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	-234.503297
Energy at 298.15K	-234.513030
HF Energy	-234.503297
Nuclear repulsion energy	212.405759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3255	3099	5.91
2	A	3167	3016	0.12
3	A	3153	3003	33.51
4	A	3120	2971	20.15
5	A	3048	2902	6.33
6	A	1738	1655	5.56
7	A	1488	1417	3.75
8	A	1452	1382	2.91
9	A	1375	1310	0.07
10	A	1314	1251	1.05
11	A	1247	1187	0.04
12	A	1096	1043	0.23
13	A	1058	1008	2.70
14	A	1034	984	8.18
15	A	970	924	22.65
16	A	945	900	2.79
17	A	786	749	0.11
18	A	641	611	8.35
19	A	414	394	0.06
20	A	354	337	0.12
21	A	95	90	0.03
22	A	67	64	0.05
23	B	3255	3099	21.24
24	B	3167	3016	4.86
25	B	3153	3002	12.83
26	B	3103	2954	4.55
27	B	3054	2908	36.27
28	B	1741	1658	23.41
29	B	1500	1429	9.74
30	B	1452	1383	0.16
31	B	1325	1261	0.65
32	B	1312	1249	0.14
33	B	1271	1211	1.87
34	B	1182	1125	2.15
35	B	1038	989	23.82
36	B	971	924	53.99
37	B	964	918	33.34
38	B	933	888	0.96
39	B	668	636	23.93
40	B	437	416	1.41
41	B	217	207	0.26
42	B	117	112	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.425	0.642	-0.304
C2	0.425	-0.642	-0.304
C3	0.425	1.879	-0.337
C4	-0.425	-1.879	-0.337
C5	0.432	2.822	0.605
C6	-0.432	-2.822	0.605
H7	-1.085	0.626	-1.181
H8	-1.069	0.654	0.583
H9	1.085	-0.626	-1.181
H10	1.069	-0.654	0.583
H11	1.087	1.983	-1.198
H12	-1.087	-1.983	-1.198
H13	1.076	3.692	0.535
H14	-0.213	2.750	1.478
H15	-1.076	-3.692	0.535
H16	0.213	-2.750	1.478

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5390	1.5012	2.5214	2.5121	3.5807	1.0987	1.0959	2.1581	2.1667	2.2100	2.8511	3.5016	2.7685	4.4625	3.8842
C2	1.5390		2.5214	1.5012	3.5807	2.5121	2.1581	2.1667	1.0987	1.0959	2.8511	2.2100	4.4625	3.8842	3.5016	2.7685
C3	1.5012	2.5214		3.8535	1.3322	4.8704	2.1362	2.1398	2.7252	2.7709	1.0912	4.2362	2.1147	2.1114	5.8359	4.9774
C4	2.5214	1.5012	3.8535		4.8704	1.3322	2.7252	2.7709	2.1362	2.1398	4.2362	1.0912	5.8359	4.9774	2.1147	2.1114
C5	2.5121	3.5807	1.3322	4.8704		5.7092	3.2114	2.6369	3.9376	3.5335	2.0932	5.3519	1.0853	1.0875	6.6868	5.6444
C6	3.5807	2.5121	4.8704	1.3322	5.7092		3.9376	3.5335	3.2114	2.6369	5.3519	2.0932	6.6868	5.6444	1.0853	1.0875
H7	1.0987	2.1581	2.1362	2.7252	3.2114	3.9376		1.7643	2.5057	3.0644	2.5616	2.6092	4.1255	3.5136	4.6471	4.4896
H8	1.0959	2.1667	2.1398	2.7709	2.6369	3.5335	1.7643		3.0644	2.5062	3.0962	3.1816	3.7198	2.4353	4.3465	3.7461
H9	2.1581	1.0987	2.7252	2.1362	3.9376	3.2114	2.5057	3.0644		1.7643	2.6092	2.5616	4.6471	4.4896	4.1255	3.5136
H10	2.1667	1.0959	2.7709	2.1398	3.5335	2.6369	3.0644	2.5062	1.7643		3.1816	3.0962	4.3465	3.7461	3.7198	2.4353
H11	2.2100	2.8511	1.0912	4.2362	2.0932	5.3519	2.5616	3.0962	2.6092	3.1816		4.5233	2.4340	3.0720	6.3162	5.5072
H12	2.8511	2.2100	4.2362	1.0912	5.3519	2.0932	2.6092	3.1816	2.5616	3.0962	4.5233		6.3162	5.5072	2.4340	3.0720
H13	3.5016	4.4625	2.1147	5.8359	1.0853	6.6868	4.1255	3.7198	4.6471	4.3465	2.4340	6.3162		1.8539	7.6921	6.5685
H14	2.7685	3.8842	2.1114	4.9774	1.0875	5.6444	3.5136	2.4353	4.4896	3.7461	3.0720	5.5072	1.8539		6.5685	5.5174
H15	4.4625	3.5016	5.8359	2.1147	6.6868	1.0853	4.6471	4.3465	4.1255	3.7198	6.3162	2.4340	7.6921	6.5685		1.8539
H16	3.8842	2.7685	4.9774	2.1114	5.6444	1.0875	4.4896	3.7461	3.5136	2.4353	5.5072	3.0720	6.5685	5.5174	1.8539

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.061	C1	C2	H9	108.649
C1	C2	H10	109.484	C1	C3	C5	124.786
C1	C3	H11	116.063	C2	C1	C3	112.061
C2	C1	H7	108.649	C2	C1	H8	109.484
C2	C4	C6	124.786	C2	C4	H12	116.063
C3	C1	H7	109.523	C3	C1	H8	109.974
C3	C5	H13	121.689	C3	C5	H14	121.187
C4	C2	H9	109.523	C4	C2	H10	109.974
C4	C6	H15	121.689	C4	C6	H16	121.187
C5	C3	H11	119.143	C6	C4	H12	119.143
H7	C1	H8	107.009	H9	C2	H10	107.009
H13	C5	H14	117.123	H15	C6	H16	117.123

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)

using model chemistry: M06-2X/6-31+G**

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	-0.511
2	C	-0.511
3	C	0.141
4	C	0.141
5	C	-0.393
6	C	-0.393
7	H	0.166
8	H	0.162
9	H	0.166
10	H	0.162
11	H	0.142
12	H	0.142
13	H	0.150
14	H	0.144
15	H	0.150
16	H	0.144

	x	y	z	Total
	0.000	0.000	-0.243	0.243
CHELPG
AIM
ESP

	x	y	z
x	8.632	1.090	0.000
y	1.090	13.779	0.000
z	0.000	0.000	10.223

<r²>	253.431
(<r²>)^1/2	15.920

All results from a given calculation for C6H10 (1,5-Hexadiene)

using model chemistry: M06-2X/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₀ (1,5-Hexadiene)