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	-234.543048
Energy at 298.15K	-234.552514
Nuclear repulsion energy	215.127230

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3122	22.77
2	A	3060	3048	14.47
3	A	3057	3045	41.87
4	A	3038	3026	45.60
5	A	3037	3025	11.15
6	A	3024	3012	3.48
7	A	2973	2961	25.01
8	A	2957	2946	21.09
9	A	2940	2929	28.98
10	A	2900	2889	30.15
11	A	1661	1654	2.38
12	A	1646	1640	17.92
13	A	1457	1452	7.93
14	A	1448	1442	5.72
15	A	1434	1428	8.43
16	A	1412	1407	2.30
17	A	1393	1387	9.92
18	A	1369	1363	2.68
19	A	1304	1298	4.32
20	A	1289	1284	0.50
21	A	1260	1255	0.39
22	A	1200	1195	1.98
23	A	1098	1094	3.23
24	A	1060	1055	8.58
25	A	1031	1027	0.97
26	A	1004	1000	13.72
27	A	978	974	0.54
28	A	969	965	2.28
29	A	931	927	9.45
30	A	904	900	29.36
31	A	886	882	4.53
32	A	850	847	4.43
33	A	703	700	28.52
34	A	582	580	6.61
35	A	554	552	2.65
36	A	511	509	11.86
37	A	387	386	0.32
38	A	272	271	0.03
39	A	203	202	0.08
40	A	137	136	0.18
41	A	118	118	0.23
42	A	41	41	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	-2.375	0.114	-0.742
H2	-3.336	0.524	-0.388
H3	-1.826	0.924	-1.239
H4	-2.621	-0.642	-1.506
C5	-1.605	-0.512	0.398
H6	-2.126	-1.332	0.904
C7	-0.382	-0.187	0.851
H8	0.019	-0.767	1.689
C9	0.534	0.908	0.350
H10	0.037	1.530	-0.413
H11	0.745	1.602	1.187
C12	1.873	0.441	-0.205
H13	2.579	1.249	-0.428
C14	2.242	-0.825	-0.438
H15	3.227	-1.062	-0.841
H16	1.574	-1.665	-0.246

	C1	H2	H3	H4	C5	H6	C7	H8	C9	H10	H11	C12	H13	C14	H15	H16
C1		1.1027	1.0971	1.1025	1.5112	2.2057	2.5692	3.5233	3.2071	2.8160	3.9580	4.2943	5.0918	4.7213	5.7251	4.3592
H2	1.1027		1.7784	1.7656	2.1644	2.5649	3.2813	4.1511	3.9587	3.5200	4.5051	5.2129	5.9592	5.7387	6.7670	5.3771
H3	1.0971	1.7784		1.7765	2.1886	3.1262	2.7725	3.8511	2.8451	2.1261	3.5987	3.8712	4.4907	4.4999	5.4442	4.3873
H4	1.1025	1.7656	1.7765		2.1612	2.5553	3.2825	4.1458	3.9750	3.6022	4.8592	4.8023	5.6369	4.9823	5.9007	4.4976
C5	1.5112	2.1644	2.1886	2.1612		1.0952	1.3449	2.0903	2.5687	2.7432	3.2584	3.6570	4.6146	3.9496	5.0191	3.4424
H6	2.2057	2.5649	3.1262	2.5553	1.0952		2.0871	2.3525	3.5216	3.8215	4.1147	4.5130	5.5293	4.5975	5.6367	3.8883
C7	2.5692	3.2813	2.7725	3.2825	1.3449	2.0871		1.0947	1.5129	2.1724	2.1406	2.5681	3.5305	2.9921	4.0810	2.6857
H8	3.5233	4.1511	3.8511	4.1458	2.0903	2.3525	1.0947		2.2051	3.1128	2.5279	2.9128	3.8858	3.0771	4.0965	2.6397
C9	3.2071	3.9587	2.8451	3.9750	2.5687	3.5216	1.5129	2.2051		1.1024	1.1074	1.5225	2.2141	2.5570	3.5428	2.8383
H10	2.8160	3.5200	2.1261	3.6022	2.7432	3.8215	2.1724	3.1128	1.1024		1.7503	2.1445	2.5573	3.2257	4.1326	3.5491
H11	3.9580	4.5051	3.5987	4.8592	3.2584	4.1147	2.1406	2.5279	1.1074	1.7503		2.1348	2.4691	3.2816	4.1680	3.6625
C12	4.2943	5.2129	3.8712	4.8023	3.6570	4.5130	2.5681	2.9128	1.5225	2.1445	2.1348		1.0957	1.3388	2.1210	2.1280
H13	5.0918	5.9592	4.4907	5.6369	4.6146	5.5293	3.5305	3.8858	2.2141	2.5573	2.4691	1.0957		2.1007	2.4358	3.0882
C14	4.7213	5.7387	4.4999	4.9823	3.9496	4.5975	2.9921	3.0771	2.5570	3.2257	3.2816	1.3388	2.1007		1.0906	1.0911
H15	5.7251	6.7670	5.4442	5.9007	5.0191	5.6367	4.0810	4.0965	3.5428	4.1326	4.1680	2.1210	2.4358	1.0906		1.8579
H16	4.3592	5.3771	4.3873	4.4976	3.4424	3.8883	2.6857	2.6397	2.8383	3.5491	3.6625	2.1280	3.0882	1.0911	1.8579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	114.672	C1	C5	C7	128.101
H2	C1	H3	107.889	H2	C1	H4	106.384
H2	C1	C5	110.830	H3	C1	H4	107.733
H3	C1	C5	113.129	H4	C1	C5	110.587
C5	C7	H8	117.559	C5	C7	C9	127.911
H6	C5	C7	117.227	C7	C9	H10	111.357
C7	C9	H11	108.568	C7	C9	C12	115.560
H8	C7	C9	114.529	C9	C12	H13	114.502
C9	C12	C14	126.544	H10	C9	H11	104.758
H10	C9	C12	108.504	H11	C9	C12	107.478
C12	C14	H15	121.288	C12	C14	H16	121.943
H13	C12	C14	118.954	H15	C14	H16	116.765

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

using model chemistry: BLYP/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	-0.269
2	H	0.111
3	H	0.100
4	H	0.113
5	C	-0.128
6	H	0.088
7	C	-0.134
8	H	0.091
9	C	-0.152
10	H	0.110
11	H	0.117
12	C	-0.139
13	H	0.087
14	C	-0.181
15	H	0.093
16	H	0.092

	x	y	z	Total
	-0.401	0.374	-0.077	0.554
CHELPG
AIM
ESP

	x	y	z
x	13.140	0.108	0.351
y	0.108	10.141	0.060
z	0.351	0.060	7.994

<r²>	220.379
(<r²>)^1/2	14.845

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

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

States and conformations

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