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	-232.228925
Energy at 298.15K	-232.238796
HF Energy	-231.687930
Nuclear repulsion energy	215.088020

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3267	3118	19.77
2	A'	3243	3096	0.42
3	A'	3167	3023	5.74
4	A'	3152	3009	33.63
5	A'	3148	3005	33.74
6	A'	3119	2977	3.65
7	A'	3086	2946	14.83
8	A'	3057	2918	17.92
9	A'	1695	1618	1.97
10	A'	1646	1571	0.79
11	A'	1612	1538	7.12
12	A'	1578	1506	2.59
13	A'	1535	1465	10.92
14	A'	1492	1424	4.35
15	A'	1468	1402	0.66
16	A'	1432	1367	2.97
17	A'	1386	1323	0.15
18	A'	1369	1306	4.74
19	A'	1203	1149	0.13
20	A'	1115	1064	4.10
21	A'	1060	1012	3.01
22	A'	936	894	1.49
23	A'	795	759	1.92
24	A'	729	696	1.68
25	A'	436	417	0.16
26	A'	286	273	1.66
27	A'	205	195	0.32
28	A"	3176	3032	22.56
29	A"	3084	2944	14.93
30	A"	1607	1534	5.51
31	A"	1375	1313	0.06
32	A"	1172	1119	2.99
33	A"	1039	992	16.11
34	A"	999	954	6.92
35	A"	942	899	43.88
36	A"	862	823	1.30
37	A"	781	745	7.67
38	A"	627	599	32.60
39	A"	395	377	0.14
40	A"	313	298	0.03
41	A"	86	83	0.17
42	A"	44	42	0.08

Atom	x (Å)	y (Å)	z (Å)
H1	-2.067	1.288	0.000
C2	-1.238	0.576	0.000
H3	0.045	2.215	0.000
C4	0.000	1.122	0.000
H5	1.390	-0.601	0.000
C6	1.329	0.481	0.000
H7	3.448	0.724	0.000
H8	2.462	2.287	0.000
C9	2.472	1.199	0.000
H10	-2.385	-0.990	0.879
H11	-2.385	-0.990	-0.879
C12	-1.734	-0.868	0.000
H13	-1.212	-2.978	0.000
H14	-0.059	-1.969	-0.891
H15	-0.059	-1.969	0.891
C16	-0.691	-2.013	0.000

	H1	C2	H3	C4	H5	C6	H7	H8	C9	H10	H11	C12	H13	H14	H15	C16
H1		1.0922	2.3065	2.0737	3.9392	3.4908	5.5442	4.6381	4.5402	2.4619	2.4619	2.1807	4.3502	3.9286	3.9286	3.5761
C2	1.0922		2.0813	1.3535	2.8798	2.5693	4.6892	4.0769	3.7626	2.1308	2.1308	1.5264	3.5540	2.9434	2.9434	2.6465
H3	2.3065	2.0813		1.0933	3.1205	2.1579	3.7156	2.4182	2.6312	4.1168	4.1168	3.5589	5.3426	4.2790	4.2790	4.2915
C4	2.0737	1.3535	1.0933		2.2140	1.4760	3.4713	2.7237	2.4734	3.3051	3.3051	2.6396	4.2757	3.2180	3.2180	3.2108
H5	3.9392	2.8798	3.1205	2.2140		1.0833	2.4482	3.0809	2.1005	3.8955	3.8955	3.1356	3.5244	2.1830	2.1830	2.5150
C6	3.4908	2.5693	2.1579	1.4760	1.0833		2.1332	2.1325	1.3501	4.0905	4.0905	3.3471	4.2919	2.9534	2.9534	3.2095
H7	5.5442	4.6892	3.7156	3.4713	2.4482	2.1332		1.8483	1.0856	6.1435	6.1435	5.4217	5.9522	4.5112	4.5112	4.9629
H8	4.6381	4.0769	2.4182	2.7237	3.0809	2.1325	1.8483		1.0882	5.9168	5.9168	5.2500	6.4205	5.0266	5.0266	5.3326
C9	4.5402	3.7626	2.6312	2.4734	2.1005	1.3501	1.0856	1.0882		5.4000	5.4000	4.6869	5.5699	4.1521	4.1521	4.5085
H10	2.4619	2.1308	4.1168	3.3051	3.8955	4.0905	6.1435	5.9168	5.4000		1.7570	1.1002	2.4695	3.0827	2.5240	2.1653
H11	2.4619	2.1308	4.1168	3.3051	3.8955	4.0905	6.1435	5.9168	5.4000	1.7570		1.1002	2.4695	2.5240	3.0827	2.1653
C12	2.1807	1.5264	3.5589	2.6396	3.1356	3.3471	5.4217	5.2500	4.6869	1.1002	1.1002		2.1739	2.1943	2.1943	1.5495
H13	4.3502	3.5540	5.3426	4.2757	3.5244	4.2919	5.9522	6.4205	5.5699	2.4695	2.4695	2.1739		1.7727	1.7727	1.0964
H14	3.9286	2.9434	4.2790	3.2180	2.1830	2.9534	4.5112	5.0266	4.1521	3.0827	2.5240	2.1943	1.7727		1.7827	1.0937
H15	3.9286	2.9434	4.2790	3.2180	2.1830	2.9534	4.5112	5.0266	4.1521	2.5240	3.0827	2.1943	1.7727	1.7827		1.0937
C16	3.5761	2.6465	4.2915	3.2108	2.5150	3.2095	4.9629	5.3326	4.5085	2.1653	2.1653	1.5495	1.0964	1.0937	1.0937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C4	115.550	H1	C2	C12	111.687
C2	C4	H3	116.151	C2	C4	C6	130.427
C2	C12	H10	107.312	C2	C12	H11	107.312
C2	C12	C16	118.719	H3	C4	C6	113.422
C4	C2	C12	132.762	C4	C6	H5	118.985
C4	C6	C9	122.073	H5	C6	C9	118.942
C6	C9	H7	121.902	C6	C9	H8	121.616
H7	C9	H8	116.482	H10	C12	H11	105.971
H10	C12	C16	108.418	H11	C12	C16	108.418
C12	C16	H13	109.296	C12	C16	H14	111.063
C12	C16	H15	111.063	H13	C16	H14	108.074
H13	C16	H15	108.074	H14	C16	H15	109.175

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

using model chemistry: MP2/3-21G

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	ESP
1	H	0.180	0.096
2	C	-0.140	-0.179
3	H	0.183	0.152
4	C	-0.199	-0.236
5	H	0.203	0.113
6	C	-0.225	0.009
7	H	0.182	0.171
8	H	0.176	0.183
9	C	-0.351	-0.441
10	H	0.201	0.001
11	H	0.201	0.001
12	C	-0.430	0.184
13	H	0.185	0.067
14	H	0.188	0.089
15	H	0.188	0.089
16	C	-0.542	-0.299

	x	y	z	Total
	-0.342	-0.346	0.000	0.487
CHELPG
AIM
ESP	-0.304	-0.332	0.000	0.450

	x	y	z
x	12.593	1.967	0.000
y	1.967	9.066	0.000
z	0.000	0.000	4.412

<r²>	221.225
(<r²>)^1/2	14.874

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

using model chemistry: MP2/3-21G

States and conformations

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