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	-234.550982
Energy at 298.15K	-234.560654
HF Energy	-234.550982
Nuclear repulsion energy	212.669042

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3165	3124	17.48
2	A'	3089	3049	24.79
3	A'	3079	3039	5.40
4	A'	3068	3028	14.88
5	A'	3058	3018	19.00
6	A'	3045	3006	38.54
7	A'	2975	2937	26.28
8	A'	2933	2895	37.93
9	A'	1661	1639	28.45
10	A'	1619	1598	8.88
11	A'	1480	1461	4.78
12	A'	1440	1421	8.42
13	A'	1425	1407	2.95
14	A'	1382	1365	4.10
15	A'	1346	1329	15.40
16	A'	1315	1297	5.07
17	A'	1293	1276	0.11
18	A'	1267	1251	0.16
19	A'	1179	1164	3.82
20	A'	1069	1055	4.13
21	A'	1022	1009	4.49
22	A'	938	926	0.78
23	A'	870	859	3.89
24	A'	560	553	3.27
25	A'	465	459	0.45
26	A'	306	302	0.66
27	A'	147	145	0.70
28	A"	3041	3001	33.74
29	A"	2947	2909	16.58
30	A"	1472	1453	7.15
31	A"	1260	1243	0.26
32	A"	1074	1060	1.13
33	A"	1020	1006	43.55
34	A"	954	942	6.94
35	A"	889	877	35.36
36	A"	852	841	2.74
37	A"	748	738	7.11
38	A"	621	613	1.69
39	A"	295	291	1.39
40	A"	231	228	0.21
41	A"	151	149	1.41
42	A"	106	105	0.38

Atom	x (Å)	y (Å)	z (Å)
H1	-0.056	3.973	0.000
H2	1.424	2.859	0.000
C3	0.341	2.962	0.000
H4	-1.545	2.031	0.000
C5	-0.464	1.887	0.000
H6	1.080	0.368	0.000
C7	0.000	0.512	0.000
H8	-1.897	-0.370	0.000
C9	-0.821	-0.554	0.000
H10	-0.883	-2.487	0.871
H11	-0.883	-2.487	-0.871
C12	-0.418	-2.000	0.000
H13	1.277	-3.356	0.000
H14	1.570	-1.852	-0.885
H15	1.570	-1.852	0.885
C16	1.086	-2.278	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8524	1.0856	2.4463	2.1255	3.7795	3.4612	4.7166	4.5907	6.5702	6.5702	5.9831	7.4485	6.1118	6.1118	6.3542
H2	1.8524		1.0879	3.0821	2.1234	2.5146	2.7452	4.6318	4.0848	5.8872	5.8872	5.1959	6.2163	4.7957	4.7957	5.1482
C3	1.0856	1.0879		2.1032	1.3434	2.6976	2.4740	4.0140	3.7031	5.6525	5.6525	5.0196	6.3868	5.0469	5.0469	5.2930
H4	2.4463	3.0821	2.1032		1.0910	3.1077	2.1671	2.4271	2.6850	4.6487	4.6487	4.1856	6.0814	5.0564	5.0564	5.0490
C5	2.1255	2.1234	1.3434	1.0910		2.1654	1.4508	2.6732	2.4665	4.4789	4.4789	3.8864	5.5235	4.3469	4.3469	4.4435
H6	3.7795	2.5146	2.6976	3.1077	2.1654		1.0895	3.0669	2.1123	3.5725	3.5725	2.8016	3.7287	2.4396	2.4396	2.6460
C7	3.4612	2.7452	2.4740	2.1671	1.4508	1.0895		2.0919	1.3451	3.2452	3.2452	2.5460	4.0728	2.9725	2.9725	2.9938
H8	4.7166	4.6318	4.0140	2.4271	2.6732	3.0669	2.0919		1.0920	2.5033	2.5033	2.2006	4.3573	3.8727	3.8727	3.5407
C9	4.5907	4.0848	3.7031	2.6850	2.4665	2.1123	1.3451	1.0920		2.1209	2.1209	1.5006	3.4997	2.8604	2.8604	2.5703
H10	6.5702	5.8872	5.6525	4.6487	4.4789	3.5725	3.2452	2.5033	2.1209		1.7417	1.1011	2.4859	3.0829	2.5340	2.1632
H11	6.5702	5.8872	5.6525	4.6487	4.4789	3.5725	3.2452	2.5033	2.1209	1.7417		1.1011	2.4859	2.5340	3.0829	2.1632
C12	5.9831	5.1959	5.0196	4.1856	3.8864	2.8016	2.5460	2.2006	1.5006	1.1011	1.1011		2.1705	2.1809	2.1809	1.5292
H13	7.4485	6.2163	6.3868	6.0814	5.5235	3.7287	4.0728	4.3573	3.4997	2.4859	2.4859	2.1705		1.7691	1.7691	1.0943
H14	6.1118	4.7957	5.0469	5.0564	4.3469	2.4396	2.9725	3.8727	2.8604	3.0829	2.5340	2.1809	1.7691		1.7704	1.0951
H15	6.1118	4.7957	5.0469	5.0564	4.3469	2.4396	2.9725	3.8727	2.8604	2.5340	3.0829	2.1809	1.7691	1.7704		1.0951
C16	6.3542	5.1482	5.2930	5.0490	4.4435	2.6460	2.9938	3.5407	2.5703	2.1632	2.1632	1.5292	1.0943	1.0951	1.0951

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	116.874	H1	C3	C5	121.749
H2	C3	C5	121.376	C3	C5	H4	119.230
C3	C5	C7	124.461	H4	C5	C7	116.309
C5	C7	H6	116.218	C5	C7	C9	123.659
H6	C7	C9	120.123	C7	C9	H8	117.774
C7	C9	C12	126.928	H8	C9	C12	115.298
C9	C12	H10	108.187	C9	C12	H11	108.187
C9	C12	C16	116.241	H10	C12	H11	104.559
H10	C12	C16	109.510	H11	C12	C16	109.510
C12	C16	H13	110.646	C12	C16	H14	111.328
C12	C16	H15	111.328	H13	C16	H14	107.750
H13	C16	H15	107.750	H14	C16	H15	107.879

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: B97D3/6-311+G(3df,2p)

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	H	0.122
2	H	0.109
3	C	-0.543
4	H	0.090
5	C	0.106
6	H	0.094
7	C	0.249
8	H	0.094
9	C	-0.270
10	H	0.121
11	H	0.121
12	C	-0.146
13	H	0.116
14	H	0.140
15	H	0.140
16	C	-0.541

	x	y	z	Total
	-0.147	-0.866	0.000	0.878
CHELPG
AIM
ESP

	x	y	z
x	11.108	1.620	0.000
y	1.620	18.662	0.000
z	0.000	0.000	8.440

<r²>	250.011
(<r²>)^1/2	15.812

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)