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	-233.293572
Energy at 298.15K	-233.303095
Nuclear repulsion energy	218.553142

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3179	3131	7.47
2	A	3094	3048	25.10
3	A	3085	3039	12.27
4	A	3076	3030	20.50
5	A	3075	3029	0.62
6	A	3062	3016	3.24
7	A	3033	2988	6.92
8	A	2977	2933	8.19
9	A	2969	2924	19.33
10	A	2942	2897	17.47
11	A	1717	1692	4.26
12	A	1686	1660	22.38
13	A	1422	1401	13.35
14	A	1409	1388	7.17
15	A	1401	1380	12.33
16	A	1377	1356	23.88
17	A	1367	1347	5.38
18	A	1333	1313	4.77
19	A	1281	1262	0.17
20	A	1267	1248	1.51
21	A	1236	1218	0.72
22	A	1164	1146	3.63
23	A	1098	1081	3.10
24	A	1050	1034	11.22
25	A	1009	994	0.92
26	A	989	975	15.77
27	A	975	960	1.64
28	A	964	950	0.35
29	A	948	934	14.06
30	A	919	905	5.93
31	A	896	883	36.93
32	A	868	855	10.05
33	A	707	696	35.25
34	A	586	578	11.26
35	A	554	545	3.99
36	A	508	500	18.92
37	A	386	380	0.38
38	A	291	287	0.03
39	A	208	205	0.13
40	A	154	152	0.34
41	A	142	140	0.52
42	A	38	38	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.268	0.008	-0.760
H2	-3.230	0.493	-0.513
H3	-1.674	0.721	-1.355
H4	-2.514	-0.848	-1.414
C5	-1.561	-0.444	0.462
H6	-2.091	-1.188	1.074
C7	-0.356	-0.039	0.890
H8	0.041	-0.487	1.813
C9	0.530	0.957	0.236
H10	0.010	1.462	-0.603
H11	0.759	1.772	0.954
C12	1.822	0.397	-0.261
H13	2.572	1.135	-0.584
C14	2.111	-0.904	-0.338
H15	3.077	-1.254	-0.717
H16	1.378	-1.660	-0.030

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1057	1.1026	1.1052	1.4828	2.1970	2.5257	3.4922	3.1180	2.7069	3.9004	4.1391	4.9721	4.4928	5.4918	4.0755
H2	1.1057		1.7843	1.7678	2.1480	2.5770	3.2416	4.1311	3.8621	3.3830	4.4385	5.0598	5.8376	5.5237	6.5476	5.1093
H3	1.1026	1.7843		1.7814	2.1616	3.1178	2.7118	3.7993	2.7285	1.9873	3.5147	3.6779	4.3347	4.2429	5.1846	4.0918
H4	1.1052	1.7678	1.7814		2.1435	2.5473	3.2586	4.1318	3.9049	3.5165	4.8153	4.6567	5.5212	4.7488	5.6484	4.2099
C5	1.4828	2.1480	2.1616	2.1435		1.0996	1.3404	2.0954	2.5266	2.6894	3.2453	3.5605	4.5457	3.7864	4.8533	3.2188
H6	2.1970	2.5770	3.1178	2.5473	1.0996		2.0882	2.3623	3.4886	3.7745	4.1105	4.4281	5.4665	4.4422	5.4693	3.6710
C7	2.5257	3.2416	2.7118	3.2586	1.3404	2.0882		1.0998	1.4851	2.1486	2.1283	2.5026	3.4822	2.8890	3.9805	2.5461
H8	3.4922	4.1311	3.7993	4.1318	2.0954	2.3623	1.0998		2.1927	3.1037	2.5210	2.8733	3.8443	3.0146	4.0253	2.5615
C9	3.1180	3.8621	2.7285	3.9049	2.5266	3.4886	1.4851	2.1927		1.1090	1.1102	1.4935	2.2073	2.5083	3.5046	2.7637
H10	2.7069	3.3830	1.9873	3.5165	2.6894	3.7745	2.1486	3.1037	1.1090		1.7550	2.1301	2.5828	3.1756	4.0988	3.4569
H11	3.9004	4.4385	3.5147	4.8153	3.2453	4.1105	2.1283	2.5210	1.1102	1.7550		2.1209	2.4612	3.2650	4.1622	3.6240
C12	4.1391	5.0598	3.6779	4.6567	3.5605	4.4281	2.5026	2.8733	1.4935	2.1301	2.1209		1.0999	1.3349	2.1233	2.1174
H13	4.9721	5.8376	4.3347	5.5212	4.5457	5.4665	3.4822	3.8443	2.2073	2.5828	2.4612	1.0999		2.1045	2.4458	3.0893
C14	4.4928	5.5237	4.2429	4.7488	3.7864	4.4422	2.8890	3.0146	2.5083	3.1756	3.2650	1.3349	2.1045		1.0946	1.0975
H15	5.4918	6.5476	5.1846	5.6484	4.8533	5.4693	3.9805	4.0253	3.5046	4.0988	4.1622	2.1233	2.4458	1.0946		1.8764
H16	4.0755	5.1093	4.0918	4.2099	3.2188	3.6710	2.5461	2.5615	2.7637	3.4569	3.6240	2.1174	3.0893	1.0975	1.8764

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	115.795	C1	C5	C7	126.848
H2	C1	H3	107.809	H2	C1	H4	106.186
H2	C1	C5	111.332	H3	C1	H4	107.579
H3	C1	C5	112.635	H4	C1	C5	110.998
C5	C7	H8	118.012	C5	C7	C9	126.744
H6	C5	C7	117.358	C7	C9	H10	111.007
C7	C9	H11	109.332	C7	C9	C12	114.325
H8	C7	C9	115.241	C9	C12	H13	115.838
C9	C12	C14	124.863	H10	C9	H11	104.524
H10	C9	C12	108.970	H11	C9	C12	108.189
C12	C14	H15	121.538	C12	C14	H16	120.721
H13	C12	C14	119.298	H15	C14	H16	117.739

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

using model chemistry: LSDA/6-31+G**

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	-0.735
2	H	0.197
3	H	0.169
4	H	0.197
5	C	-0.061
6	H	0.154
7	C	-0.062
8	H	0.160
9	C	-0.410
10	H	0.168
11	H	0.195
12	C	-0.073
13	H	0.154
14	C	-0.374
15	H	0.157
16	H	0.166

	x	y	z	Total
	-0.483	0.416	-0.200	0.668
CHELPG
AIM
ESP

	x	y	z
x	13.602	0.146	0.459
y	0.146	10.843	0.028
z	0.459	0.028	9.232

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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