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	-38.670123
Energy at 298.15K	-38.679969
Nuclear repulsion energy	122.935865

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3662	3288	64.65
2	A₁	3295	2959	147.08
3	A₁	3221	2893	51.98
4	A₁	2387	2143	3.81
5	A₁	1644	1477	6.14
6	A₁	1569	1409	0.75
7	A₁	1381	1240	31.42
8	A₁	961	863	0.03
9	A₁	727	653	2.36
10	A₁	403	362	0.09
11	A₂	3295	2959	0.00
12	A₂	1610	1446	0.00
13	A₂	1049	942	0.00
14	A₂	259	232	0.00
15	E	3303	2966	83.92
15	E	3303	2966	83.92
16	E	3284	2949	9.52
16	E	3284	2949	9.52
17	E	3213	2885	42.25
17	E	3213	2885	42.25
18	E	1632	1466	4.86
18	E	1632	1466	4.86
19	E	1615	1451	0.55
19	E	1615	1451	0.55
20	E	1542	1385	1.84
20	E	1542	1385	1.84
21	E	1351	1213	6.45
21	E	1351	1213	6.45
22	E	1148	1031	0.30
22	E	1148	1031	0.30
23	E	1021	917	0.20
23	E	1021	917	0.20
24	E	785	705	64.44
24	E	785	705	64.44
25	E	582	522	9.86
25	E	582	522	9.86
26	E	376	338	0.59
26	E	376	338	0.59
27	E	309	278	0.00
27	E	309	278	0.00
28	E	181	162	1.23
28	E	181	162	1.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.228
C2	0.000	0.000	-0.266
C3	0.000	1.463	-0.763
C4	1.267	-0.731	-0.763
C5	-1.267	-0.731	-0.763
C6	0.000	0.000	2.452
H7	0.000	0.000	3.513
H8	0.000	1.485	-1.855
H9	1.286	-0.742	-1.855
H10	-1.286	-0.742	-1.855
H11	-0.882	1.995	-0.408
H12	0.882	1.995	-0.408
H13	2.169	-0.234	-0.408
H14	1.287	-1.762	-0.408
H15	-1.287	-1.762	-0.408
H16	-2.169	-0.234	-0.408

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4942	2.4709	2.4709	2.4709	1.2232	2.2842	3.4222	3.4222	3.4222	2.7273	2.7273	2.7273	2.7273	2.7273	2.7273
C2	1.4942		1.5449	1.5449	1.5449	2.7174	3.7784	2.1749	2.1749	2.1749	2.1863	2.1863	2.1863	2.1863	2.1863	2.1863
C3	2.4709	1.5449		2.5334	2.5334	3.5319	4.5190	1.0920	2.7764	2.7764	1.0899	1.0899	2.7764	3.4897	3.4897	2.7764
C4	2.4709	1.5449	2.5334		2.5334	3.5319	4.5190	2.7764	1.0920	2.7764	3.4897	2.7764	1.0899	1.0899	2.7764	3.4897
C5	2.4709	1.5449	2.5334	2.5334		3.5319	4.5190	2.7764	2.7764	1.0920	2.7764	3.4897	3.4897	2.7764	1.0899	1.0899
C6	1.2232	2.7174	3.5319	3.5319	3.5319		1.0610	4.5553	4.5553	4.5553	3.5970	3.5970	3.5970	3.5970	3.5970	3.5970
H7	2.2842	3.7784	4.5190	4.5190	4.5190	1.0610		5.5691	5.5691	5.5691	4.4869	4.4869	4.4869	4.4869	4.4869	4.4869
H8	3.4222	2.1749	1.0920	2.7764	2.7764	4.5553	5.5691		2.5719	2.5719	1.7696	1.7696	3.1227	3.7801	3.7801	3.1227
H9	3.4222	2.1749	2.7764	1.0920	2.7764	4.5553	5.5691	2.5719		2.5719	3.7801	3.1227	1.7696	1.7696	3.1227	3.7801
H10	3.4222	2.1749	2.7764	2.7764	1.0920	4.5553	5.5691	2.5719	2.5719		3.1227	3.7801	3.7801	3.1227	1.7696	1.7696
H11	2.7273	2.1863	1.0899	3.4897	2.7764	3.5970	4.4869	1.7696	3.7801	3.1227		1.7643	3.7787	4.3381	3.7787	2.5739
H12	2.7273	2.1863	1.0899	2.7764	3.4897	3.5970	4.4869	1.7696	3.1227	3.7801	1.7643		2.5739	3.7787	4.3381	3.7787
H13	2.7273	2.1863	2.7764	1.0899	3.4897	3.5970	4.4869	3.1227	1.7696	3.7801	3.7787	2.5739		1.7643	3.7787	4.3381
H14	2.7273	2.1863	3.4897	1.0899	2.7764	3.5970	4.4869	3.7801	1.7696	3.1227	4.3381	3.7787	1.7643		2.5739	3.7787
H15	2.7273	2.1863	3.4897	2.7764	1.0899	3.5970	4.4869	3.7801	3.1227	1.7696	3.7787	4.3381	3.7787	2.5739		1.7643
H16	2.7273	2.1863	2.7764	3.4897	1.0899	3.5970	4.4869	3.1227	3.7801	1.7696	2.5739	3.7787	4.3381	3.7787	1.7643

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	108.779	C1	C2	C4	108.779
C1	C2	C5	108.779	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.945
C2	C3	H11	110.969	C2	C3	H12	110.969
C2	C4	H9	109.945	C2	C4	H13	110.969
C2	C4	H14	110.969	C2	C5	H10	109.945
C2	C5	H15	110.969	C2	C5	H16	110.969
C3	C2	C4	110.155	C3	C2	C5	110.155
C4	C2	C5	110.155	H8	C3	H11	108.399
H8	C3	H12	108.399	H9	C4	H13	108.399
H9	C4	H14	108.399	H10	C5	H15	108.399
H10	C5	H16	108.399	H11	C3	H12	108.073
H13	C4	H14	108.073	H15	C5	H16	108.073

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

using model chemistry: HF/CEP-31G*

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	-0.759
2	C	0.717
3	C	-0.432
4	C	-0.432
5	C	-0.432
6	C	-0.253
7	H	0.366
8	H	0.129
9	H	0.129
10	H	0.129
11	H	0.139
12	H	0.139
13	H	0.139
14	H	0.139
15	H	0.139
16	H	0.139

<r²>	145.630
(<r²>)^1/2	12.068

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

using model chemistry: HF/CEP-31G*

States and conformations

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