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	-233.352998
Energy at 298.15K	-233.362478
Nuclear repulsion energy	207.648052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3145	3035	0.00
2	A_g	3129	3019	0.00
3	A_g	3111	3002	0.00
4	A_g	3031	2924	0.00
5	A_g	1725	1664	0.00
6	A_g	1559	1504	0.00
7	A_g	1463	1411	0.00
8	A_g	1401	1352	0.00
9	A_g	1364	1316	0.00
10	A_g	1207	1165	0.00
11	A_g	1098	1059	0.00
12	A_g	962	928	0.00
13	A_g	444	428	0.00
14	A_g	340	328	0.00
15	A_u	3070	2962	45.09
16	A_u	1548	1494	17.16
17	A_u	1101	1062	2.89
18	A_u	1040	1004	76.02
19	A_u	782	754	6.84
20	A_u	243	235	1.83
21	A_u	161	156	0.14
22	A_u	103	100	2.00
23	B_g	3070	2962	0.00
24	B_g	1548	1494	0.00
25	B_g	1103	1064	0.00
26	B_g	982	948	0.00
27	B_g	885	854	0.00
28	B_g	340	328	0.00
29	B_g	187	180	0.00
30	B_u	3151	3040	82.20
31	B_u	3135	3025	3.18
32	B_u	3111	3002	16.66
33	B_u	3030	2924	69.66
34	B_u	1698	1638	4.13
35	B_u	1554	1500	21.83
36	B_u	1462	1411	6.83
37	B_u	1380	1332	2.86
38	B_u	1317	1271	1.15
39	B_u	1113	1074	9.51
40	B_u	944	911	24.68
41	B_u	562	542	0.08
42	B_u	142	137	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.115	-2.995	0.000
C2	-1.115	2.995	0.000
C3	0.000	0.729	0.000
C4	0.000	-0.729	0.000
C5	-1.107	1.487	0.000
C6	1.107	-1.487	0.000
H7	0.095	-3.393	0.000
H8	-0.095	3.393	0.000
H9	1.638	-3.385	0.884
H10	1.638	-3.385	-0.884
H11	-1.638	3.385	0.884
H12	-1.638	3.385	-0.884
H13	0.976	1.214	0.000
H14	-0.976	-1.214	0.000
H15	-2.082	1.001	0.000
H16	2.082	-1.001	0.000

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		6.3908	3.8871	2.5250	5.0022	1.5075	1.0948	6.5017	1.0984	1.0984	7.0039	7.0039	4.2106	2.7469	5.1174	2.2156
C2	6.3908		2.5250	3.8871	1.5075	5.0022	6.5017	1.0948	7.0039	7.0039	1.0984	1.0984	2.7469	4.2106	2.2156	5.1174
C3	3.8871	2.5250		1.4583	1.3414	2.4773	4.1237	2.6660	4.5152	4.5152	3.2428	3.2428	1.0901	2.1745	2.0998	2.7073
C4	2.5250	3.8871	1.4583		2.4773	1.3414	2.6660	4.1237	3.2428	3.2428	4.5152	4.5152	2.1745	1.0901	2.7073	2.0998
C5	5.0022	1.5075	1.3414	2.4773		3.7075	5.0264	2.1580	5.6612	5.6612	2.1594	2.1594	2.1010	2.7040	1.0897	4.0448
C6	1.5075	5.0022	2.4773	1.3414	3.7075		2.1580	5.0264	2.1594	2.1594	5.6612	5.6612	2.7040	2.1010	4.0448	1.0897
H7	1.0948	6.5017	4.1237	2.6660	5.0264	2.1580		6.7895	1.7780	1.7780	7.0517	7.0517	4.6907	2.4290	4.9045	3.1096
H8	6.5017	1.0948	2.6660	4.1237	2.1580	5.0264	6.7895		7.0517	7.0517	1.7780	1.7780	2.4290	4.6907	3.1096	4.9045
H9	1.0984	7.0039	4.5152	3.2428	5.6612	2.1594	1.7780	7.0517		1.7670	7.5204	7.7252	4.7289	3.5114	5.8187	2.5803
H10	1.0984	7.0039	4.5152	3.2428	5.6612	2.1594	1.7780	7.0517	1.7670		7.7252	7.5204	4.7289	3.5114	5.8187	2.5803
H11	7.0039	1.0984	3.2428	4.5152	2.1594	5.6612	7.0517	1.7780	7.5204	7.7252		1.7670	3.5114	4.7289	2.5803	5.8187
H12	7.0039	1.0984	3.2428	4.5152	2.1594	5.6612	7.0517	1.7780	7.7252	7.5204	1.7670		3.5114	4.7289	2.5803	5.8187
H13	4.2106	2.7469	1.0901	2.1745	2.1010	2.7040	4.6907	2.4290	4.7289	4.7289	3.5114	3.5114		3.1155	3.0659	2.4756
H14	2.7469	4.2106	2.1745	1.0901	2.7040	2.1010	2.4290	4.6907	3.5114	3.5114	4.7289	4.7289	3.1155		2.4756	3.0659
H15	5.1174	2.2156	2.0998	2.7073	1.0897	4.0448	4.9045	3.1096	5.8187	5.8187	2.5803	2.5803	3.0659	2.4756		4.6207
H16	2.2156	5.1174	2.7073	2.0998	4.0448	1.0897	3.1096	4.9045	2.5803	2.5803	5.8187	5.8187	2.4756	3.0659	4.6207

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C6	C4	124.721	C1	C6	H16	116.169
C2	C5	C3	124.721	C2	C5	H15	116.169
C3	C4	C6	124.407	C3	C4	H14	116.396
C3	C5	H15	119.111	C4	C3	C5	124.407
C4	C3	H13	116.396	C4	C6	H16	119.111
C5	C2	H8	111.051	C5	C2	H11	110.954
C5	C2	H12	110.954	C5	C3	H13	119.197
C6	C1	H7	111.051	C6	C1	H9	110.954
C6	C1	H10	110.954	C6	C4	H14	119.197
H7	C1	H9	108.322	H7	C1	H10	108.322
H8	C2	H11	108.322	H8	C2	H12	108.322
H9	C1	H10	107.095	H11	C2	H12	107.095

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.601	-0.371
2	C	-0.601	-0.376
3	C	-0.181	-0.266
4	C	-0.181	-0.280
5	C	-0.167	-0.002
6	C	-0.167	0.002
7	H	0.196	0.117
8	H	0.196	0.118
9	H	0.202	0.117
10	H	0.202	0.117
11	H	0.202	0.118
12	H	0.202	0.118
13	H	0.173	0.182
14	H	0.173	0.186
15	H	0.177	0.109
16	H	0.177	0.109

	x	y	z
x	10.840	-4.393	0.000
y	-4.393	14.564	0.000
z	0.000	0.000	4.654

<r²>	291.509
(<r²>)^1/2	17.074

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,E)-)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,E)-)