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	-234.629256
Energy at 298.15K	-234.638905
Nuclear repulsion energy	216.541379

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3242	3115	18.55
2	A	3161	3037	9.30
3	A	3159	3035	41.32
4	A	3141	3018	35.94
5	A	3138	3015	12.27
6	A	3126	3004	3.12
7	A	3078	2957	23.07
8	A	3054	2934	21.83
9	A	3031	2913	25.37
10	A	3000	2882	30.58
11	A	1747	1679	1.89
12	A	1727	1659	14.75
13	A	1507	1448	6.20
14	A	1496	1437	5.02
15	A	1485	1427	4.03
16	A	1458	1401	3.04
17	A	1445	1388	6.32
18	A	1416	1361	2.65
19	A	1348	1295	7.88
20	A	1332	1280	0.52
21	A	1301	1250	0.34
22	A	1234	1185	2.02
23	A	1136	1092	2.22
24	A	1093	1051	9.88
25	A	1067	1025	0.42
26	A	1042	1001	9.87
27	A	1017	978	0.39
28	A	1005	966	1.80
29	A	965	928	8.97
30	A	941	904	26.33
31	A	923	887	4.14
32	A	885	850	3.36
33	A	731	702	22.93
34	A	601	578	5.63
35	A	571	549	2.25
36	A	526	506	10.59
37	A	399	383	0.35
38	A	289	277	0.01
39	A	210	201	0.07
40	A	143	137	0.19
41	A	131	125	0.23
42	A	44	42	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.350	0.051	-0.748
H2	-3.306	0.490	-0.435
H3	-1.800	0.812	-1.307
H4	-2.593	-0.763	-1.441
C5	-1.589	-0.472	0.438
H6	-2.106	-1.243	1.008
C7	-0.374	-0.106	0.865
H8	0.023	-0.610	1.745
C9	0.537	0.937	0.277
H10	0.042	1.486	-0.535
H11	0.745	1.697	1.046
C12	1.864	0.416	-0.229
H13	2.592	1.186	-0.485
C14	2.198	-0.865	-0.384
H15	3.176	-1.152	-0.758
H16	1.505	-1.668	-0.152

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0974	1.0924	1.0973	1.5024	2.1949	2.5547	3.5047	3.1883	2.7970	3.9378	4.2616	5.0768	4.6538	5.6556	4.2632
H2	1.0974		1.7700	1.7581	2.1528	2.5543	3.2617	4.1287	3.9337	3.4945	4.4795	5.1751	5.9390	5.6690	6.6949	5.2809
H3	1.0924	1.7700		1.7683	2.1762	3.1107	2.7557	3.8295	2.8261	2.1084	3.5782	3.8406	4.4838	4.4331	5.3781	4.2910
H4	1.0973	1.7581	1.7683		2.1500	2.5428	3.2665	4.1255	3.9545	3.5810	4.8359	4.7675	5.6210	4.9077	5.8226	4.3908
C5	1.5024	2.1528	2.1762	2.1500		1.0902	1.3380	2.0802	2.5548	2.7268	3.2438	3.6269	4.5908	3.8951	4.9596	3.3693
H6	2.1949	2.5543	3.1107	2.5428	1.0902		2.0763	2.3402	3.5031	3.8001	4.0960	4.4772	5.4956	4.5399	5.5707	3.8170
C7	2.5547	3.2617	2.7557	3.2665	1.3380	2.0763		1.0897	1.5048	2.1604	2.1308	2.5456	3.5060	2.9588	4.0417	2.6470
H8	3.5047	4.1287	3.8295	4.1255	2.0802	2.3402	1.0897		2.1942	3.0973	2.5171	2.8878	3.8473	3.0548	4.0626	2.6297
C9	3.1883	3.9337	2.8261	3.9545	2.5548	3.5031	1.5048	2.1942		1.0977	1.1016	1.5134	2.2060	2.5389	3.5220	2.8125
H10	2.7970	3.4945	2.1084	3.5810	2.7268	3.8001	2.1604	3.0973	1.0977		1.7432	2.1357	2.5679	3.1939	4.1031	3.4984
H11	3.9378	4.4795	3.5782	4.8359	3.2438	4.0960	2.1308	2.5171	1.1016	1.7432		2.1262	2.4529	3.2747	4.1578	3.6526
C12	4.2616	5.1751	3.8406	4.7675	3.6269	4.4772	2.5456	2.8878	1.5134	2.1357	2.1262		1.0903	1.3326	2.1119	2.1161
H13	5.0768	5.9390	4.4838	5.6210	4.5908	5.4956	3.5060	3.8473	2.2060	2.5679	2.4529	1.0903		2.0911	2.4259	3.0725
C14	4.6538	5.6690	4.4331	4.9077	3.8951	4.5399	2.9588	3.0548	2.5389	3.1939	3.2747	1.3326	2.0911		1.0857	1.0861
H15	5.6556	6.6949	5.3781	5.8226	4.9596	5.5707	4.0417	4.0626	3.5220	4.1031	4.1578	2.1119	2.4259	1.0857		1.8510
H16	4.2632	5.2809	4.2910	4.3908	3.3693	3.8170	2.6470	2.6297	2.8125	3.4984	3.6526	2.1161	3.0725	1.0861	1.8510

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.758	C1	C5	C7	128.068
H2	C1	H3	107.853	H2	C1	H4	106.462
H2	C1	C5	110.839	H3	C1	H4	107.720
H3	C1	C5	113.057	H4	C1	C5	110.627
C5	C7	H8	117.573	C5	C7	C9	127.878
H6	C5	C7	117.174	C7	C9	H10	111.262
C7	C9	H11	108.689	C7	C9	C12	115.007
H8	C7	C9	114.549	C9	C12	H13	114.856
C9	C12	C14	126.160	H10	C9	H11	104.864
H10	C9	C12	108.718	H11	C9	C12	107.757
C12	C14	H15	121.350	C12	C14	H16	121.727
H13	C12	C14	118.983	H15	C14	H16	116.921

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)

using model chemistry: B3LYP/6-31G**

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	-0.351
2	H	0.116
3	H	0.109
4	H	0.117
5	C	-0.067
6	H	0.080
7	C	-0.065
8	H	0.084
9	C	-0.242
10	H	0.109
11	H	0.112
12	C	-0.038
13	H	0.080
14	C	-0.232
15	H	0.091
16	H	0.097

	x	y	z	Total
	-0.378	0.336	-0.090	0.514
CHELPG
AIM
ESP

	x	y	z
x	11.936	0.260	0.304
y	0.260	9.218	-0.066
z	0.304	-0.066	6.948

<r²>	216.201
(<r²>)^1/2	14.704

All results from a given calculation for C6H10 (1,4-Hexadiene, (Z)-)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (Z)-)