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	-233.003126
Energy at 298.15K	-233.012656
Nuclear repulsion energy	213.390977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3141	16.20
2	A	3088	3060	8.54
3	A	3076	3048	39.59
4	A	3073	3045	24.36
5	A	3066	3038	1.81
6	A	3048	3021	3.77
7	A	3015	2987	17.66
8	A	2978	2951	11.72
9	A	2965	2938	25.18
10	A	2944	2917	22.49
11	A	1690	1675	0.77
12	A	1665	1650	9.83
13	A	1510	1497	11.25
14	A	1501	1488	8.87
15	A	1476	1462	15.59
16	A	1443	1430	1.86
17	A	1411	1398	6.00
18	A	1343	1331	1.14
19	A	1328	1316	1.09
20	A	1319	1307	3.04
21	A	1300	1288	0.29
22	A	1227	1216	1.06
23	A	1123	1113	5.72
24	A	1099	1089	3.72
25	A	1064	1054	1.09
26	A	1028	1018	1.65
27	A	1009	1000	15.80
28	A	980	971	39.27
29	A	960	951	16.70
30	A	922	913	38.44
31	A	894	886	1.92
32	A	876	868	3.49
33	A	764	757	0.51
34	A	598	593	6.54
35	A	535	530	10.26
36	A	461	457	0.28
37	A	317	314	0.75
38	A	279	276	2.02
39	A	204	203	1.89
40	A	153	152	0.65
41	A	130	129	0.05
42	A	72	71	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	2.754	0.464	0.037
H2	2.981	1.298	-0.654
H3	2.679	0.870	1.061
H4	3.613	-0.233	-0.000
C5	1.474	-0.235	-0.363
H6	1.449	-0.663	-1.375
C7	0.395	-0.365	0.428
H8	0.405	0.070	1.438
C9	-0.884	-1.067	0.026
H10	-0.745	-1.568	-0.954
H11	-1.113	-1.869	0.759
C12	-2.090	-0.136	-0.058
H13	-3.066	-0.635	-0.121
C14	-2.020	1.203	-0.070
H15	-2.918	1.824	-0.140
H16	-1.055	1.719	-0.020

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1069	1.1037	1.1071	1.5118	2.2283	2.5306	2.7625	3.9465	4.1651	4.5734	4.8812	5.9244	4.8315	5.8347	4.0106
H2	1.1069		1.7930	1.7806	2.1696	2.5914	3.2598	3.5382	4.5821	4.7104	5.3659	5.3034	6.3709	5.0360	5.9445	4.1074
H3	1.1037	1.7930		1.7925	2.1675	3.1296	2.6727	2.4397	4.1852	4.6608	4.6875	5.0004	6.0553	4.8447	5.8032	3.9794
H4	1.1071	1.7806	1.7925		2.1698	2.5997	3.2497	3.5283	4.5740	4.6565	5.0590	5.7040	6.6923	5.8136	6.8485	5.0599
C5	1.5118	2.1696	2.1675	2.1698		1.0994	1.3441	2.1154	2.5304	2.6550	3.2591	3.5779	4.5638	3.7893	4.8553	3.2139
H6	2.2283	2.5914	3.1296	2.5997	1.0994		2.1095	3.0879	2.7510	2.4099	3.5456	3.8124	4.6858	4.1496	5.1750	3.7121
C7	2.5306	3.2598	2.6727	3.2497	1.3441	2.1095		1.0992	1.5130	2.1576	2.1555	2.5416	3.5142	2.9215	4.0105	2.5774
H8	2.7625	3.5382	2.4397	3.5283	2.1154	3.0879	1.0992		2.2238	3.1182	2.5542	2.9161	3.8699	3.0724	4.0755	2.6418
C9	3.9465	4.5821	4.1852	4.5740	2.5304	2.7510	1.5130	2.2238		1.1097	1.1106	1.5253	2.2291	2.5398	3.5384	2.7909
H10	4.1651	4.7104	4.6608	4.6565	2.6550	2.4099	2.1576	3.1182	1.1097		1.7778	2.1595	2.6368	3.1760	4.1102	3.4309
H11	4.5734	5.3659	4.6875	5.0590	3.2591	3.5456	2.1555	2.5542	1.1106	1.7778		2.1503	2.4720	3.3085	4.2076	3.6718
C12	4.8812	5.3034	5.0004	5.7040	3.5779	3.8124	2.5416	2.9161	1.5253	2.1595	2.1503		1.0982	1.3409	2.1295	2.1239
H13	5.9244	6.3709	6.0553	6.6923	4.5638	4.6858	3.5142	3.8699	2.2291	2.6368	2.4720	1.0982		2.1154	2.4638	3.0972
C14	4.8315	5.0360	4.8447	5.8136	3.7893	4.1496	2.9215	3.0724	2.5398	3.1760	3.3085	1.3409	2.1154		1.0939	1.0950
H15	5.8347	5.9445	5.8032	6.8485	4.8553	5.1750	4.0105	4.0755	3.5384	4.1102	4.2076	2.1295	2.4638	1.0939		1.8692
H16	4.0106	4.1074	3.9794	5.0599	3.2139	3.7121	2.5774	2.6418	2.7909	3.4309	3.6718	2.1239	3.0972	1.0950	1.8692

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	116.271	C1	C5	C7	124.679
H2	C1	H3	108.407	H2	C1	H4	107.074
H2	C1	C5	110.947	H3	C1	H4	108.347
H3	C1	C5	110.973	H4	C1	C5	110.954
C5	C7	H8	119.618	C5	C7	C9	124.565
H6	C5	C7	119.049	C7	C9	H10	109.751
C7	C9	H11	109.538	C7	C9	C12	113.546
H8	C7	C9	115.812	C9	C12	H13	115.379
C9	C12	C14	124.656	H10	C9	H11	106.395
H10	C9	C12	109.057	H11	C9	C12	108.297
C12	C14	H15	121.670	C12	C14	H16	121.044
H13	C12	C14	119.961	H15	C14	H16	117.283

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

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	-0.647
2	H	0.216
3	H	0.210
4	H	0.216
5	C	-0.174
6	H	0.188
7	C	-0.156
8	H	0.191
9	C	-0.513
10	H	0.223
11	H	0.223
12	C	-0.161
13	H	0.192
14	C	-0.399
15	H	0.191
16	H	0.200

	x	y	z	Total
	0.356	-0.227	-0.040	0.424
CHELPG
AIM
ESP

	x	y	z
x	11.677	0.502	-0.836
y	0.502	8.788	0.249
z	-0.836	0.249	6.363

<r²>	233.023
(<r²>)^1/2	15.265

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

using model chemistry: PBEPBE/3-21G

States and conformations

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