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	-234.434973
Energy at 298.15K	-234.444809
HF Energy	-234.434973
Nuclear repulsion energy	212.155506

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3274	3274	7.74
2	A	3187	3187	0.58
3	A	3167	3167	31.96
4	A	3128	3128	21.34
5	A	3052	3052	8.24
6	A	1755	1755	4.73
7	A	1531	1531	2.09
8	A	1492	1492	3.55
9	A	1401	1401	0.91
10	A	1351	1351	1.08
11	A	1276	1276	0.50
12	A	1125	1125	0.07
13	A	1070	1070	2.80
14	A	1061	1061	3.25
15	A	1013	1013	28.62
16	A	969	969	1.43
17	A	814	814	0.51
18	A	653	653	8.13
19	A	424	424	0.01
20	A	361	361	0.17
21	A	90	90	0.01
22	A	68	68	0.02
23	B	3274	3274	29.12
24	B	3187	3187	4.43
25	B	3167	3167	15.25
26	B	3110	3110	5.37
27	B	3058	3058	38.27
28	B	1758	1758	12.79
29	B	1543	1543	11.29
30	B	1495	1495	0.38
31	B	1358	1358	1.08
32	B	1339	1339	0.04
33	B	1322	1322	0.01
34	B	1214	1214	3.07
35	B	1066	1066	10.54
36	B	1013	1013	89.53
37	B	994	994	13.61
38	B	956	956	0.57
39	B	684	684	22.81
40	B	448	448	1.19
41	B	221	221	0.16
42	B	115	115	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	-0.426	0.644	-0.306
C2	0.426	-0.644	-0.306
C3	0.426	1.883	-0.339
C4	-0.426	-1.883	-0.339
C5	0.436	2.823	0.607
C6	-0.436	-2.823	0.607
H7	-1.091	0.625	-1.181
H8	-1.068	0.653	0.582
H9	1.091	-0.625	-1.181
H10	1.068	-0.653	0.582
H11	1.083	1.982	-1.203
H12	-1.083	-1.982	-1.203
H13	1.078	3.694	0.545
H14	-0.205	2.752	1.482
H15	-1.078	-3.694	0.545
H16	0.205	-2.752	1.482

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5446	1.5035	2.5278	2.5145	3.5856	1.0993	1.0960	2.1624	2.1684	2.2070	2.8521	3.5054	2.7723	4.4694	3.8894
C2	1.5446		2.5278	1.5035	3.5856	2.5145	2.1624	2.1684	1.0993	1.0960	2.8521	2.2070	4.4694	3.8894	3.5054	2.7723
C3	1.5035	2.5278		3.8614	1.3335	4.8770	2.1431	2.1430	2.7278	2.7734	1.0903	4.2383	2.1184	2.1133	5.8440	4.9847
C4	2.5278	1.5035	3.8614		4.8770	1.3335	2.7278	2.7734	2.1431	2.1430	4.2383	1.0903	5.8440	4.9847	2.1184	2.1133
C5	2.5145	3.5856	1.3335	4.8770		5.7128	3.2189	2.6403	3.9386	3.5327	2.0982	5.3546	1.0841	1.0863	6.6912	5.6478
C6	3.5856	2.5145	4.8770	1.3335	5.7128		3.9386	3.5327	3.2189	2.6403	5.3546	2.0982	6.6912	5.6478	1.0841	1.0863
H7	1.0993	2.1624	2.1431	2.7278	3.2189	3.9386		1.7638	2.5141	3.0660	2.5632	2.6067	4.1360	3.5213	4.6513	4.4910
H8	1.0960	2.1684	2.1430	2.7734	2.6403	3.5327	1.7638		3.0660	2.5027	3.0952	3.1826	3.7224	2.4412	4.3474	3.7442
H9	2.1624	1.0993	2.7278	2.1431	3.9386	3.2189	2.5141	3.0660		1.7638	2.6067	2.5632	4.6513	4.4910	4.1360	3.5213
H10	2.1684	1.0960	2.7734	2.1430	3.5327	2.6403	3.0660	2.5027	1.7638		3.1826	3.0952	4.3474	3.7442	3.7224	2.4412
H11	2.2070	2.8521	1.0903	4.2383	2.0982	5.3546	2.5632	3.0952	2.6067	3.1826		4.5175	2.4470	3.0753	6.3204	5.5125
H12	2.8521	2.2070	4.2383	1.0903	5.3546	2.0982	2.6067	3.1826	2.5632	3.0952	4.5175		6.3204	5.5125	2.4470	3.0753
H13	3.5054	4.4694	2.1184	5.8440	1.0841	6.6912	4.1360	3.7224	4.6513	4.3474	2.4470	6.3204		1.8466	7.6970	6.5724
H14	2.7723	3.8894	2.1133	4.9847	1.0863	5.6478	3.5213	2.4412	4.4910	3.7442	3.0753	5.5125	1.8466		6.5724	5.5191
H15	4.4694	3.5054	5.8440	2.1184	6.6912	1.0841	4.6513	4.3474	4.1360	3.7224	6.3204	2.4470	7.6970	6.5724		1.8466
H16	3.8894	2.7723	4.9847	2.1133	5.6478	1.0863	4.4910	3.7442	3.5213	2.4412	5.5125	3.0753	6.5724	5.5191	1.8466

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.044	C1	C2	H9	108.576
C1	C2	H10	109.221	C1	C3	C5	124.718
C1	C3	H11	115.695	C2	C1	C3	112.044
C2	C1	H7	108.576	C2	C1	H8	109.221
C2	C4	C6	124.718	C2	C4	H12	115.695
C3	C1	H7	109.874	C3	C1	H8	110.063
C3	C5	H13	122.043	C3	C5	H14	121.357
C4	C2	H9	109.874	C4	C2	H10	110.063
C4	C6	H15	122.043	C4	C6	H16	121.357
C5	C3	H11	119.577	C6	C4	H12	119.577
H7	C1	H8	106.917	H9	C2	H10	106.917
H13	C5	H14	116.600	H15	C6	H16	116.600

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

using model chemistry: M06-2X/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	-0.333
2	C	-0.333
3	C	-0.080
4	C	-0.080
5	C	-0.331
6	C	-0.331
7	H	0.156
8	H	0.157
9	H	0.156
10	H	0.157
11	H	0.144
12	H	0.144
13	H	0.145
14	H	0.142
15	H	0.145
16	H	0.142

	x	y	z	Total
	0.000	0.000	-0.226	0.226
CHELPG
AIM
ESP

	x	y	z
x	6.576	1.645	0.000
y	1.645	11.752	0.000
z	0.000	0.000	8.737

<r²>	253.379
(<r²>)^1/2	15.918

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

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

States and conformations

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