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	-234.341195
Energy at 298.15K	-234.350656
Nuclear repulsion energy	213.452987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3156	3127	17.70
2	A	3072	3044	7.37
3	A	3058	3030	26.61
4	A	3054	3026	61.15
5	A	3046	3018	2.05
6	A	3034	3007	2.67
7	A	3002	2974	19.90
8	A	2956	2929	15.52
9	A	2952	2926	32.81
10	A	2924	2897	28.48
11	A	1691	1676	1.57
12	A	1658	1643	16.18
13	A	1443	1430	12.01
14	A	1430	1417	7.34
15	A	1412	1399	16.22
16	A	1390	1378	1.94
17	A	1360	1348	3.49
18	A	1316	1304	0.34
19	A	1289	1277	1.33
20	A	1283	1271	2.12
21	A	1265	1254	2.12
22	A	1182	1172	1.10
23	A	1102	1092	5.05
24	A	1083	1073	6.72
25	A	1024	1015	0.23
26	A	1017	1008	5.23
27	A	998	989	12.10
28	A	967	958	35.16
29	A	930	921	12.97
30	A	902	894	6.91
31	A	897	888	25.87
32	A	865	857	3.48
33	A	755	748	0.28
34	A	581	576	5.31
35	A	530	525	8.20
36	A	455	451	0.28
37	A	306	303	0.40
38	A	274	271	2.03
39	A	208	206	1.26
40	A	154	153	0.68
41	A	131	130	0.08
42	A	73	73	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	2.772	0.469	0.025
H2	3.020	1.258	-0.705
H3	2.699	0.934	1.020
H4	3.629	-0.226	0.035
C5	1.502	-0.238	-0.348
H6	1.487	-0.725	-1.332
C7	0.407	-0.320	0.421
H8	0.410	0.172	1.403
C9	-0.858	-1.040	0.049
H10	-0.715	-1.586	-0.903
H11	-1.069	-1.826	0.802
C12	-2.088	-0.168	-0.066
H13	-3.038	-0.711	-0.153
C14	-2.102	1.170	-0.079
H15	-3.037	1.727	-0.172
H16	-1.179	1.751	-0.006

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1036	1.1004	1.1038	1.4999	2.2174	2.5243	2.7504	3.9312	4.1518	4.5405	4.9025	5.9307	4.9250	5.9464	4.1538
H2	1.1036		1.7841	1.7670	2.1607	2.5837	3.2537	3.5261	4.5706	4.6982	5.3381	5.3418	6.3934	5.1606	6.0979	4.2850
H3	1.1004	1.7841		1.7835	2.1620	3.1226	2.6805	2.4427	4.1823	4.6580	4.6750	5.0310	6.0818	4.9307	5.9117	4.0936
H4	1.1038	1.7670	1.7835		2.1611	2.5893	3.2469	3.5207	4.5608	4.6473	5.0216	5.7188	6.6872	5.8999	6.9492	5.1991
C5	1.4999	2.1607	2.1620	2.1611		1.0985	1.3407	2.1036	2.5245	2.6533	3.2329	3.6023	4.5687	3.8786	4.9489	3.3559
H6	2.2174	2.5837	3.1226	2.5893	1.0985		2.0987	3.0733	2.7402	2.4029	3.5067	3.8339	4.6763	4.2480	5.2749	3.8732
C7	2.5243	3.2537	2.6805	3.2469	1.3407	2.0987		1.0984	1.5023	2.1474	2.1421	2.5467	3.5137	2.9603	4.0495	2.6432
H8	2.7504	3.5261	2.4427	3.5207	2.1036	3.0733	1.0984		2.2158	3.1097	2.5570	2.9178	3.8838	3.0820	4.0957	2.6458
C9	3.9312	4.5706	4.1823	4.5608	2.5245	2.7402	1.5023	2.2158		1.1065	1.1082	1.5123	2.2134	2.5391	3.5284	2.8103
H10	4.1518	4.6982	4.6580	4.6473	2.6533	2.4029	2.1474	3.1097	1.1065		1.7575	2.1440	2.5932	3.1932	4.1106	3.4865
H11	4.5405	5.3381	4.6750	5.0216	3.2329	3.5067	2.1421	2.5570	1.1082	1.7575		2.1312	2.4560	3.2890	4.1764	3.6687
C12	4.9025	5.3418	5.0310	5.7188	3.6023	3.8339	2.5467	2.9178	1.5123	2.1440	2.1312		1.0971	1.3379	2.1214	2.1246
H13	5.9307	6.3934	6.0818	6.6872	4.5687	4.6763	3.5137	3.8838	2.2134	2.5932	2.4560	1.0971		2.1019	2.4376	3.0885
C14	4.9250	5.1606	4.9307	5.8999	3.8786	4.2480	2.9603	3.0820	2.5391	3.1932	3.2890	1.3379	2.1019		1.0920	1.0934
H15	5.9464	6.0979	5.9117	6.9492	4.9489	5.2749	4.0495	4.0957	3.5284	4.1106	4.1764	2.1214	2.4376	1.0920		1.8654
H16	4.1538	4.2850	4.0936	5.1991	3.3559	3.8732	2.6432	2.6458	2.8103	3.4865	3.6687	2.1246	3.0885	1.0934	1.8654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.304	C1	C5	C7	125.317
H2	C1	H3	108.093	H2	C1	H4	106.359
H2	C1	C5	111.272	H3	C1	H4	108.030
H3	C1	C5	111.571	H4	C1	C5	111.295
C5	C7	H8	118.855	C5	C7	C9	125.145
H6	C5	C7	118.379	C7	C9	H10	109.874
C7	C9	H11	109.356	C7	C9	C12	115.300
H8	C7	C9	116.000	C9	C12	H13	115.119
C9	C12	C14	125.851	H10	C9	H11	105.039
H10	C9	C12	108.921	H11	C9	C12	107.839
C12	C14	H15	121.290	C12	C14	H16	121.500
H13	C12	C14	119.029	H15	C14	H16	117.207

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

using model chemistry: PBEPBE/6-311G**

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	-0.323
2	H	0.130
3	H	0.119
4	H	0.130
5	C	-0.133
6	H	0.096
7	C	-0.151
8	H	0.101
9	C	-0.202
10	H	0.131
11	H	0.138
12	C	-0.153
13	H	0.102
14	C	-0.206
15	H	0.109
16	H	0.109

	x	y	z	Total
	0.365	-0.306	-0.047	0.479
CHELPG
AIM
ESP

	x	y	z
x	13.429	0.340	-0.756
y	0.340	10.296	0.261
z	-0.756	0.261	7.835

<r²>	236.229
(<r²>)^1/2	15.370

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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