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	-233.081820
Energy at 298.15K	-233.091672
Nuclear repulsion energy	212.238704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3311	3015	37.13
2	A'	3298	3003	23.15
3	A'	3275	2982	14.07
4	A'	3270	2977	17.68
5	A'	3249	2958	9.97
6	A'	3225	2936	18.96
7	A'	3154	2871	42.51
8	A'	3149	2867	55.90
9	A'	1882	1714	5.24
10	A'	1816	1653	3.21
11	A'	1610	1466	7.90
12	A'	1606	1462	13.30
13	A'	1562	1422	4.91
14	A'	1536	1399	6.80
15	A'	1530	1393	4.15
16	A'	1446	1316	1.64
17	A'	1419	1292	3.03
18	A'	1372	1249	0.86
19	A'	1262	1149	0.01
20	A'	1174	1069	0.49
21	A'	1113	1013	0.65
22	A'	997	908	15.56
23	A'	970	883	9.91
24	A'	637	580	5.58
25	A'	493	449	0.42
26	A'	341	310	2.05
27	A'	162	148	0.66
28	A"	3189	2904	35.07
29	A"	3189	2903	23.80
30	A"	1600	1457	6.20
31	A"	1596	1453	5.16
32	A"	1173	1068	2.38
33	A"	1168	1063	3.15
34	A"	1124	1023	20.39
35	A"	1084	987	24.61
36	A"	939	855	10.35
37	A"	795	724	23.40
38	A"	487	443	3.13
39	A"	226	206	0.02
40	A"	220	200	1.45
41	A"	128	117	0.22
42	A"	104	95	1.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	2.964	0.000
H2	1.299	2.789	0.000
H3	-0.016	3.561	0.872
H4	-0.016	3.561	-0.872
C5	1.083	-2.476	0.000
H6	1.797	-1.666	0.000
H7	1.276	-3.093	-0.872
H8	1.276	-3.093	0.872
C9	-0.342	-2.006	0.000
H10	-1.077	-2.793	0.000
C11	-0.792	-0.762	0.000
H12	-1.859	-0.620	0.000
C13	0.000	0.470	0.000
H14	1.071	0.381	0.000
C15	-0.537	1.678	0.000
H16	-1.611	1.767	0.000

	C1	H2	H3	H4	C5	H6	H7	H8	C9	H10	C11	H12	C13	H14	C15	H16
C1		1.0824	1.0854	1.0854	5.5072	4.8884	6.2085	6.2085	5.0038	5.9039	3.8645	4.1494	2.5050	2.7168	1.4982	2.1968
H2	1.0824		1.7566	1.7566	5.2701	4.4832	5.9465	5.9465	5.0686	6.0667	4.1214	4.6474	2.6582	2.4191	2.1459	3.0843
H3	1.0854	1.7566		1.7450	6.1984	5.6011	6.9992	6.7783	5.6449	6.5006	4.4782	4.6520	3.2118	3.4722	2.1400	2.5541
H4	1.0854	1.7566	1.7450		6.1984	5.6011	6.7783	6.9992	5.6449	6.5006	4.4782	4.6520	3.2118	3.4722	2.1400	2.5541
C5	5.5072	5.2701	6.1984	6.1984		1.0797	1.0854	1.0854	1.5005	2.1835	2.5410	3.4793	3.1393	2.8574	4.4588	5.0269
H6	4.8884	4.4832	5.6011	5.6011	1.0797		1.7513	1.7513	2.1656	3.0871	2.7426	3.8031	2.7916	2.1720	4.0777	4.8379
H7	6.2085	5.9465	6.9992	6.7783	1.0854	1.7513		1.7443	2.1352	2.5279	3.2361	4.0876	3.8839	3.5876	5.1775	5.7202
H8	6.2085	5.9465	6.7783	6.9992	1.0854	1.7513	1.7443		2.1352	2.5279	3.2361	4.0876	3.8839	3.5876	5.1775	5.7202
C9	5.0038	5.0686	5.6449	5.6449	1.5005	2.1656	2.1352	2.1352		1.0767	1.3234	2.0556	2.5000	2.7742	3.6893	3.9816
H10	5.9039	6.0667	6.5006	6.5006	2.1835	3.0871	2.5279	2.5279	1.0767		2.0505	2.3092	3.4360	3.8325	4.5030	4.5913
C11	3.8645	4.1214	4.4782	4.4782	2.5410	2.7426	3.2361	3.2361	1.3234	2.0505		1.0765	1.4650	2.1862	2.4532	2.6588
H12	4.1494	4.6474	4.6520	4.6520	3.4793	3.8031	4.0876	4.0876	2.0556	2.3092	1.0765		2.1554	3.0968	2.6513	2.4003
C13	2.5050	2.6582	3.2118	3.2118	3.1393	2.7916	3.8839	3.8839	2.5000	3.4360	1.4650	2.1554		1.0749	1.3215	2.0685
H14	2.7168	2.4191	3.4722	3.4722	2.8574	2.1720	3.5876	3.5876	2.7742	3.8325	2.1862	3.0968	1.0749		2.0656	3.0195
C15	1.4982	2.1459	2.1400	2.1400	4.4588	4.0777	5.1775	5.1775	3.6893	4.5030	2.4532	2.6513	1.3215	2.0656		1.0782
H16	2.1968	3.0843	2.5541	2.5541	5.0269	4.8379	5.7202	5.7202	3.9816	4.5913	2.6588	2.4003	2.0685	3.0195	1.0782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C15	C13	125.227	C1	C15	H16	116.043
H2	C1	H3	108.256	H2	C1	H4	108.256
H2	C1	C15	111.499	H3	C1	H4	107.000
H3	C1	C15	110.834	H4	C1	C15	110.834
C5	C9	H10	114.837	C5	C9	C11	128.159
H6	C5	H7	107.978	H6	C5	H8	107.978
H6	C5	C9	113.126	H7	C5	H8	106.940
H7	C5	C9	110.294	H8	C5	C9	110.294
C9	C11	H12	117.493	C9	C11	C13	127.353
H10	C9	C11	117.004	C11	C13	H14	117.984
C11	C13	C15	123.300	H12	C11	C13	115.154
C13	C15	H16	118.730	H14	C13	C15	118.716

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)

using model chemistry: HF/aug-cc-pVTZ

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	-0.790
2	H	0.293
3	H	0.253
4	H	0.253
5	C	-0.805
6	H	0.360
7	H	0.225
8	H	0.225
9	C	-0.554
10	H	0.368
11	C	-0.294
12	H	0.257
13	C	0.134
14	H	0.328
15	C	-0.693
16	H	0.443

	x	y	z	Total
	0.251	0.189	0.000	0.314
CHELPG
AIM
ESP

	x	y	z
x	9.839	-1.526	0.000
y	-1.526	17.856	0.000
z	0.000	0.000	7.988

<r²>	258.710
(<r²>)^1/2	16.084

All results from a given calculation for C6H10 (2,4-Hexadiene, (E,Z)-)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (2,4-Hexadiene, (E,Z)-)