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	-234.626913
Energy at 298.15K	-234.636625
HF Energy	-234.626913
Nuclear repulsion energy	211.716735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3233	3106	9.71
2	A	3149	3026	1.72
3	A	3132	3009	41.78
4	A	3086	2965	25.34
5	A	3011	2893	11.33
6	A	1728	1660	4.70
7	A	1493	1434	2.30
8	A	1462	1405	1.57
9	A	1373	1319	0.49
10	A	1330	1278	1.24
11	A	1246	1197	0.15
12	A	1093	1051	0.03
13	A	1036	996	3.33
14	A	1027	986	5.04
15	A	954	917	0.63
16	A	941	904	15.35
17	A	788	757	0.41
18	A	634	609	5.84
19	A	416	399	0.00
20	A	348	335	0.06
21	A	98	94	0.03
22	A	74	71	0.02
23	B	3233	3106	31.65
24	B	3149	3026	9.58
25	B	3131	3009	16.08
26	B	3070	2949	8.45
27	B	3014	2896	41.81
28	B	1731	1663	14.25
29	B	1507	1448	4.81
30	B	1465	1408	0.11
31	B	1336	1283	0.57
32	B	1315	1263	0.22
33	B	1277	1227	5.77
34	B	1183	1137	1.88
35	B	1038	997	16.91
36	B	966	928	4.24
37	B	942	905	55.91
38	B	936	899	0.23
39	B	663	637	15.48
40	B	437	420	2.05
41	B	217	208	0.19
42	B	113	108	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	-0.422	0.648	-0.292
C2	0.422	-0.648	-0.292
C3	0.422	1.892	-0.337
C4	-0.422	-1.892	-0.337
C5	0.439	2.845	0.594
C6	-0.439	-2.845	0.594
H7	-1.090	0.628	-1.165
H8	-1.067	0.664	0.595
H9	1.090	-0.628	-1.165
H10	1.067	-0.664	0.595
H11	1.072	1.991	-1.208
H12	-1.072	-1.991	-1.208
H13	1.077	3.720	0.506
H14	-0.189	2.787	1.480
H15	-1.077	-3.720	0.506
H16	0.189	-2.787	1.480

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
C1		1.5471	1.5037	2.5402	2.5204	3.6037	1.1002	1.0960	2.1634	2.1733	2.2086	2.8689	3.5097	2.7869	4.4883	3.9130
C2	1.5471		2.5402	1.5037	3.6037	2.5204	2.1634	2.1733	1.1002	1.0960	2.8689	2.2086	4.4883	3.9130	3.5097	2.7869
C3	1.5037	2.5402		3.8763	1.3328	4.9035	2.1376	2.1432	2.7353	2.7952	1.0914	4.2509	2.1171	2.1160	5.8691	5.0245
C4	2.5402	1.5037	3.8763		4.9035	1.3328	2.7353	2.7952	2.1376	2.1432	4.2509	1.0914	5.8691	5.0245	2.1171	2.1160
C5	2.5204	3.6037	1.3328	4.9035		5.7573	3.2170	2.6506	3.9475	3.5642	2.0922	5.3781	1.0860	1.0876	6.7381	5.7066
C6	3.6037	2.5204	4.9035	1.3328	5.7573		3.9475	3.5642	3.2170	2.6506	5.3781	2.0922	6.7381	5.7066	1.0860	1.0876
H7	1.1002	2.1634	2.1376	2.7353	3.2170	3.9475		1.7609	2.5164	3.0691	2.5566	2.6201	4.1289	3.5314	4.6584	4.5053
H8	1.0960	2.1733	2.1432	2.7952	2.6506	3.5642	1.7609		3.0691	2.5123	3.0966	3.2095	3.7338	2.4621	4.3844	3.7770
H9	2.1634	1.1002	2.7353	2.1376	3.9475	3.2170	2.5164	3.0691		1.7609	2.6201	2.5566	4.6584	4.5053	4.1289	3.5314
H10	2.1733	1.0960	2.7952	2.1432	3.5642	2.6506	3.0691	2.5123	1.7609		3.2095	3.0966	4.3844	3.7770	3.7338	2.4621
H11	2.2086	2.8689	1.0914	4.2509	2.0922	5.3781	2.5566	3.0966	2.6201	3.2095		4.5235	2.4345	3.0741	6.3384	5.5533
H12	2.8689	2.2086	4.2509	1.0914	5.3781	2.0922	2.6201	3.2095	2.5566	3.0966	4.5235		6.3384	5.5533	2.4345	3.0741
H13	3.5097	4.4883	2.1171	5.8691	1.0860	6.7381	4.1289	3.7338	4.6584	4.3844	2.4345	6.3384		1.8494	7.7450	6.6389
H14	2.7869	3.9130	2.1160	5.0245	1.0876	5.7066	3.5314	2.4621	4.5053	3.7770	3.0741	5.5533	1.8494		6.6389	5.5867
H15	4.4883	3.5097	5.8691	2.1171	6.7381	1.0860	4.6584	4.3844	4.1289	3.7338	6.3384	2.4345	7.7450	6.6389		1.8494
H16	3.9130	2.7869	5.0245	2.1160	5.7066	1.0876	4.5053	3.7770	3.5314	2.4621	5.5533	3.0741	6.6389	5.5867	1.8494

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	112.730	C1	C2	H9	108.431
C1	C2	H10	109.432	C1	C3	C5	125.269
C1	C3	H11	115.744	C2	C1	C3	112.730
C2	C1	H7	108.431	C2	C1	H8	109.432
C2	C4	C6	125.269	C2	C4	H12	115.744
C3	C1	H7	109.379	C3	C1	H8	110.063
C3	C5	H13	121.818	C3	C5	H14	121.574
C4	C2	H9	109.379	C4	C2	H10	110.063
C4	C6	H15	121.818	C4	C6	H16	121.574
C5	C3	H11	118.984	C6	C4	H12	118.984
H7	C1	H8	106.608	H9	C2	H10	106.608
H13	C5	H14	116.607	H15	C6	H16	116.607

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

using model chemistry: B3LYPultrafine/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	-0.211
2	C	-0.211
3	C	-0.022
4	C	-0.022
5	C	-0.243
6	C	-0.243
7	H	0.103
8	H	0.104
9	H	0.103
10	H	0.104
11	H	0.081
12	H	0.081
13	H	0.096
14	H	0.092
15	H	0.096
16	H	0.092

	x	y	z	Total
	0.000	0.000	-0.257	0.257
CHELPG
AIM
ESP

	x	y	z
x	6.886	1.705	0.000
y	1.705	12.625	0.000
z	0.000	0.000	8.883

<r²>	255.559
(<r²>)^1/2	15.986

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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