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	-234.466796
Energy at 298.15K	-234.476083
Nuclear repulsion energy	226.468792

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3498	3362	67.67
2	A₁	3142	3020	50.80
3	A₁	3054	2936	26.00
4	A₁	2235	2148	5.53
5	A₁	1482	1424	7.32
6	A₁	1393	1339	1.42
7	A₁	1267	1218	22.80
8	A₁	901	866	1.48
9	A₁	707	680	0.58
10	A₁	364	350	0.05
11	A₂	3150	3028	0.00
12	A₂	1437	1382	0.00
13	A₂	943	907	0.00
14	A₂	218	209	0.00
15	E	3152	3030	29.04
15	E	3152	3030	29.01
16	E	3138	3017	4.67
16	E	3138	3017	4.68
17	E	3050	2932	21.66
17	E	3050	2932	21.75
18	E	1463	1406	6.13
18	E	1463	1406	6.13
19	E	1448	1392	0.43
19	E	1448	1392	0.42
20	E	1365	1312	5.63
20	E	1365	1312	5.61
21	E	1229	1181	6.11
21	E	1229	1181	6.09
22	E	1032	992	0.06
22	E	1032	992	0.07
23	E	937	900	1.05
23	E	936	900	1.06
24	E	660	634	38.15
24	E	660	634	38.15
25	E	545	523	5.14
25	E	545	523	5.13
26	E	339	326	0.37
26	E	339	326	0.37
27	E	268	257	0.00
27	E	268	257	0.00
28	E	176	169	0.51
28	E	176	169	0.51

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.167
C2	0.000	0.000	-0.302
C3	0.000	1.450	-0.805
C4	1.256	-0.725	-0.805
C5	-1.256	-0.725	-0.805
C6	0.000	0.000	2.379
H7	0.000	0.000	3.450
H8	0.000	1.465	-1.905
H9	1.269	-0.732	-1.905
H10	-1.269	-0.732	-1.905
H11	-0.889	1.989	-0.451
H12	0.889	1.989	-0.451
H13	2.167	-0.224	-0.451
H14	1.277	-1.764	-0.451
H15	-1.277	-1.764	-0.451
H16	-2.167	-0.224	-0.451

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.4692	2.4474	2.4474	2.4474	1.2119	2.2831	3.4030	3.4030	3.4030	2.7136	2.7136	2.7136	2.7136	2.7136	2.7136
C2	1.4692		1.5345	1.5345	1.5345	2.6811	3.7523	2.1710	2.1710	2.1710	2.1834	2.1834	2.1834	2.1834	2.1834	2.1834
C3	2.4474	1.5345		2.5113	2.5113	3.4982	4.4951	1.0999	2.7535	2.7535	1.0982	1.0982	2.7608	3.4769	3.4769	2.7608
C4	2.4474	1.5345	2.5113		2.5113	3.4982	4.4951	2.7535	1.0999	2.7535	3.4769	2.7608	1.0982	1.0982	2.7608	3.4769
C5	2.4474	1.5345	2.5113	2.5113		3.4982	4.4951	2.7535	2.7535	1.0999	2.7608	3.4769	3.4769	2.7608	1.0982	1.0982
C6	1.2119	2.6811	3.4982	3.4982	3.4982		1.0712	4.5270	4.5270	4.5270	3.5713	3.5713	3.5713	3.5713	3.5713	3.5713
H7	2.2831	3.7523	4.4951	4.4951	4.4951	1.0712		5.5514	5.5514	5.5514	4.4683	4.4683	4.4683	4.4683	4.4683	4.4683
H8	3.4030	2.1710	1.0999	2.7535	2.7535	4.5270	5.5514		2.5373	2.5373	1.7824	1.7824	3.1080	3.7646	3.7646	3.1080
H9	3.4030	2.1710	2.7535	1.0999	2.7535	4.5270	5.5514	2.5373		2.5373	3.7646	3.1080	1.7824	1.7824	3.1080	3.7646
H10	3.4030	2.1710	2.7535	2.7535	1.0999	4.5270	5.5514	2.5373	2.5373		3.1080	3.7646	3.7646	3.1080	1.7824	1.7824
H11	2.7136	2.1834	1.0982	3.4769	2.7608	3.5713	4.4683	1.7824	3.7646	3.1080		1.7786	3.7729	4.3335	3.7729	2.5549
H12	2.7136	2.1834	1.0982	2.7608	3.4769	3.5713	4.4683	1.7824	3.1080	3.7646	1.7786		2.5549	3.7729	4.3335	3.7729
H13	2.7136	2.1834	2.7608	1.0982	3.4769	3.5713	4.4683	3.1080	1.7824	3.7646	3.7729	2.5549		1.7786	3.7729	4.3335
H14	2.7136	2.1834	3.4769	1.0982	2.7608	3.5713	4.4683	3.7646	1.7824	3.1080	4.3335	3.7729	1.7786		2.5549	3.7729
H15	2.7136	2.1834	3.4769	2.7608	1.0982	3.5713	4.4683	3.7646	3.1080	1.7824	3.7729	4.3335	3.7729	2.5549		1.7786
H16	2.7136	2.1834	2.7608	3.4769	1.0982	3.5713	4.4683	3.1080	3.7646	1.7824	2.5549	3.7729	4.3335	3.7729	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	109.117	C1	C2	C4	109.117
C1	C2	C5	109.117	C1	C6	H7	180.000
C2	C1	C6	180.000	C2	C3	H8	109.900
C2	C3	H11	110.978	C2	C3	H12	110.978
C2	C4	H9	109.900	C2	C4	H13	110.978
C2	C4	H14	110.978	C2	C5	H10	109.900
C2	C5	H15	110.978	C2	C5	H16	110.978
C3	C2	C4	109.824	C3	C2	C5	109.824
C4	C2	C5	109.824	H8	C3	H11	108.373
H8	C3	H12	108.373	H9	C4	H13	108.373
H9	C4	H14	108.373	H10	C5	H15	108.373
H10	C5	H16	108.373	H11	C3	H12	108.153
H13	C4	H14	108.153	H15	C5	H16	108.153

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

using model chemistry: B1B95/cc-pVDZ

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	0.545
2	C	-0.480
3	C	0.053
4	C	0.053
5	C	0.053
6	C	-0.473
7	H	-0.017
8	H	0.022
9	H	0.022
10	H	0.022
11	H	0.034
12	H	0.034
13	H	0.034
14	H	0.034
15	H	0.034
16	H	0.034

	x	y	z
x	8.176	0.000	0.000
y	0.000	8.177	-0.000
z	0.000	-0.000	11.972

<r²>	174.550
(<r²>)^1/2	13.212

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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