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	-234.311389
Energy at 298.15K	-234.321021
HF Energy	-234.056378
Nuclear repulsion energy	214.159141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3280	3113	18.83
2	A	3199	3037	7.80
3	A	3178	3017	26.32
4	A	3175	3014	56.91
5	A	3169	3008	0.84
6	A	3151	2991	8.32
7	A	3122	2963	24.18
8	A	3073	2917	19.26
9	A	3066	2911	31.85
10	A	3039	2885	31.49
11	A	1763	1674	0.96
12	A	1732	1644	11.03
13	A	1544	1466	7.80
14	A	1531	1453	5.24
15	A	1520	1443	7.41
16	A	1481	1406	2.03
17	A	1461	1387	2.45
18	A	1402	1331	1.36
19	A	1361	1292	2.32
20	A	1350	1282	3.24
21	A	1345	1277	2.33
22	A	1250	1186	1.12
23	A	1159	1100	3.74
24	A	1132	1075	5.91
25	A	1092	1037	0.39
26	A	1067	1013	4.17
27	A	1046	993	9.86
28	A	1020	968	27.09
29	A	984	934	8.50
30	A	940	893	25.07
31	A	936	888	6.75
32	A	908	862	2.12
33	A	785	745	0.19
34	A	604	574	3.84
35	A	551	523	6.03
36	A	470	446	0.22
37	A	320	304	0.32
38	A	284	269	1.48
39	A	211	200	1.02
40	A	158	150	0.51
41	A	130	124	0.04
42	A	76	72	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	2.695	0.480	-0.012
H2	2.939	1.164	-0.831
H3	2.539	1.070	0.892
H4	3.552	-0.180	0.143
C5	1.489	-0.296	-0.328
H6	1.495	-0.905	-1.170
C7	0.386	-0.244	0.429
H8	0.385	0.363	1.272
C9	-0.822	-1.017	0.114
H10	-0.630	-1.617	-0.779
H11	-1.028	-1.701	0.946
C12	-2.033	-0.198	-0.123
H13	-2.916	-0.701	-0.345
C14	-2.072	1.138	-0.079
H15	-2.967	1.635	-0.261
H16	-1.225	1.699	0.129

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0939	1.0906	1.0926	1.4690	2.1681	2.4602	2.6458	3.8249	4.0057	4.4205	4.7786	5.7436	4.8135	5.7845	4.1082
H2	1.0939		1.7710	1.7694	2.1179	2.5452	3.1757	3.4034	4.4488	4.5245	5.2058	5.2037	6.1632	5.0673	5.9521	4.3065
H3	1.0906	1.7710		1.7746	2.1114	3.0402	2.5648	2.2988	4.0322	4.4786	4.5173	4.8528	5.8670	4.7132	5.6541	3.8922
H4	1.0926	1.7694	1.7746		2.1187	2.5454	3.1790	3.4055	4.4530	4.5166	4.8921	5.5915	6.5065	5.7808	6.7789	5.1334
C5	1.4690	2.1179	2.1114	2.1187		1.0391	1.3387	2.0528	2.4610	2.5375	3.1519	3.5300	4.4234	3.8478	4.8573	3.3999
H6	2.1681	2.5452	3.0402	2.5454	1.0391		2.0549	2.9672	2.6517	2.2750	3.3884	3.7478	4.4919	4.2536	5.2144	3.9836
C7	2.4602	3.1757	2.5648	3.1790	1.3387	2.0549		1.0393	1.4681	2.0919	2.0950	2.4822	3.4218	2.8660	3.9053	2.5425
H8	2.6458	3.4034	2.2988	3.4055	2.0528	2.9672	1.0393		2.1685	3.0265	2.5225	2.8480	3.8264	2.9092	3.8990	2.3840
C9	3.8249	4.4488	4.0322	4.4530	2.4610	2.6517	1.4681	2.1685		1.0934	1.0964	1.4815	2.1667	2.4995	3.4315	2.7462
H10	4.0057	4.5245	4.4786	4.5166	2.5375	2.2750	2.0919	3.0265	1.0934		1.7731	2.1010	2.5007	3.1885	4.0384	3.4899
H11	4.4205	5.2058	4.5173	4.8921	3.1519	3.3884	2.0950	2.5225	1.0964	1.7731		2.1003	2.4959	3.1938	4.0422	3.5022
C12	4.7786	5.2037	4.8528	5.5915	3.5300	3.7478	2.4822	2.8480	1.4815	2.1010	2.1003		1.0392	1.3381	2.0617	2.0779
H13	5.7436	6.1632	5.8670	6.5065	4.4234	4.4919	3.4218	3.8264	2.1667	2.5007	2.4959	1.0392		2.0408	2.3376	2.9736
C14	4.8135	5.0673	4.7132	5.7808	3.8478	4.2536	2.8660	2.9092	2.4995	3.1885	3.1938	1.3381	2.0408		1.0393	1.0369
H15	5.7845	5.9521	5.6541	6.7789	4.8573	5.2144	3.9053	3.8990	3.4315	4.0384	4.0422	2.0617	2.3376	1.0393		1.7862
H16	4.1082	4.3065	3.8922	5.1334	3.3999	3.9836	2.5425	2.3840	2.7462	3.4899	3.5022	2.0779	2.9736	1.0369	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	118.639	C1	C5	C7	122.310
H2	C1	H3	108.327	H2	C1	H4	108.049
H2	C1	C5	110.608	H3	C1	H4	108.750
H3	C1	C5	110.278	H4	C1	C5	110.752
C5	C7	H8	118.824	C5	C7	C9	122.448
H6	C5	C7	119.051	C7	C9	H10	108.620
C7	C9	H11	108.689	C7	C9	C12	114.603
H8	C7	C9	118.728	C9	C12	H13	117.462
C9	C12	C14	124.793	H10	C9	H11	108.136
H10	C9	C12	108.421	H11	C9	C12	108.199
C12	C14	H15	119.748	C12	C14	H16	121.547
H13	C12	C14	117.745	H15	C14	H16	118.704

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)

using model chemistry: B2PLYP/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	-0.500
2	H	0.162
3	H	0.161
4	H	0.161
5	C	-0.122
6	H	0.143
7	C	-0.123
8	H	0.147
9	C	-0.354
10	H	0.165
11	H	0.160
12	C	-0.097
13	H	0.146
14	C	-0.359
15	H	0.152
16	H	0.159

	x	y	z
x	11.662	0.349	-0.810
y	0.349	9.036	0.267
z	-0.810	0.267	6.686

<r²>	234.279
(<r²>)^1/2	15.306

All results from a given calculation for C6H10 (1,4-Hexadiene, (E)-)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₆H₁₀ (1,4-Hexadiene, (E)-)