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	-233.001564
Energy at 298.15K	-233.011144
Nuclear repulsion energy	216.893436

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3141	15.01
2	A	3093	3065	33.82
3	A	3087	3059	12.23
4	A	3075	3047	16.30
5	A	3073	3045	15.92
6	A	3058	3031	0.30
7	A	3016	2989	15.98
8	A	2995	2968	12.71
9	A	2970	2943	19.04
10	A	2953	2926	20.24
11	A	1681	1666	0.93
12	A	1664	1649	10.55
13	A	1511	1497	13.37
14	A	1505	1491	7.47
15	A	1480	1466	9.83
16	A	1442	1429	2.59
17	A	1419	1406	8.30
18	A	1410	1397	5.74
19	A	1328	1316	2.13
20	A	1302	1290	1.56
21	A	1291	1279	1.13
22	A	1234	1222	2.97
23	A	1116	1106	1.17
24	A	1090	1080	10.31
25	A	1061	1052	0.09
26	A	1012	1003	17.53
27	A	989	980	2.98
28	A	985	976	0.41
29	A	944	936	14.44
30	A	920	912	30.87
31	A	898	890	6.61
32	A	860	852	4.05
33	A	717	711	36.40
34	A	603	598	11.24
35	A	557	552	4.41
36	A	521	516	18.67
37	A	388	385	0.24
38	A	299	296	0.06
39	A	208	206	0.05
40	A	141	140	0.35
41	A	122	121	0.26
42	A	41	40	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	-2.242	-0.300	-0.748
H2	-3.242	0.173	-0.705
H3	-1.658	0.195	-1.540
H4	-2.395	-1.356	-1.043
C5	-1.559	-0.222	0.598
H6	-2.112	-0.684	1.427
C7	-0.369	0.348	0.872
H8	0.005	0.309	1.903
C9	0.559	1.031	-0.109
H10	0.050	1.212	-1.076
H11	0.835	2.031	0.288
C12	1.844	0.249	-0.367
H13	2.635	0.806	-0.886
C14	2.042	-1.030	-0.017
H15	2.982	-1.545	-0.235
H16	1.260	-1.602	0.492

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1069	1.1017	1.1070	1.5118	2.2123	2.5595	3.5287	3.1664	2.7653	3.9966	4.1401	5.0032	4.4068	5.3949	3.9368
H2	1.1069		1.7907	1.7804	2.1653	2.5606	3.2820	4.1676	3.9421	3.4720	4.5891	5.0976	5.9143	5.4627	6.4740	4.9853
H3	1.1017	1.7907		1.7876	2.1812	3.1279	2.7393	3.8261	2.7683	2.0415	3.5956	3.6936	4.3859	4.1846	5.1248	3.9845
H4	1.1070	1.7804	1.7876		2.1630	2.5749	3.2665	4.1488	3.9107	3.5456	4.8651	4.5821	5.4771	4.5651	5.4401	3.9713
C5	1.5118	2.1653	2.1812	2.1630		1.0986	1.3469	2.1051	2.5602	2.7288	3.3012	3.5679	4.5662	3.7413	4.8025	3.1404
H6	2.2123	2.5606	3.1279	2.5749	1.0986		2.1003	2.3872	3.5266	3.8125	4.1656	4.4428	5.4874	4.4117	5.4272	3.6178
C7	2.5595	3.2820	2.7393	3.2665	1.3469	2.1003		1.0980	1.5135	2.1718	2.1500	2.5379	3.5111	2.9158	4.0048	2.5691
H8	3.5287	4.1676	3.8261	4.1488	2.1051	2.3872	1.0980		2.2084	3.1133	2.5018	2.9219	3.8659	3.1034	4.1077	2.6871
C9	3.1664	3.9421	2.7683	3.9107	2.5602	3.5266	1.5135	2.2084		1.1076	1.1103	1.5261	2.2287	2.5410	3.5393	2.7908
H10	2.7653	3.4720	2.0415	3.5456	2.7288	3.8125	2.1718	3.1133	1.1076		1.7741	2.1558	2.6241	3.1805	4.1119	3.4415
H11	3.9966	4.5891	3.5956	4.8651	3.3012	4.1656	2.1500	2.5018	1.1103	1.7741		2.1496	2.4743	3.3042	4.2039	3.6634
C12	4.1401	5.0976	3.6936	4.5821	3.5679	4.4428	2.5379	2.9219	1.5261	2.1558	2.1496		1.0983	1.3408	2.1293	2.1230
H13	5.0032	5.9143	4.3859	5.4771	4.5662	5.4874	3.5111	3.8659	2.2287	2.6241	2.4743	1.0983		2.1158	2.4642	3.0969
C14	4.4068	5.4627	4.1846	4.5651	3.7413	4.4117	2.9158	3.1034	2.5410	3.1805	3.3042	1.3408	2.1158		1.0939	1.0949
H15	5.3949	6.4740	5.1248	5.4401	4.8025	5.4272	4.0048	4.1077	3.5393	4.1119	4.2039	2.1293	2.4642	1.0939		1.8701
H16	3.9368	4.9853	3.9845	3.9713	3.1404	3.6178	2.5691	2.6871	2.7908	3.4415	3.6634	2.1230	3.0969	1.0949	1.8701

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.964	C1	C5	C7	127.011
H2	C1	H3	108.343	H2	C1	H4	107.061
H2	C1	C5	110.601	H3	C1	H4	108.062
H3	C1	C5	112.186	H4	C1	C5	110.410
C5	C7	H8	118.507	C5	C7	C9	126.935
H6	C5	C7	118.026	C7	C9	H10	110.960
C7	C9	H11	109.091	C7	C9	C12	113.222
H8	C7	C9	114.543	C9	C12	H13	115.288
C9	C12	C14	124.704	H10	C9	H11	106.241
H10	C9	C12	108.841	H11	C9	C12	108.215
C12	C14	H15	121.656	C12	C14	H16	120.960
H13	C12	C14	120.005	H15	C14	H16	117.382

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

using model chemistry: PBEPBE/3-21G

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	-0.655
2	H	0.216
3	H	0.215
4	H	0.220
5	C	-0.176
6	H	0.192
7	C	-0.159
8	H	0.197
9	C	-0.524
10	H	0.226
11	H	0.224
12	C	-0.160
13	H	0.191
14	C	-0.399
15	H	0.191
16	H	0.201

	x	y	z	Total
	-0.365	0.194	-0.226	0.471
CHELPG
AIM
ESP

	x	y	z
x	11.113	0.585	0.088
y	0.585	8.500	-0.679
z	0.088	-0.679	6.878

<r²>	209.101
(<r²>)^1/2	14.460

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

using model chemistry: PBEPBE/3-21G

States and conformations

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