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	-232.983635
Energy at 298.15K	-232.993630
HF Energy	-232.983635
Nuclear repulsion energy	217.814326

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3068	26.07
2	A	3342	3003	11.79
3	A	3338	2999	52.95
4	A	3318	2982	37.04
5	A	3312	2976	20.87
6	A	3297	2963	13.00
7	A	3240	2911	35.78
8	A	3237	2909	25.84
9	A	3198	2873	35.09
10	A	3181	2858	43.60
11	A	1904	1710	1.48
12	A	1874	1684	13.15
13	A	1642	1475	6.20
14	A	1630	1464	4.72
15	A	1628	1462	2.41
16	A	1589	1428	2.32
17	A	1582	1421	2.13
18	A	1552	1394	3.81
19	A	1483	1333	11.64
20	A	1448	1301	1.83
21	A	1410	1267	0.45
22	A	1348	1211	1.45
23	A	1231	1106	2.02
24	A	1189	1068	9.29
25	A	1182	1062	3.03
26	A	1145	1029	9.64
27	A	1130	1016	0.70
28	A	1089	978	3.84
29	A	1076	967	42.28
30	A	1037	932	2.56
31	A	984	884	4.11
32	A	945	849	6.13
33	A	799	718	25.80
34	A	654	587	6.34
35	A	609	547	0.96
36	A	568	511	9.96
37	A	433	389	0.52
38	A	309	278	0.01
39	A	226	203	0.16
40	A	137	123	0.10
41	A	129	116	0.17
42	A	44	39	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.308	-0.169	-0.760
H2	-3.249	0.356	-0.613
H3	-1.739	0.368	-1.507
H4	-2.552	-1.147	-1.167
C5	-1.576	-0.316	0.546
H6	-2.106	-0.886	1.293
C7	-0.387	0.157	0.879
H8	-0.023	-0.067	1.869
C9	0.548	0.994	0.046
H10	0.069	1.330	-0.868
H11	0.783	1.902	0.600
C12	1.853	0.320	-0.314
H13	2.596	0.978	-0.738
C14	2.147	-0.957	-0.170
H15	3.107	-1.342	-0.465
H16	1.448	-1.665	0.238

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.0872	1.0819	1.0868	1.5042	2.1842	2.5460	3.4850	3.1873	2.8123	3.9613	4.2140	5.0371	4.5629	5.5489	4.1645
H2	1.0872		1.7550	1.7467	2.1432	2.5461	3.2334	4.0922	3.9062	3.4674	4.4852	5.1113	5.8798	5.5713	6.5808	5.1835
H3	1.0819	1.7550		1.7521	2.1700	3.0902	2.7504	3.8123	2.8345	2.1454	3.6268	3.7857	4.4453	4.3181	5.2437	4.1635
H4	1.0868	1.7467	1.7521		2.1393	2.5142	3.2515	4.0965	3.9574	3.6182	4.8513	4.7208	5.5859	4.8074	5.7057	4.2711
C5	1.5042	2.1432	2.1700	2.1393		1.0790	1.3221	2.0556	2.5448	2.7228	3.2379	3.5923	4.5532	3.8451	4.8996	3.3252
H6	2.1842	2.5461	3.0902	2.5142	1.0790		2.0527	2.3111	3.4830	3.7830	4.0735	4.4400	5.4508	4.4982	5.5204	3.7879
C7	2.5460	3.2334	2.7504	3.2515	1.3221	2.0527		1.0787	1.5059	2.1529	2.1187	2.5436	3.4915	2.9606	4.0331	2.6641
H8	3.4850	4.0922	3.8123	4.0965	2.0556	2.3111	1.0787		2.1850	3.0742	2.4763	2.9046	3.8406	3.1082	4.1078	2.7161
C9	3.1873	3.9062	2.8345	3.9574	2.5448	3.4830	1.5059	2.1850		1.0854	1.0894	1.5124	2.1934	2.5317	3.5025	2.8130
H10	2.8123	3.4674	2.1454	3.6182	2.7228	3.7830	2.1529	3.0742	1.0854		1.7300	2.1240	2.5553	3.1682	4.0664	3.4776
H11	3.9613	4.4852	3.6268	4.8513	3.2379	4.0735	2.1187	2.4763	1.0894	1.7300		2.1173	2.4360	3.2599	4.1305	3.6456
C12	4.2140	5.1113	3.7857	4.7208	3.5923	4.4400	2.5436	2.9046	1.5124	2.1240	2.1173		1.0792	1.3186	2.0878	2.0997
H13	5.0371	5.8798	4.4453	5.5859	4.5532	5.4508	3.4915	3.8406	2.1934	2.5553	2.4360	1.0792		2.0662	2.3916	3.0423
C14	4.5629	5.5713	4.3181	4.8074	3.8451	4.4982	2.9606	3.1082	2.5317	3.1682	3.2599	1.3186	2.0662		1.0757	1.0753
H15	5.5489	6.5808	5.2437	5.7057	4.8996	5.5204	4.0331	4.1078	3.5025	4.0664	4.1305	2.0878	2.3916	1.0757		1.8307
H16	4.1645	5.1835	4.1635	4.2711	3.3252	3.7879	2.6641	2.7161	2.8130	3.4776	3.6456	2.0997	3.0423	1.0753	1.8307

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.452	C1	C5	C7	128.417
H2	C1	H3	108.012	H2	C1	H4	106.917
H2	C1	C5	110.558	H3	C1	H4	107.776
H3	C1	C5	113.073	H4	C1	C5	110.268
C5	C7	H8	117.428	C5	C7	C9	128.158
H6	C5	C7	117.131	C7	C9	H10	111.329
C7	C9	H11	108.368	C7	C9	C12	114.859
H8	C7	C9	114.414	C9	C12	H13	114.609
C9	C12	C14	126.703	H10	C9	H11	105.399
H10	C9	C12	108.578	H11	C9	C12	107.829
C12	C14	H15	121.059	C12	C14	H16	122.275
H13	C12	C14	118.686	H15	C14	H16	116.665

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

using model chemistry: HF/6-31G*

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	-0.514
2	H	0.171
3	H	0.173
4	H	0.172
5	C	-0.166
6	H	0.173
7	C	-0.172
8	H	0.180
9	C	-0.368
10	H	0.182
11	H	0.176
12	C	-0.138
13	H	0.174
14	C	-0.396
15	H	0.173
16	H	0.181

	x	y	z	Total
	-0.281	0.244	-0.135	0.396
CHELPG	-0.268	0.236	-0.153	0.388
AIM
ESP	-0.287	0.267	-0.147	0.419

	x	y	z
x	11.094	0.409	0.268
y	0.409	8.891	-0.432
z	0.268	-0.432	6.719

<r²>	213.258
(<r²>)^1/2	14.603

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

using model chemistry: HF/6-31G*

States and conformations

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