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	-234.596305
Energy at 298.15K	-234.605975
Nuclear repulsion energy	217.991082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3247	3099	21.01
2	A	3172	3027	42.89
3	A	3165	3021	17.42
4	A	3152	3009	27.79
5	A	3151	3008	20.52
6	A	3140	2996	1.92
7	A	3098	2956	22.25
8	A	3075	2935	18.94
9	A	3049	2910	27.14
10	A	3030	2891	29.18
11	A	1760	1680	2.60
12	A	1733	1654	15.72
13	A	1514	1445	11.12
14	A	1504	1435	8.19
15	A	1491	1423	9.17
16	A	1458	1391	7.66
17	A	1448	1382	6.55
18	A	1418	1353	3.33
19	A	1353	1291	3.05
20	A	1337	1276	0.95
21	A	1306	1247	0.62
22	A	1244	1187	2.04
23	A	1143	1091	2.53
24	A	1100	1049	10.37
25	A	1071	1022	1.13
26	A	1041	993	16.05
27	A	1018	972	0.54
28	A	1014	967	1.80
29	A	974	930	9.26
30	A	942	899	34.32
31	A	934	892	8.16
32	A	891	850	4.97
33	A	736	702	34.53
34	A	608	580	8.95
35	A	571	545	2.68
36	A	528	503	14.68
37	A	400	382	0.30
38	A	290	277	0.02
39	A	209	200	0.10
40	A	139	132	0.29
41	A	130	124	0.18
42	A	42	40	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	-2.289	-0.150	-0.760
H2	-3.246	0.360	-0.609
H3	-1.717	0.423	-1.491
H4	-2.522	-1.119	-1.211
C5	-1.571	-0.331	0.537
H6	-2.103	-0.925	1.278
C7	-0.375	0.143	0.885
H8	-0.004	-0.107	1.877
C9	0.546	0.992	0.066
H10	0.055	1.350	-0.845
H11	0.783	1.903	0.632
C12	1.843	0.330	-0.312
H13	2.597	0.995	-0.730
C14	2.124	-0.961	-0.187
H15	3.085	-1.360	-0.492
H16	1.403	-1.665	0.216

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0946	1.0899	1.0943	1.4940	2.1886	2.5402	3.4894	3.1655	2.7833	3.9478	4.1833	5.0177	4.5227	5.5144	4.1085
H2	1.0946		1.7653	1.7529	2.1442	2.5531	3.2432	4.1120	3.9027	3.4538	4.4888	5.0972	5.8780	5.5455	6.5608	5.1375
H3	1.0899	1.7653		1.7620	2.1687	3.1035	2.7428	3.8153	2.8053	2.1014	3.5983	3.7514	4.4178	4.2858	5.2187	4.1244
H4	1.0943	1.7529	1.7620		2.1405	2.5310	3.2547	4.1107	3.9370	3.5873	4.8427	4.6862	5.5590	4.7598	5.6577	4.2121
C5	1.4940	2.1442	2.1687	2.1405		1.0886	1.3321	2.0735	2.5402	2.7162	3.2463	3.5792	4.5533	3.8172	4.8776	3.2754
H6	2.1886	2.5531	3.1035	2.5310	1.0886		2.0691	2.3315	3.4873	3.7867	4.0920	4.4356	5.4597	4.4738	5.4988	3.7378
C7	2.5402	3.2432	2.7428	3.2547	1.3321	2.0691		1.0882	1.4965	2.1525	2.1219	2.5274	3.4881	2.9349	4.0158	2.6231
H8	3.4894	4.1120	3.8153	4.1107	2.0735	2.3315	1.0882		2.1880	3.0874	2.4915	2.8966	3.8433	3.0845	4.0887	2.6767
C9	3.1655	3.9027	2.8053	3.9370	2.5402	3.4873	1.4965	2.1880		1.0951	1.0984	1.5046	2.2002	2.5236	3.5056	2.7962
H10	2.7833	3.4538	2.1014	3.5873	2.7162	3.7867	2.1525	3.0874	1.0951		1.7375	2.1260	2.5690	3.1701	4.0796	3.4685
H11	3.9478	4.4888	3.5983	4.8427	3.2463	4.0920	2.1219	2.4915	1.0984	1.7375		2.1191	2.4439	3.2670	4.1486	3.6457
C12	4.1833	5.0972	3.7514	4.6862	3.5792	4.4356	2.5274	2.8966	1.5046	2.1260	2.1191		1.0887	1.3270	2.1047	2.1100
H13	5.0177	5.8780	4.4178	5.5590	4.5533	5.4597	3.4881	3.8433	2.2002	2.5690	2.4439	1.0887		2.0840	2.4163	3.0650
C14	4.5227	5.5455	4.2858	4.7598	3.8172	4.4738	2.9349	3.0845	2.5236	3.1701	3.2670	1.3270	2.0840		1.0842	1.0851
H15	5.5144	6.5608	5.2187	5.6577	4.8776	5.4988	4.0158	4.0887	3.5056	4.0796	4.1486	2.1047	2.4163	1.0842		1.8497
H16	4.1085	5.1375	4.1244	4.2121	3.2754	3.7378	2.6231	2.6767	2.7962	3.4685	3.6457	2.1100	3.0650	1.0851	1.8497

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.969	C1	C5	C7	127.919
H2	C1	H3	107.826	H2	C1	H4	106.418
H2	C1	C5	110.907	H3	C1	H4	107.552
H3	C1	C5	113.207	H4	C1	C5	110.630
C5	C7	H8	117.544	C5	C7	C9	127.704
H6	C5	C7	117.113	C7	C9	H10	111.375
C7	C9	H11	108.749	C7	C9	C12	114.737
H8	C7	C9	114.751	C9	C12	H13	115.141
C9	C12	C14	125.941	H10	C9	H11	104.769
H10	C9	C12	108.704	H11	C9	C12	107.983
C12	C14	H15	121.270	C12	C14	H16	121.716
H13	C12	C14	118.916	H15	C14	H16	117.012

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

using model chemistry: mPW1PW91/6-311G*

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	-0.691
2	H	0.232
3	H	0.230
4	H	0.233
5	C	-0.174
6	H	0.199
7	C	-0.215
8	H	0.206
9	C	-0.499
10	H	0.234
11	H	0.238
12	C	-0.184
13	H	0.197
14	C	-0.437
15	H	0.214
16	H	0.219

	x	y	z	Total
	-0.356	0.284	-0.192	0.494
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	211.413
(<r²>)^1/2	14.540

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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