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	-234.274631
Energy at 298.15K	-234.284091
Nuclear repulsion energy	216.011306

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3177	3132	17.54
2	A	3097	3052	7.83
3	A	3092	3048	43.39
4	A	3076	3032	28.41
5	A	3075	3031	21.82
6	A	3063	3019	0.48
7	A	3021	2978	18.68
8	A	2981	2938	23.19
9	A	2971	2928	21.57
10	A	2937	2895	27.51
11	A	1700	1676	2.22
12	A	1681	1657	15.24
13	A	1473	1452	7.27
14	A	1462	1441	5.37
15	A	1445	1425	6.48
16	A	1417	1397	4.38
17	A	1406	1385	7.23
18	A	1377	1358	3.33
19	A	1306	1288	6.36
20	A	1293	1274	0.27
21	A	1267	1248	0.55
22	A	1196	1179	2.36
23	A	1107	1091	2.06
24	A	1065	1050	10.45
25	A	1034	1019	0.15
26	A	1004	989	12.54
27	A	983	969	2.22
28	A	972	959	0.29
29	A	944	931	7.00
30	A	908	895	4.05
31	A	892	879	29.68
32	A	865	852	3.44
33	A	709	699	25.97
34	A	585	576	6.91
35	A	552	544	2.74
36	A	507	499	13.12
37	A	383	378	0.31
38	A	280	276	0.02
39	A	203	200	0.08
40	A	143	141	0.46
41	A	133	131	0.07
42	A	40	40	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	-0.060	-0.763
H2	-3.290	0.434	-0.538
H3	-1.754	0.605	-1.430
H4	-2.570	-0.976	-1.333
C5	-1.586	-0.400	0.500
H6	-2.116	-1.086	1.176
C7	-0.372	0.036	0.891
H8	0.019	-0.334	1.849
C9	0.545	0.980	0.161
H10	0.044	1.424	-0.721
H11	0.771	1.845	0.821
C12	1.862	0.374	-0.279
H13	2.615	1.096	-0.626
C14	2.161	-0.934	-0.281
H15	3.137	-1.296	-0.621
H16	1.438	-1.688	0.048

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1065	1.1016	1.1061	1.5028	2.2043	2.5614	3.5208	3.1901	2.7954	3.9658	4.2375	5.0752	4.5965	5.6023	4.1794
H2	1.1065		1.7844	1.7708	2.1623	2.5742	3.2731	4.1519	3.9365	3.4821	4.5092	5.1587	5.9421	5.6261	6.6561	5.2146
H3	1.1016	1.7844		1.7821	2.1828	3.1280	2.7606	3.8442	2.8211	2.0984	3.6029	3.8016	4.4688	4.3609	5.3093	4.1983
H4	1.1061	1.7708	1.7821		2.1585	2.5520	3.2864	4.1521	3.9705	3.6006	4.8745	4.7514	5.6281	4.8471	5.7602	4.2981
C5	1.5028	2.1623	2.1828	2.1585		1.0992	1.3478	2.0979	2.5620	2.7339	3.2712	3.6189	4.5993	3.8655	4.9366	3.3176
H6	2.2043	2.5742	3.1280	2.5520	1.0992		2.0930	2.3617	3.5190	3.8162	4.1295	4.4803	5.5126	4.5217	5.5561	3.7768
C7	2.5614	3.2731	2.7606	3.2864	1.3478	2.0930		1.0988	1.5057	2.1677	2.1412	2.5447	3.5139	2.9558	4.0469	2.6379
H8	3.5208	4.1519	3.8442	4.1521	2.0979	2.3617	1.0988		2.2029	3.1138	2.5236	2.9024	3.8607	3.0803	4.0924	2.6624
C9	3.1901	3.9365	2.8211	3.9705	2.5620	3.5190	1.5057	2.2029		1.1076	1.1106	1.5151	2.2170	2.5445	3.5373	2.8157
H10	2.7954	3.4821	2.0984	3.6006	2.7339	3.8162	2.1677	3.1138	1.1076		1.7565	2.1459	2.5936	3.1999	4.1204	3.4952
H11	3.9658	4.5092	3.6029	4.8745	3.2712	4.1295	2.1412	2.5236	1.1106	1.7565		2.1361	2.4599	3.2971	4.1883	3.6769
C12	4.2375	5.1587	3.8016	4.7514	3.6189	4.4803	2.5447	2.9024	1.5151	2.1459	2.1361		1.0994	1.3418	2.1288	2.1299
H13	5.0752	5.9421	4.4688	5.6281	4.5993	5.5126	3.5139	3.8607	2.2170	2.5936	2.4599	1.0994		2.1086	2.4488	3.0966
C14	4.5965	5.6261	4.3609	4.8471	3.8655	4.5217	2.9558	3.0803	2.5445	3.1999	3.2971	1.3418	2.1086		1.0946	1.0955
H15	5.6023	6.6561	5.3093	5.7602	4.9366	5.5561	4.0469	4.0924	3.5373	4.1204	4.1883	2.1288	2.4488	1.0946		1.8678
H16	4.1794	5.2146	4.1983	4.2981	3.3176	3.7768	2.6379	2.6624	2.8157	3.4952	3.6769	2.1299	3.0966	1.0955	1.8678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.920	C1	C5	C7	127.853
H2	C1	H3	107.831	H2	C1	H4	106.324
H2	C1	C5	111.018	H3	C1	H4	107.654
H3	C1	C5	112.982	H4	C1	C5	110.736
C5	C7	H8	117.710	C5	C7	C9	127.670
H6	C5	C7	117.226	C7	C9	H10	111.181
C7	C9	H11	108.915	C7	C9	C12	114.788
H8	C7	C9	114.617	C9	C12	H13	115.053
C9	C12	C14	125.795	H10	C9	H11	104.719
H10	C9	C12	108.815	H11	C9	C12	107.892
C12	C14	H15	121.461	C12	C14	H16	121.491
H13	C12	C14	119.152	H15	C14	H16	117.046

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

using model chemistry: PBEPBE/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	-0.533
2	H	0.171
3	H	0.168
4	H	0.172
5	C	-0.103
6	H	0.132
7	C	-0.103
8	H	0.136
9	C	-0.383
10	H	0.167
11	H	0.166
12	C	-0.070
13	H	0.132
14	C	-0.346
15	H	0.144
16	H	0.150

	x	y	z	Total
	-0.394	0.323	-0.141	0.528
CHELPG
AIM
ESP

	x	y	z
x	12.126	0.351	0.250
y	0.351	9.260	-0.302
z	0.250	-0.302	7.148

<r²>	215.181
(<r²>)^1/2	14.669

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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