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	-234.548711
Energy at 298.15K	-234.558517
Nuclear repulsion energy	212.400822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3251	3138	11.34
2	A'	3167	3056	18.83
3	A'	3155	3045	2.61
4	A'	3145	3035	12.73
5	A'	3137	3027	16.02
6	A'	3130	3021	27.24
7	A'	3045	2939	20.78
8	A'	3011	2906	33.38
9	A'	1736	1675	24.51
10	A'	1681	1622	4.39
11	A'	1478	1427	3.95
12	A'	1440	1390	6.75
13	A'	1432	1381	4.76
14	A'	1399	1350	6.47
15	A'	1364	1317	13.22
16	A'	1323	1277	4.57
17	A'	1307	1261	0.48
18	A'	1271	1226	0.10
19	A'	1200	1158	4.36
20	A'	1110	1072	6.09
21	A'	1034	998	3.81
22	A'	952	919	2.16
23	A'	903	871	3.34
24	A'	569	549	3.39
25	A'	467	451	0.40
26	A'	304	294	0.64
27	A'	148	143	0.72
28	A"	3127	3018	25.38
29	A"	3036	2930	16.18
30	A"	1468	1417	6.56
31	A"	1277	1232	0.08
32	A"	1087	1049	1.27
33	A"	1045	1009	34.45
34	A"	983	948	6.33
35	A"	914	882	32.25
36	A"	873	843	1.28
37	A"	761	734	8.16
38	A"	635	613	0.59
39	A"	309	298	1.52
40	A"	238	229	0.42
41	A"	163	158	0.90
42	A"	117	113	0.37

Atom	x (Å)	y (Å)	z (Å)
H1	-0.101	3.980	0.000
H2	1.404	2.879	0.000
C3	0.314	2.970	0.000
H4	-1.566	2.021	0.000
C5	-0.478	1.886	0.000
H6	1.087	0.375	0.000
C7	0.000	0.512	0.000
H8	-1.895	-0.384	0.000
C9	-0.812	-0.561	0.000
H10	-0.868	-2.494	0.874
H11	-0.868	-2.494	-0.874
C12	-0.400	-2.002	0.000
H13	1.294	-3.360	0.000
H14	1.588	-1.849	-0.890
H15	1.588	-1.849	0.890
C16	1.098	-2.277	0.000

	H1	H2	C3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.8651	1.0919	2.4463	2.1279	3.7953	3.4690	4.7179	4.5959	6.5774	6.5774	5.9892	7.4711	6.1340	6.1340	6.3705
H2	1.8651		1.0943	3.0923	2.1283	2.5238	2.7521	4.6405	4.0919	5.8991	5.8991	5.2037	6.2399	4.8151	4.8151	5.1650
C3	1.0919	1.0943		2.1063	1.3426	2.7073	2.4776	4.0159	3.7058	5.6582	5.6582	5.0228	6.4052	5.0637	5.0637	5.3050
H4	2.4463	3.0923	2.1063		1.0970	3.1224	2.1748	2.4270	2.6899	4.6514	4.6514	4.1887	6.0939	5.0716	5.0716	5.0567
C5	2.1279	2.1283	1.3426	1.0970		2.1748	1.4540	2.6756	2.4691	4.4829	4.4829	3.8883	5.5366	4.3599	4.3599	4.4507
H6	3.7953	2.5238	2.7073	3.1224	2.1748		1.0957	3.0775	2.1169	3.5806	3.5806	2.8039	3.7409	2.4479	2.4479	2.6521
C7	3.4690	2.7521	2.4776	2.1748	1.4540	1.0957		2.0964	1.3454	3.2489	3.2489	2.5458	4.0827	2.9817	2.9817	2.9975
H8	4.7179	4.6405	4.0159	2.4270	2.6756	3.0775	2.0964		1.0982	2.5044	2.5044	2.2037	4.3625	3.8822	3.8822	3.5419
C9	4.5959	4.0919	3.7058	2.6899	2.4691	2.1169	1.3454	1.0982		2.1223	2.1223	1.4988	3.5027	2.8651	2.8651	2.5674
H10	6.5774	5.8991	5.6582	4.6514	4.4829	3.5806	3.2489	2.5044	2.1223		1.7478	1.1071	2.4880	3.0915	2.5391	2.1628
H11	6.5774	5.8991	5.6582	4.6514	4.4829	3.5806	3.2489	2.5044	2.1223	1.7478		1.1071	2.4880	2.5391	3.0915	2.1628
C12	5.9892	5.2037	5.0228	4.1887	3.8883	2.8039	2.5458	2.2037	1.4988	1.1071	1.1071		2.1709	2.1826	2.1826	1.5227
H13	7.4711	6.2399	6.4052	6.0939	5.5366	3.7409	4.0827	4.3625	3.5027	2.4880	2.4880	2.1709		1.7772	1.7772	1.1006
H14	6.1340	4.8151	5.0637	5.0716	4.3599	2.4479	2.9817	3.8822	2.8651	3.0915	2.5391	2.1826	1.7772		1.7794	1.1017
H15	6.1340	4.8151	5.0637	5.0716	4.3599	2.4479	2.9817	3.8822	2.8651	2.5391	3.0915	2.1826	1.7772	1.7794		1.1017
C16	6.3705	5.1650	5.3050	5.0567	4.4507	2.6521	2.9975	3.5419	2.5674	2.1628	2.1628	1.5227	1.1006	1.1017	1.1017

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C3	H2	117.106	H1	C3	C5	121.521
H2	C3	C5	121.374	C3	C5	H4	119.046
C3	C5	C7	124.681	H4	C5	C7	116.273
C5	C7	H6	116.365	C5	C7	C9	123.717
H6	C7	C9	119.919	C7	C9	H8	117.813
C7	C9	C12	126.947	H8	C9	C12	115.241
C9	C12	H10	108.117	C9	C12	H11	108.117
C9	C12	C16	116.354	H10	C12	H11	104.260
H10	C12	C16	109.648	H11	C12	C16	109.648
C12	C16	H13	110.664	C12	C16	H14	111.533
C12	C16	H15	111.533	H13	C16	H14	107.601
H13	C16	H15	107.601	H14	C16	H15	107.722

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)

using model chemistry: B3PW91/cc-pVDZ

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	H	0.040
2	H	0.032
3	C	-0.036
4	H	0.001
5	C	-0.057
6	H	-0.003
7	C	-0.003
8	H	0.004
9	C	-0.077
10	H	0.053
11	H	0.053
12	C	-0.062
13	H	0.041
14	H	0.053
15	H	0.053
16	C	-0.093

	x	y	z	Total
	-0.135	-0.786	0.000	0.797
CHELPG
AIM
ESP

<r²>	250.123
(<r²>)^1/2	15.815

All results from a given calculation for C6H10 (1,3-Hexadiene, (E)-)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₀ (1,3-Hexadiene, (E)-)