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	-234.321068
Energy at 298.15K	-234.330628
HF Energy	-234.321068
Nuclear repulsion energy	211.294458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3145	3112	11.47
2	A	3061	3029	2.63
3	A	3046	3015	54.77
4	A	3009	2977	21.95
5	A	2938	2907	9.52
6	A	1666	1649	6.62
7	A	1441	1426	3.02
8	A	1408	1393	2.74
9	A	1320	1306	0.29
10	A	1288	1274	1.59
11	A	1214	1202	0.13
12	A	1065	1054	0.01
13	A	1011	1000	1.08
14	A	990	980	10.79
15	A	927	917	0.00
16	A	886	876	19.73
17	A	764	756	0.42
18	A	616	609	8.45
19	A	405	401	0.01
20	A	339	336	0.17
21	A	96	95	0.02
22	A	73	72	0.03
23	B	3144	3112	38.02
24	B	3060	3029	12.84
25	B	3046	3014	17.74
26	B	2992	2960	9.33
27	B	2942	2911	42.48
28	B	1669	1652	21.35
29	B	1457	1442	10.68
30	B	1411	1397	0.23
31	B	1294	1281	1.29
32	B	1280	1267	0.15
33	B	1235	1222	1.06
34	B	1149	1137	2.90
35	B	992	982	26.42
36	B	937	927	7.13
37	B	915	905	0.10
38	B	886	877	67.98
39	B	641	634	24.14
40	B	426	421	1.67
41	B	214	212	0.24
42	B	114	113	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.297
C2	0.422	-0.648	-0.297
C3	0.422	1.890	-0.339
C4	-0.422	-1.890	-0.339
C5	0.445	2.842	0.601
C6	-0.445	-2.842	0.601
H7	-1.093	0.630	-1.178
H8	-1.075	0.661	0.592
H9	1.093	-0.630	-1.178
H10	1.075	-0.661	0.592
H11	1.076	1.994	-1.216
H12	-1.076	-1.994	-1.216
H13	1.089	3.721	0.516
H14	-0.186	2.780	1.494
H15	-1.089	-3.721	0.516
H16	0.186	-2.780	1.494

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5477	1.5020	2.5386	2.5239	3.6040	1.1072	1.1031	2.1694	2.1787	2.2136	2.8729	3.5195	2.7941	4.4944	3.9156
C2	1.5477		2.5386	1.5020	3.6040	2.5239	2.1694	2.1787	1.1072	1.1031	2.8729	2.2136	4.4944	3.9156	3.5195	2.7941
C3	1.5020	2.5386		3.8727	1.3381	4.9013	2.1419	2.1490	2.7391	2.7924	1.0992	4.2541	2.1282	2.1265	5.8734	5.0219
C4	2.5386	1.5020	3.8727		4.9013	1.3381	2.7391	2.7924	2.1419	2.1490	4.2541	1.0992	5.8734	5.0219	2.1282	2.1265
C5	2.5239	3.6040	1.3381	4.9013		5.7527	3.2285	2.6582	3.9544	3.5587	2.1026	5.3851	1.0933	1.0953	6.7403	5.6978
C6	3.6040	2.5239	4.9013	1.3381	5.7527		3.9544	3.5587	3.2285	2.6582	5.3851	2.1026	6.7403	5.6978	1.0933	1.0953
H7	1.1072	2.1694	2.1419	2.7391	3.2285	3.9544		1.7702	2.5235	3.0820	2.5629	2.6241	4.1457	3.5472	4.6692	4.5169
H8	1.1031	2.1787	2.1490	2.7924	2.6582	3.5587	1.7702		3.0820	2.5234	3.1103	3.2120	3.7488	2.4683	4.3827	3.7738
H9	2.1694	1.1072	2.7391	2.1419	3.9544	3.2285	2.5235	3.0820		1.7702	2.6241	2.5629	4.6692	4.5169	4.1457	3.5472
H10	2.1787	1.1031	2.7924	2.1490	3.5587	2.6582	3.0820	2.5234	1.7702		3.2120	3.1103	4.3827	3.7738	3.7488	2.4683
H11	2.2136	2.8729	1.0992	4.2541	2.1026	5.3851	2.5629	3.1103	2.6241	3.2120		4.5314	2.4465	3.0916	6.3521	5.5609
H12	2.8729	2.2136	4.2541	1.0992	5.3851	2.1026	2.6241	3.2120	2.5629	3.1103	4.5314		6.3521	5.5609	2.4465	3.0916
H13	3.5195	4.4944	2.1282	5.8734	1.0933	6.7403	4.1457	3.7488	4.6692	4.3827	2.4465	6.3521		1.8625	7.7544	6.6357
H14	2.7941	3.9156	2.1265	5.0219	1.0953	5.6978	3.5472	2.4683	4.5169	3.7738	3.0916	5.5609	1.8625		6.6357	5.5719
H15	4.4944	3.5195	5.8734	2.1282	6.7403	1.0933	4.6692	4.3827	4.1457	3.7488	6.3521	2.4465	7.7544	6.6357		1.8625
H16	3.9156	2.7941	5.0219	2.1265	5.6978	1.0953	4.5169	3.7738	3.5472	2.4683	5.5609	3.0916	6.6357	5.5719	1.8625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.684	C1	C2	H9	108.463
C1	C2	H10	109.401	C1	C3	C5	125.313
C1	C3	H11	115.774	C2	C1	C3	112.684
C2	C1	H7	108.463	C2	C1	H8	109.401
C2	C4	C6	125.313	C2	C4	H12	115.774
C3	C1	H7	109.426	C3	C1	H8	110.224
C3	C5	H13	121.842	C3	C5	H14	121.511
C4	C2	H9	109.426	C4	C2	H10	110.224
C4	C6	H15	121.842	C4	C6	H16	121.511
C5	C3	H11	118.907	C6	C4	H12	118.907
H7	C1	H8	106.434	H9	C2	H10	106.434
H13	C5	H14	116.647	H15	C6	H16	116.647

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: PBEPBE/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	-0.467
2	C	-0.467
3	C	-0.138
4	C	-0.138
5	C	-0.424
6	C	-0.424
7	H	0.221
8	H	0.223
9	H	0.221
10	H	0.223
11	H	0.184
12	H	0.184
13	H	0.204
14	H	0.198
15	H	0.204
16	H	0.198

	x	y	z	Total
	0.000	0.000	-0.267	0.267
CHELPG
AIM
ESP

	x	y	z
x	7.842	1.634	0.000
y	1.634	13.851	0.000
z	0.000	0.000	9.643

<r²>	256.222
(<r²>)^1/2	16.007

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)