.5195		2.5312	2.5312	1.7710	1.7710	3.0971	3.7501	3.7501	3.0971
H9	3.3904	2.1638	2.7462	1.0923	2.7462	4.5034	5.5195	2.5312		2.5312	3.7501	3.0971	1.7710	1.7710	3.0971	3.7501
H10	3.3904	2.1638	2.7462	2.7462	1.0923	4.5034	5.5195	2.5312	2.5312		3.0971	3.7501	3.7501	3.0971	1.7710	1.7710
H11	2.7055	2.1756	1.0906	3.4666	2.7543	3.5552	4.4446	1.7710	3.7501	3.0971		1.7666	3.7591	4.3170	3.7591	2.5504
H12	2.7055	2.1756	1.0906	2.7543	3.4666	3.5552	4.4446	1.7710	3.0971	3.7501	1.7666		2.5504	3.7591	4.3170	3.7591
H13	2.7055	2.1756	2.7543	1.0906	3.4666	3.5552	4.4446	3.0971	1.7710	3.7501	3.7591	2.5504		1.7666	3.7591	4.3170
H14	2.7055	2.1756	3.4666	1.0906	2.7543	3.5552	4.4446	3.7501	1.7710	3.0971	4.3170	3.7591	1.7666		2.5504	3.7591
H15	2.7055	2.1756	3.4666	2.7543	1.0906	3.5552	4.4446	3.7501	3.0971	1.7710	3.7591	4.3170	3.7591	2.5504		1.7666
H16	2.7055	2.1756	2.7543	3.4666	1.0906	3.5552	4.4446	3.0971	3.7501	1.7710	2.5504	3.7591	4.3170	3.7591	1.7666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.174	C1	C2	C4	109.174
C1	C2	C5	109.174	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.870
C2	C3	H11	110.908	C2	C3	H12	110.908
C2	C4	H9	109.870	C2	C4	H13	110.908
C2	C4	H14	110.908	C2	C5	H10	109.870
C2	C5	H15	110.908	C2	C5	H16	110.908
C3	C2	C4	109.766	C3	C2	C5	109.766
C4	C2	C5	109.766	H8	C3	H11	108.448
H8	C3	H12	108.448	H9	C4	H13	108.448
H9	C4	H14	108.448	H10	C5	H15	108.448
H10	C5	H16	108.448	H11	C3	H12	108.181
H13	C4	H14	108.181	H15	C5	H16	108.181

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

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	0.023
2	C	0.002
3	C	-0.268
4	C	-0.268
5	C	-0.268
6	C	-0.241
7	H	0.140
8	H	0.090
9	H	0.090
10	H	0.090
11	H	0.101
12	H	0.101
13	H	0.101
14	H	0.101
15	H	0.101
16	H	0.101

	x	y	z
x	9.103	0.000	0.000
y	0.000	9.103	-0.000
z	0.000	-0.000	12.487

<r²>	173.716
(<r²>)^1/2	13.180

All results from a given calculation for C6H10 (1-Butyne, 3,3-dimethyl-)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (1-Butyne, 3,3-dimethyl-)