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	-234.611260
Energy at 298.15K	-234.621026
HF Energy	-234.611260
Nuclear repulsion energy	212.783144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3241	3101	7.72
2	A	3155	3018	0.07
3	A	3143	3007	41.14
4	A	3102	2967	21.64
5	A	3030	2899	7.97
6	A	1728	1654	6.52
7	A	1481	1417	3.76
8	A	1450	1387	3.35
9	A	1369	1309	0.18
10	A	1324	1267	1.04
11	A	1247	1193	0.06
12	A	1097	1049	0.01
13	A	1051	1006	1.57
14	A	1037	992	9.10
15	A	958	917	5.81
16	A	947	906	15.53
17	A	786	752	0.44
18	A	640	612	8.49
19	A	415	397	0.00
20	A	350	335	0.12
21	A	97	93	0.03
22	A	75	72	0.03
23	B	3241	3101	26.51
24	B	3155	3018	9.06
25	B	3142	3006	12.90
26	B	3084	2950	6.73
27	B	3034	2903	38.82
28	B	1732	1657	20.75
29	B	1494	1429	10.77
30	B	1452	1389	0.40
31	B	1331	1273	0.90
32	B	1313	1257	0.14
33	B	1271	1216	1.31
34	B	1183	1132	2.79
35	B	1040	995	23.44
36	B	966	924	4.78
37	B	950	909	71.19
38	B	941	900	1.68
39	B	668	639	22.25
40	B	437	418	1.76
41	B	216	207	0.21
42	B	116	111	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	-0.420	0.643	-0.297
C2	0.420	-0.643	-0.297
C3	0.420	1.879	-0.335
C4	-0.420	-1.879	-0.335
C5	0.433	2.824	0.597
C6	-0.433	-2.824	0.597
H7	-1.083	0.628	-1.172
H8	-1.066	0.657	0.586
H9	1.083	-0.628	-1.172
H10	1.066	-0.657	0.586
H11	1.073	1.984	-1.201
H12	-1.073	-1.984	-1.201
H13	1.071	3.696	0.515
H14	-0.199	2.758	1.477
H15	-1.071	-3.696	0.515
H16	0.199	-2.758	1.477

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5369	1.4956	2.5229	2.5066	3.5804	1.0974	1.0936	2.1543	2.1631	2.2016	2.8544	3.4934	2.7693	4.4624	3.8858
C2	1.5369		2.5229	1.4956	3.5804	2.5066	2.1543	2.1631	1.0974	1.0936	2.8544	2.2016	4.4624	3.8858	3.4934	2.7693
C3	1.4956	2.5229		3.8516	1.3273	4.8701	2.1272	2.1338	2.7248	2.7744	1.0891	4.2319	2.1088	2.1074	5.8339	4.9840
C4	2.5229	1.4956	3.8516		4.8701	1.3273	2.7248	2.7744	2.1272	2.1338	4.2319	1.0891	5.8339	4.9840	2.1088	2.1074
C5	2.5066	3.5804	1.3273	4.8701		5.7136	3.2014	2.6352	3.9326	3.5376	2.0849	5.3499	1.0836	1.0856	6.6918	5.6556
C6	3.5804	2.5066	4.8701	1.3273	5.7136		3.9326	3.5376	3.2014	2.6352	5.3499	2.0849	6.6918	5.6556	1.0836	1.0856
H7	1.0974	2.1543	2.1272	2.7248	3.2014	3.9326		1.7579	2.5032	3.0589	2.5471	2.6126	4.1105	3.5123	4.6416	4.4860
H8	1.0936	2.1631	2.1338	2.7744	2.6352	3.5376	1.7579		3.0589	2.5043	3.0872	3.1888	3.7161	2.4417	4.3537	3.7490
H9	2.1543	1.0974	2.7248	2.1272	3.9326	3.2014	2.5032	3.0589		1.7579	2.6126	2.5471	4.6416	4.4860	4.1105	3.5123
H10	2.1631	1.0936	2.7744	2.1338	3.5376	2.6352	3.0589	2.5043	1.7579		3.1888	3.0872	4.3537	3.7490	3.7161	2.4417
H11	2.2016	2.8544	1.0891	4.2319	2.0849	5.3499	2.5471	3.0872	2.6126	3.1888		4.5119	2.4238	3.0641	6.3096	5.5162
H12	2.8544	2.2016	4.2319	1.0891	5.3499	2.0849	2.6126	3.1888	2.5471	3.0872	4.5119		6.3096	5.5162	2.4238	3.0641
H13	3.4934	4.4624	2.1088	5.8339	1.0836	6.6918	4.1105	3.7161	4.6416	4.3537	2.4238	6.3096		1.8487	7.6965	6.5837
H14	2.7693	3.8858	2.1074	4.9840	1.0856	5.6556	3.5123	2.4417	4.4860	3.7490	3.0641	5.5162	1.8487		6.5837	5.5303
H15	4.4624	3.4934	5.8339	2.1088	6.6918	1.0836	4.6416	4.3537	4.1105	3.7161	6.3096	2.4238	7.6965	6.5837		1.8487
H16	3.8858	2.7693	4.9840	2.1074	5.6556	1.0856	4.4860	3.7490	3.5123	2.4417	5.5162	3.0641	6.5837	5.5303	1.8487

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.591	C1	C2	H9	108.575
C1	C2	H10	109.474	C1	C3	C5	125.133
C1	C3	H11	115.920	C2	C1	C3	112.591
C2	C1	H7	108.575	C2	C1	H8	109.474
C2	C4	C6	125.133	C2	C4	H12	115.920
C3	C1	H7	109.284	C3	C1	H8	110.025
C3	C5	H13	121.691	C3	C5	H14	121.391
C4	C2	H9	109.284	C4	C2	H10	110.025
C4	C6	H15	121.691	C4	C6	H16	121.391
C5	C3	H11	118.943	C6	C4	H12	118.943
H7	C1	H8	106.707	H9	C2	H10	106.707
H13	C5	H14	116.918	H15	C6	H16	116.918

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

using model chemistry: mPW1PW91/6-311G**

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	C	-0.239
2	C	-0.239
3	C	-0.156
4	C	-0.156
5	C	-0.217
6	C	-0.217
7	H	0.137
8	H	0.133
9	H	0.137
10	H	0.133
11	H	0.109
12	H	0.109
13	H	0.119
14	H	0.112
15	H	0.119
16	H	0.112

	x	y	z	Total
	0.000	0.000	-0.255	0.255
CHELPG
AIM
ESP

	x	y	z
x	7.648	1.424	0.000
y	1.424	13.290	0.000
z	0.000	0.000	9.457

<r²>	252.838
(<r²>)^1/2	15.901

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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