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	-234.571953
Energy at 298.15K	-234.581635
Nuclear repulsion energy	217.941398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3263	3115	12.61
2	A	3182	3038	31.58
3	A	3179	3035	12.55
4	A	3164	3020	31.35
5	A	3163	3020	2.89
6	A	3151	3008	1.02
7	A	3109	2968	15.64
8	A	3077	2937	16.14
9	A	3052	2914	22.00
10	A	3028	2891	23.83
11	A	1763	1683	2.26
12	A	1734	1656	14.92
13	A	1493	1425	7.42
14	A	1481	1414	4.57
15	A	1468	1401	5.96
16	A	1447	1381	6.29
17	A	1436	1371	6.84
18	A	1400	1337	2.51
19	A	1342	1281	5.89
20	A	1325	1265	0.43
21	A	1296	1237	0.48
22	A	1224	1168	1.92
23	A	1134	1083	2.90
24	A	1089	1039	10.05
25	A	1064	1016	0.52
26	A	1051	1003	9.47
27	A	1026	979	0.39
28	A	1006	961	2.13
29	A	972	928	13.06
30	A	953	910	21.74
31	A	933	890	4.44
32	A	890	849	3.27
33	A	738	705	23.23
34	A	605	578	6.03
35	A	568	543	1.85
36	A	524	500	11.69
37	A	401	383	0.33
38	A	286	273	0.00
39	A	209	199	0.09
40	A	144	138	0.28
41	A	138	131	0.14
42	A	43	41	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	-0.066	-0.761
H2	-3.255	0.430	-0.542
H3	-1.733	0.581	-1.429
H4	-2.548	-0.980	-1.311
C5	-1.570	-0.392	0.500
H6	-2.096	-1.066	1.173
C7	-0.371	0.043	0.886
H8	0.014	-0.314	1.839
C9	0.542	0.977	0.157
H10	0.047	1.419	-0.716
H11	0.773	1.830	0.811
C12	1.844	0.365	-0.284
H13	2.587	1.074	-0.644
C14	2.138	-0.929	-0.271
H15	3.100	-1.293	-0.611
H16	1.424	-1.670	0.072

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0956	1.0907	1.0952	1.4946	2.1872	2.5400	3.4904	3.1659	2.7792	3.9401	4.1965	5.0221	4.5501	5.5427	4.1414
H2	1.0956		1.7681	1.7549	2.1450	2.5537	3.2408	4.1114	3.8997	3.4510	4.4742	5.1063	5.8784	5.5680	6.5852	5.1646
H3	1.0907	1.7681		1.7654	2.1672	3.1014	2.7391	3.8120	2.8016	2.0922	3.5858	3.7627	4.4186	4.3136	5.2485	4.1577
H4	1.0952	1.7549	1.7654		2.1409	2.5265	3.2570	4.1138	3.9414	3.5833	4.8404	4.7070	5.5707	4.8000	5.6999	4.2614
C5	1.4946	2.1450	2.1672	2.1409		1.0883	1.3316	2.0745	2.5403	2.7146	3.2440	3.5838	4.5539	3.8251	4.8845	3.2828
H6	2.1872	2.5537	3.1014	2.5265	1.0883		2.0703	2.3362	3.4885	3.7859	4.0930	4.4382	5.4603	4.4758	5.4991	3.7372
C7	2.5400	3.2408	2.7391	3.2570	1.3316	2.0703		1.0880	1.4966	2.1523	2.1239	2.5260	3.4866	2.9291	4.0099	2.6109
H8	3.4904	4.1114	3.8120	4.1138	2.0745	2.3362	1.0880		2.1856	3.0868	2.4966	2.8840	3.8358	3.0566	4.0607	2.6357
C9	3.1659	3.8997	2.8016	3.9414	2.5403	3.4885	1.4966	2.1856		1.0961	1.0993	1.5047	2.1980	2.5225	3.5056	2.7911
H10	2.7792	3.4510	2.0922	3.5833	2.7146	3.7859	2.1523	3.0868	1.0961		1.7399	2.1280	2.5646	3.1751	4.0854	3.4719
H11	3.9401	4.4742	3.5858	4.8404	3.2440	4.0930	2.1239	2.4966	1.0993	1.7399		2.1193	2.4446	3.2627	4.1464	3.6356
C12	4.1965	5.1063	3.7627	4.7070	3.5838	4.4382	2.5260	2.8840	1.5047	2.1280	2.1193		1.0883	1.3268	2.1059	2.1079
H13	5.0221	5.8784	4.4186	5.5707	4.5539	5.4603	3.4866	3.8358	2.1980	2.5646	2.4446	1.0883		2.0865	2.4229	3.0652
C14	4.5501	5.5680	4.3136	4.8000	3.8251	4.4758	2.9291	3.0566	2.5225	3.1751	3.2627	1.3268	2.0865		1.0838	1.0848
H15	5.5427	6.5852	5.2485	5.6999	4.8845	5.4991	4.0099	4.0607	3.5056	4.0854	4.1464	2.1059	2.4229	1.0838		1.8493
H16	4.1414	5.1646	4.1577	4.2614	3.2828	3.7372	2.6109	2.6357	2.7911	3.4719	3.6356	2.1079	3.0652	1.0848	1.8493

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.825	C1	C5	C7	127.892
H2	C1	H3	107.945	H2	C1	H4	106.456
H2	C1	C5	110.876	H3	C1	H4	107.729
H3	C1	C5	112.988	H4	C1	C5	110.571
C5	C7	H8	117.694	C5	C7	C9	127.752
H6	C5	C7	117.284	C7	C9	H10	111.287
C7	C9	H11	108.847	C7	C9	C12	114.630
H8	C7	C9	114.553	C9	C12	H13	114.967
C9	C12	C14	125.844	H10	C9	H11	104.841
H10	C9	C12	108.796	H11	C9	C12	107.932
C12	C14	H15	121.432	C12	C14	H16	121.545
H13	C12	C14	119.188	H15	C14	H16	117.021

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.496
2	H	0.152
3	H	0.148
4	H	0.154
5	C	-0.076
6	H	0.117
7	C	-0.080
8	H	0.122
9	C	-0.332
10	H	0.140
11	H	0.144
12	C	-0.025
13	H	0.119
14	C	-0.361
15	H	0.135
16	H	0.138

	x	y	z	Total
	-0.363	0.320	-0.139	0.503
CHELPG
AIM
ESP

	x	y	z
x	11.988	0.273	0.281
y	0.273	9.332	-0.243
z	0.281	-0.243	7.454

<r²>	211.496
(<r²>)^1/2	14.543

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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