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	-233.026779
Energy at 298.15K	-233.036908
HF Energy	-233.026779
Nuclear repulsion energy	213.096715

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3370	3048	16.62
2	A	3297	2982	2.29
3	A	3283	2969	63.67
4	A	3231	2922	38.34
5	A	3167	2864	18.13
6	A	1855	1678	7.00
7	A	1617	1462	4.29
8	A	1583	1431	2.93
9	A	1508	1364	0.58
10	A	1434	1297	0.59
11	A	1353	1224	0.06
12	A	1183	1070	0.84
13	A	1127	1020	6.29
14	A	1104	998	2.90
15	A	1059	957	25.22
16	A	1023	926	1.44
17	A	843	763	0.15
18	A	682	617	7.79
19	A	448	405	0.01
20	A	376	340	0.07
21	A	103	94	0.02
22	A	82	74	0.03
23	B	3370	3048	50.22
24	B	3296	2981	16.26
25	B	3282	2969	16.34
26	B	3211	2904	14.92
27	B	3166	2864	58.93
28	B	1858	1680	16.71
29	B	1630	1474	8.52
30	B	1581	1430	0.36
31	B	1446	1308	0.11
32	B	1425	1289	0.02
33	B	1392	1259	7.32
34	B	1279	1157	1.40
35	B	1135	1027	22.32
36	B	1059	958	77.49
37	B	1042	942	13.39
38	B	992	897	0.08
39	B	721	652	22.07
40	B	469	424	1.92
41	B	234	211	0.31
42	B	121	109	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-0.423	0.642	-0.294
C2	0.423	-0.642	-0.294
C3	0.423	1.885	-0.332
C4	-0.423	-1.885	-0.332
C5	0.438	2.825	0.592
C6	-0.438	-2.825	0.592
H7	-1.080	0.633	-1.161
H8	-1.063	0.655	0.582
H9	1.080	-0.633	-1.161
H10	1.063	-0.655	0.582
H11	1.066	1.993	-1.194
H12	-1.066	-1.993	-1.194
H13	1.070	3.691	0.506
H14	-0.183	2.768	1.471
H15	-1.070	-3.691	0.506
H16	0.183	-2.768	1.471

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5372	1.5038	2.5276	2.5077	3.5780	1.0886	1.0851	2.1533	2.1577	2.2019	2.8573	3.4877	2.7731	4.4536	3.8868
C2	1.5372		2.5276	1.5038	3.5780	2.5077	2.1533	2.1577	1.0886	1.0851	2.8573	2.2019	4.4536	3.8868	3.4877	2.7731
C3	1.5038	2.5276		3.8641	1.3179	4.8762	2.1247	2.1345	2.7316	2.7746	1.0804	4.2420	2.0935	2.0969	5.8331	4.9958
C4	2.5276	1.5038	3.8641		4.8762	1.3179	2.7316	2.7746	2.1247	2.1345	4.2420	1.0804	5.8331	4.9958	2.0935	2.0969
C5	2.5077	3.5780	1.3179	4.8762		5.7165	3.1910	2.6380	3.9296	3.5352	2.0678	5.3529	1.0760	1.0775	6.6882	5.6664
C6	3.5780	2.5077	4.8762	1.3179	5.7165		3.9296	3.5352	3.1910	2.6380	5.3529	2.0678	6.6882	5.6664	1.0760	1.0775
H7	1.0886	2.1533	2.1247	2.7316	3.1910	3.9296		1.7436	2.5041	3.0481	2.5407	2.6257	4.0934	3.5057	4.6344	4.4821
H8	1.0851	2.1577	2.1345	2.7746	2.6380	3.5352	1.7436		3.0481	2.4969	3.0779	3.1878	3.7111	2.4550	4.3466	3.7492
H9	2.1533	1.0886	2.7316	2.1247	3.9296	3.1910	2.5041	3.0481		1.7436	2.6257	2.5407	4.6344	4.4821	4.0934	3.5057
H10	2.1577	1.0851	2.7746	2.1345	3.5352	2.6380	3.0481	2.4969	1.7436		3.1878	3.0779	4.3466	3.7492	3.7111	2.4550
H11	2.2019	2.8573	1.0804	4.2420	2.0678	5.3529	2.5407	3.0779	2.6257	3.1878		4.5193	2.4030	3.0431	6.3050	5.5261
H12	2.8573	2.2019	4.2420	1.0804	5.3529	2.0678	2.6257	3.1878	2.5407	3.0779	4.5193		6.3050	5.5261	2.4030	3.0431
H13	3.4877	4.4536	2.0935	5.8331	1.0760	6.6882	4.0934	3.7111	4.6344	4.3466	2.4030	6.3050		1.8313	7.6859	6.5901
H14	2.7731	3.8868	2.0969	4.9958	1.0775	5.6664	3.5057	2.4550	4.4821	3.7492	3.0431	5.5261	1.8313		6.5901	5.5473
H15	4.4536	3.4877	5.8331	2.0935	6.6882	1.0760	4.6344	4.3466	4.0934	3.7111	6.3050	2.4030	7.6859	6.5901		1.8313
H16	3.8868	2.7731	4.9958	2.0969	5.6664	1.0775	4.4821	3.7492	3.5057	2.4550	5.5261	3.0431	6.5901	5.5473	1.8313

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.431	C1	C2	H9	108.978
C1	C2	H10	109.533	C1	C3	C5	125.294
C1	C3	H11	115.908	C2	C1	C3	112.431
C2	C1	H7	108.978	C2	C1	H8	109.533
C2	C4	C6	125.294	C2	C4	H12	115.908
C3	C1	H7	109.036	C3	C1	H8	110.020
C3	C5	H13	121.643	C3	C5	H14	121.854
C4	C2	H9	109.036	C4	C2	H10	110.020
C4	C6	H15	121.643	C4	C6	H16	121.854
C5	C3	H11	118.797	C6	C4	H12	118.797
H7	C1	H8	106.668	H9	C2	H10	106.668
H13	C5	H14	116.503	H15	C6	H16	116.503

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

using model chemistry: HF/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	-0.439
2	C	-0.439
3	C	-0.190
4	C	-0.190
5	C	-0.448
6	C	-0.448
7	H	0.216
8	H	0.223
9	H	0.216
10	H	0.223
11	H	0.205
12	H	0.205
13	H	0.219
14	H	0.213
15	H	0.219
16	H	0.213

	x	y	z	Total
	0.000	0.000	-0.239	0.239
CHELPG
AIM
ESP

	x	y	z
x	7.154	1.264	0.000
y	1.264	12.477	0.000
z	0.000	0.000	9.222

<r²>	253.381
(<r²>)^1/2	15.918

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

using model chemistry: HF/6-311G*

States and conformations

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