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	-234.469613
Energy at 298.15K	-234.479062
HF Energy	-234.469613
Nuclear repulsion energy	214.944415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3131	23.29
2	A	3082	3058	9.48
3	A	3071	3046	53.36
4	A	3054	3029	52.01
5	A	3053	3028	10.75
6	A	3041	3016	1.22
7	A	2989	2965	26.59
8	A	2959	2935	35.61
9	A	2952	2928	19.25
10	A	2912	2888	34.90
11	A	1682	1668	1.87
12	A	1669	1656	15.05
13	A	1485	1473	4.91
14	A	1475	1463	4.01
15	A	1459	1447	4.31
16	A	1430	1418	1.47
17	A	1415	1403	6.76
18	A	1392	1381	4.55
19	A	1315	1305	10.15
20	A	1302	1291	0.19
21	A	1274	1263	0.27
22	A	1206	1197	2.15
23	A	1106	1097	1.57
24	A	1071	1062	9.77
25	A	1044	1035	0.20
26	A	1008	1000	10.34
27	A	981	973	2.01
28	A	978	970	0.26
29	A	938	931	6.18
30	A	897	889	21.36
31	A	894	887	8.47
32	A	856	849	2.94
33	A	707	702	21.52
34	A	585	580	5.36
35	A	553	548	1.98
36	A	508	504	10.41
37	A	384	380	0.31
38	A	276	274	0.02
39	A	202	201	0.08
40	A	140	139	0.38
41	A	129	127	0.05
42	A	42	42	0.06

Atom	x (Å)	y (Å)	z (Å)
C1	-2.343	-0.132	-0.768
H2	-3.303	0.388	-0.591
H3	-1.769	0.460	-1.497
H4	-2.592	-1.098	-1.241
C5	-1.600	-0.352	0.533
H6	-2.139	-0.973	1.262
C7	-0.386	0.116	0.893
H8	-0.005	-0.162	1.885
C9	0.553	0.998	0.091
H10	0.059	1.379	-0.821
H11	0.788	1.901	0.689
C12	1.875	0.346	-0.306
H13	2.622	1.043	-0.711
C14	2.185	-0.959	-0.213
H15	3.161	-1.337	-0.531
H16	1.478	-1.698	0.176

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1052	1.1002	1.1048	1.5151	2.2071	2.5794	3.5365	3.2250	2.8378	4.0076	4.2702	5.1023	4.6365	5.6400	4.2365
H2	1.1052		1.7828	1.7708	2.1702	2.5764	3.2839	4.1598	3.9625	3.5120	4.5457	5.1856	5.9617	5.6630	6.6903	5.2720
H3	1.1002	1.7828		1.7808	2.1932	3.1306	2.7829	3.8644	2.8638	2.1546	3.6599	3.8354	4.4985	4.3926	5.3357	4.2425
H4	1.1048	1.7708	1.7808		2.1661	2.5473	3.3014	4.1647	4.0075	3.6527	4.9143	4.7873	5.6615	4.8886	5.8023	4.3517
C5	1.5151	2.1702	2.1932	2.1661		1.0983	1.3499	2.0991	2.5791	2.7534	3.2867	3.6424	4.6169	3.9054	4.9773	3.3786
H6	2.2071	2.5764	3.1306	2.5473	1.0983		2.0959	2.3660	3.5352	3.8336	4.1415	4.5063	5.5331	4.5685	5.6070	3.8455
C7	2.5794	3.2839	2.7829	3.3014	1.3499	2.0959		1.0977	1.5175	2.1752	2.1464	2.5696	3.5324	2.9981	4.0892	2.6980
H8	3.5365	4.1598	3.8644	4.1647	2.0991	2.3660	1.0977		2.2074	3.1141	2.5125	2.9312	3.8842	3.1360	4.1526	2.7353
C9	3.2250	3.9625	2.8638	4.0075	2.5791	3.5352	1.5175	2.2074		1.1050	1.1086	1.5266	2.2193	2.5661	3.5554	2.8513
H10	2.8378	3.5120	2.1546	3.6527	2.7534	3.8336	2.1752	3.1141	1.1050		1.7562	2.1521	2.5874	3.2182	4.1336	3.5322
H11	4.0076	4.5457	3.6599	4.9143	3.2867	4.1415	2.1464	2.5125	1.1086	1.7562		2.1422	2.4612	3.3082	4.1956	3.7002
C12	4.2702	5.1856	3.8354	4.7873	3.6424	4.5063	2.5696	2.9312	1.5266	2.1521	2.1422		1.0986	1.3445	2.1300	2.1371
H13	5.1023	5.9617	4.4985	5.6615	4.6169	5.5331	3.5324	3.8842	2.2193	2.5874	2.4612	1.0986		2.1084	2.4466	3.0993
C14	4.6365	5.6630	4.3926	4.8886	3.9054	4.5685	2.9981	3.1360	2.5661	3.2182	3.3082	1.3445	2.1084		1.0941	1.0941
H15	5.6400	6.6903	5.3357	5.8023	4.9773	5.6070	4.0892	4.1526	3.5554	4.1336	4.1956	2.1300	2.4466	1.0941		1.8610
H16	4.2365	5.2720	4.2425	4.3517	3.3786	3.8455	2.6980	2.7353	2.8513	3.5322	3.7002	2.1371	3.0993	1.0941	1.8610

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.299	C1	C5	C7	128.306
H2	C1	H3	107.878	H2	C1	H4	106.503
H2	C1	C5	110.862	H3	C1	H4	107.730
H3	C1	C5	113.028	H4	C1	C5	110.563
C5	C7	H8	117.730	C5	C7	C9	128.079
H6	C5	C7	117.394	C7	C9	H10	111.113
C7	C9	H11	108.641	C7	C9	C12	115.160
H8	C7	C9	114.190	C9	C12	H13	114.437
C9	C12	C14	126.592	H10	C9	H11	105.002
H10	C9	C12	108.673	H11	C9	C12	107.712
C12	C14	H15	121.387	C12	C14	H16	122.083
H13	C12	C14	118.969	H15	C14	H16	116.528

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

using model chemistry: BLYP/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	-0.450
2	H	0.141
3	H	0.141
4	H	0.143
5	C	-0.069
6	H	0.098
7	C	-0.068
8	H	0.101
9	C	-0.312
10	H	0.136
11	H	0.133
12	C	-0.034
13	H	0.099
14	C	-0.295
15	H	0.115
16	H	0.122

	x	y	z	Total
	-0.380	0.326	-0.122	0.515
CHELPG
AIM
ESP

	x	y	z
x	12.203	0.338	0.254
y	0.338	9.262	-0.263
z	0.254	-0.263	7.105

<r²>	218.674
(<r²>)^1/2	14.788

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

using model chemistry: BLYP/6-31G*

States and conformations

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