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	-233.852294
Energy at 298.15K	-233.861952
HF Energy	-233.014144
Nuclear repulsion energy	212.958554

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3332	3134	12.75
2	A'	3238	3045	16.16
3	A'	3232	3040	3.52
4	A'	3220	3029	11.04
5	A'	3213	3022	31.02
6	A'	3204	3014	19.50
7	A'	3119	2933	21.14
8	A'	3094	2910	29.78
9	A'	1737	1634	13.52
10	A'	1675	1576	4.00
11	A'	1553	1461	5.59
12	A'	1521	1431	4.48
13	A'	1488	1400	1.10
14	A'	1456	1370	6.46
15	A'	1412	1328	11.31
16	A'	1359	1278	4.35
17	A'	1338	1259	0.35
18	A'	1317	1239	0.16
19	A'	1226	1153	3.21
20	A'	1130	1063	2.48
21	A'	1061	998	2.55
22	A'	973	915	1.14
23	A'	918	863	2.08
24	A'	573	539	2.23
25	A'	472	444	0.31
26	A'	314	296	0.51
27	A'	152	143	0.51
28	A"	3213	3022	27.55
29	A"	3134	2947	13.30
30	A"	1540	1448	7.79
31	A"	1309	1231	0.38
32	A"	1122	1056	1.21
33	A"	1032	970	61.06
34	A"	970	912	3.50
35	A"	882	829	46.68
36	A"	844	794	0.40
37	A"	760	715	4.34
38	A"	618	582	2.44
39	A"	303	285	1.58
40	A"	209	196	1.65
41	A"	125	118	0.99
42	A"	87	82	0.21

Atom	x (Å)	y (Å)	z (Å)
H1	-0.066	3.963	0.000
H2	1.410	2.851	0.000
C3	0.332	2.958	0.000
H4	-1.554	2.027	0.000
C5	-0.478	1.881	0.000
H6	1.076	0.365	0.000
C7	0.000	0.506	0.000
H8	-1.896	-0.380	0.000
C9	-0.824	-0.564	0.000
H10	-0.858	-2.495	0.871
H11	-0.858	-2.495	-0.871
C12	-0.408	-2.007	0.000
H13	1.303	-3.324	0.000
H14	1.566	-1.821	-0.883
H15	1.566	-1.821	0.883
C16	1.095	-2.254	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8480	1.0808	2.4425	2.1221	3.7754	3.4581	4.7131	4.5897	6.5644	6.5644	5.9796	7.4144	6.0740	6.0740	6.3247
H2	1.8480		1.0829	3.0768	2.1220	2.5085	2.7365	4.6227	4.0801	5.8718	5.8718	5.1867	6.1756	4.7568	4.7568	5.1146
C3	1.0808	1.0829		2.1042	1.3475	2.6983	2.4751	4.0139	3.7068	5.6491	5.6491	5.0199	6.3567	5.0139	5.0139	5.2680
H4	2.4425	3.0768	2.1042		1.0866	3.1118	2.1748	2.4309	2.6914	4.6571	4.6571	4.1930	6.0658	5.0315	5.0315	5.0345
C5	2.1221	2.1220	1.3475	1.0866		2.1714	1.4562	2.6695	2.4693	4.4782	4.4782	3.8886	5.5013	4.3196	4.3196	4.4245
H6	3.7754	2.5085	2.6983	3.1118	2.1714		1.0856	3.0644	2.1146	3.5605	3.5605	2.7978	3.6954	2.4072	2.4072	2.6188
C7	3.4581	2.7365	2.4751	2.1748	1.4562	1.0856		2.0928	1.3496	3.2400	3.2400	2.5452	4.0451	2.9397	2.9397	2.9691
H8	4.7131	4.6227	4.0139	2.4309	2.6695	3.0644	2.0928		1.0882	2.5119	2.5119	2.2043	4.3476	3.8520	3.8520	3.5301
C9	4.5897	4.0801	3.7068	2.6914	2.4693	2.1146	1.3496	1.0882		2.1189	2.1189	1.5015	3.4845	2.8403	2.8403	2.5574
H10	6.5644	5.8718	5.6491	4.6571	4.4782	3.5605	3.2400	2.5119	2.1189		1.7421	1.0950	2.4730	3.0665	2.5153	2.1521
H11	6.5644	5.8718	5.6491	4.6571	4.4782	3.5605	3.2400	2.5119	2.1189	1.7421		1.0950	2.4730	2.5153	3.0665	2.1521
C12	5.9796	5.1867	5.0199	4.1930	3.8886	2.7978	2.5452	2.2043	1.5015	1.0950	1.0950		2.1597	2.1703	2.1703	1.5240
H13	7.4144	6.1756	6.3567	6.0658	5.5013	3.6954	4.0451	4.3476	3.4845	2.4730	2.4730	2.1597		1.7629	1.7629	1.0897
H14	6.0740	4.7568	5.0139	5.0315	4.3196	2.4072	2.9397	3.8520	2.8403	3.0665	2.5153	2.1703	1.7629		1.7660	1.0902
H15	6.0740	4.7568	5.0139	5.0315	4.3196	2.4072	2.9397	3.8520	2.8403	2.5153	3.0665	2.1703	1.7629	1.7660		1.0902
C16	6.3247	5.1146	5.2680	5.0345	4.4245	2.6188	2.9691	3.5301	2.5574	2.1521	2.1521	1.5240	1.0897	1.0902	1.0902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.312	H1	C3	C5	121.439
H2	C3	C5	121.249	C3	C5	H4	119.255
C3	C5	C7	123.914	H4	C5	C7	116.831
C5	C7	H6	116.601	C5	C7	C9	123.255
H6	C7	C9	120.145	C7	C9	H8	117.893
C7	C9	C12	126.345	H8	C9	C12	115.762
C9	C12	H10	108.363	C9	C12	H11	108.363
C9	C12	C16	115.396	H10	C12	H11	105.397
H10	C12	C16	109.424	H11	C12	C16	109.424
C12	C16	H13	110.338	C12	C16	H14	111.156
C12	C16	H15	111.156	H13	C16	H14	107.941
H13	C16	H15	107.941	H14	C16	H15	108.183

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: MP2/6-31+G**

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	ESP
1	H	0.138	0.165
2	H	0.130	0.176
3	C	-0.236	-0.422
4	H	0.136	0.135
5	C	-0.213	-0.082
6	H	0.136	0.151
7	C	-0.083	-0.119
8	H	0.131	0.118
9	C	-0.027	-0.252
10	H	0.144	-0.015
11	H	0.144	-0.015
12	C	-0.324	0.219
13	H	0.141	0.034
14	H	0.143	0.038
15	H	0.143	0.038
16	C	-0.504	-0.169

	x	y	z	Total
	-0.085	-0.646	0.000	0.652
CHELPG
AIM
ESP	-0.074	-0.570	0.000	0.575

	x	y	z
x	9.863	1.660	0.000
y	1.660	15.524	0.000
z	0.000	0.000	7.503

<r²>	249.161
(<r²>)^1/2	15.785

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)