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	-234.546965
Energy at 298.15K	-234.556683
Nuclear repulsion energy	214.696561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3129	24.95
2	A'	3110	3098	2.49
3	A'	3054	3042	14.91
4	A'	3044	3032	38.87
5	A'	3020	3008	4.80
6	A'	3012	3000	47.47
7	A'	2959	2948	23.41
8	A'	2906	2895	33.07
9	A'	1638	1631	13.95
10	A'	1592	1586	2.31
11	A'	1478	1472	7.12
12	A'	1438	1433	5.24
13	A'	1432	1426	17.84
14	A'	1382	1377	2.48
15	A'	1367	1362	1.21
16	A'	1349	1343	5.87
17	A'	1292	1287	0.58
18	A'	1277	1272	10.45
19	A'	1144	1140	0.23
20	A'	1044	1040	2.75
21	A'	1018	1014	5.24
22	A'	907	904	1.99
23	A'	777	774	6.41
24	A'	700	697	1.87
25	A'	417	415	0.45
26	A'	278	277	2.16
27	A'	182	181	0.23
28	A"	3025	3013	33.14
29	A"	2913	2902	22.05
30	A"	1472	1466	6.93
31	A"	1270	1265	0.35
32	A"	1073	1069	3.76
33	A"	1012	1008	12.40
34	A"	958	954	2.15
35	A"	885	881	41.77
36	A"	811	808	2.40
37	A"	744	741	1.84
38	A"	614	612	26.31
39	A"	372	371	0.05
40	A"	281	280	0.02
41	A"	128	128	0.23
42	A"	71	70	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-2.068	1.264	0.000
C2	-1.231	0.556	0.000
H3	0.017	2.221	0.000
C4	0.000	1.125	0.000
H5	1.404	-0.570	0.000
C6	1.329	0.517	0.000
H7	3.450	0.758	0.000
H8	2.458	2.330	0.000
C9	2.471	1.237	0.000
H10	-2.388	-0.994	0.872
H11	-2.388	-0.994	-0.872
C12	-1.716	-0.881	0.000
H13	-1.246	-3.005	0.000
H14	-0.063	-2.030	-0.891
H15	-0.063	-2.030	0.891
C16	-0.706	-2.046	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0959	2.2946	2.0730	3.9268	3.4788	5.5418	4.6505	4.5399	2.4409	2.4409	2.1732	4.3467	3.9576	3.9576	3.5789
C2	1.0959		2.0805	1.3561	2.8660	2.5610	4.6860	4.0936	3.7649	2.1213	2.1213	1.5165	3.5609	2.9745	2.9745	2.6547
H3	2.2946	2.0805		1.0961	3.1159	2.1503	3.7316	2.4436	2.6440	4.1079	4.1079	3.5526	5.3757	4.3439	4.3439	4.3276
C4	2.0730	1.3561	1.0961		2.2005	1.4616	3.4698	2.7378	2.4741	3.3088	3.3088	2.6391	4.3132	3.2788	3.2788	3.2485
H5	3.9268	2.8660	3.1159	2.2005		1.0893	2.4392	3.0847	2.0985	3.9139	3.9139	3.1355	3.5993	2.2541	2.2541	2.5761
C6	3.4788	2.5610	2.1503	1.4616	1.0893		2.1346	2.1352	1.3502	4.1060	4.1060	3.3507	4.3631	3.0369	3.0369	3.2735
H7	5.5418	4.6860	3.7316	3.4698	2.4392	2.1346		1.8581	1.0898	6.1573	6.1573	5.4199	6.0182	4.5734	4.5734	5.0145
H8	4.6505	4.0936	2.4436	2.7378	3.0847	2.1352	1.8581		1.0923	5.9404	5.9404	5.2658	6.4944	5.1147	5.1147	5.4003
C9	4.5399	3.7649	2.6440	2.4741	2.0985	1.3502	1.0898	1.0923		5.4174	5.4174	4.6924	5.6405	4.2303	4.2303	4.5696
H10	2.4409	2.1213	4.1079	3.3088	3.9139	4.1060	6.1573	5.9404	5.4174		1.7434	1.1064	2.4710	3.0956	2.5449	2.1663
H11	2.4409	2.1213	4.1079	3.3088	3.9139	4.1060	6.1573	5.9404	5.4174	1.7434		1.1064	2.4710	2.5449	3.0956	2.1663
C12	2.1732	1.5165	3.5526	2.6391	3.1355	3.3507	5.4199	5.2658	4.6924	1.1064	1.1064		2.1751	2.2012	2.2012	1.5416
H13	4.3467	3.5609	5.3757	4.3132	3.5993	4.3631	6.0182	6.4944	5.6405	2.4710	2.4710	2.1751		1.7727	1.7727	1.1000
H14	3.9576	2.9745	4.3439	3.2788	2.2541	3.0369	4.5734	5.1147	4.2303	3.0956	2.5449	2.2012	1.7727		1.7817	1.0989
H15	3.9576	2.9745	4.3439	3.2788	2.2541	3.0369	4.5734	5.1147	4.2303	2.5449	3.0956	2.2012	1.7727	1.7817		1.0989
C16	3.5789	2.6547	4.3276	3.2485	2.5761	3.2735	5.0145	5.4003	4.5696	2.1663	2.1663	1.5416	1.1000	1.0989	1.0989

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.025	H1	C2	C12	111.568
C2	C4	H3	115.674	C2	C4	C6	130.667
C2	C12	H10	106.910	C2	C12	H11	106.910
C2	C12	C16	120.479	H3	C4	C6	113.659
C4	C2	C12	133.407	C4	C6	H5	118.497
C4	C6	C9	123.208	H5	C6	C9	118.295
C6	C9	H7	121.692	C6	C9	H8	121.548
H7	C9	H8	116.761	H10	C12	H11	103.978
H10	C12	C16	108.679	H11	C12	C16	108.679
C12	C16	H13	109.728	C12	C16	H14	111.855
C12	C16	H15	111.855	H13	C16	H14	107.444
H13	C16	H15	107.444	H14	C16	H15	108.320

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)

using model chemistry: BLYP/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	H	0.090
2	C	-0.120
3	H	0.078
4	C	-0.094
5	H	0.090
6	C	-0.093
7	H	0.097
8	H	0.091
9	C	-0.195
10	H	0.114
11	H	0.114
12	C	-0.188
13	H	0.103
14	H	0.113
15	H	0.113
16	C	-0.313

	x	y	z	Total
	-0.582	-0.495	0.000	0.764
CHELPG
AIM
ESP

	x	y	z
x	16.273	2.806	0.000
y	2.806	11.262	0.000
z	0.000	0.000	6.378

<r²>	223.508
(<r²>)^1/2	14.950

All results from a given calculation for C6H10 (1,3-Hexadiene, (Z)-)

using model chemistry: BLYP/6-311G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (Z)-)