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	-233.099095
Energy at 298.15K	-233.110369
HF Energy	-233.099095
Nuclear repulsion energy	234.540369

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	2998	21.40
2	A	3228	2920	32.66
3	A	3218	2911	71.59
4	A	3190	2886	78.62
5	A	3186	2882	28.43
6	A	3176	2873	51.53
7	A	3164	2862	9.17
8	A	3147	2847	54.84
9	A	3139	2839	66.10
10	A	3134	2835	39.96
11	A	1857	1680	5.76
12	A	1635	1479	0.75
13	A	1614	1460	0.91
14	A	1605	1452	6.64
15	A	1605	1452	1.26
16	A	1597	1445	7.38
17	A	1540	1393	1.16
18	A	1484	1343	1.92
19	A	1458	1318	1.38
20	A	1444	1306	2.98
21	A	1400	1266	1.10
22	A	1356	1226	0.71
23	A	1339	1211	2.01
24	A	1263	1143	2.37
25	A	1251	1131	0.39
26	A	1188	1075	3.92
27	A	1126	1019	6.41
28	A	1108	1002	3.70
29	A	1101	996	2.18
30	A	1001	905	2.42
31	A	978	884	0.18
32	A	966	874	2.71
33	A	934	845	1.61
34	A	913	826	12.61
35	A	868	785	3.65
36	A	705	638	0.97
37	A	615	556	0.03
38	A	483	437	4.78
39	A	342	310	0.66
40	A	262	237	2.69
41	A	196	177	0.61
42	A	143	129	0.03

Atom	x (Å)	y (Å)	z (Å)
C1	-0.750	0.075	-0.001
H2	-0.351	2.155	-0.069
C3	0.016	1.146	-0.022
H4	-2.636	-0.456	0.853
H5	-2.592	-0.552	-0.889
H6	-2.674	1.018	-0.103
C7	-2.245	0.026	-0.038
H8	-0.031	-1.603	1.121
H9	-0.241	-1.957	-0.571
C10	0.076	-1.185	0.122
H11	1.764	-0.901	-1.187
H12	2.249	-1.210	0.459
C13	1.513	-0.704	-0.152
H14	1.865	1.083	1.067
H15	2.089	1.357	-0.637
C16	1.484	0.819	0.084

	C1	H2	C3	H4	H5	H6	C7	H8	H9	C10	H11	H12	C13	H14	H15	C16
C1		2.1196	1.3179	2.1373	2.1382	2.1446	1.4963	2.1431	2.1708	1.5117	2.9466	3.2950	2.3983	3.0000	3.1796	2.3565
H2	2.1196		1.0747	3.5901	3.6085	2.5863	2.8498	3.9553	4.1445	3.3729	3.8815	4.2851	3.4143	2.7113	2.6293	2.2747
C3	1.3179	1.0747		3.2201	3.2309	2.6943	2.5239	2.9781	3.1623	2.3366	2.9334	3.2813	2.3835	2.1467	2.1721	1.5071
H4	2.1373	3.5901	3.2201		1.7454	1.7570	1.0860	2.8597	3.1652	2.9022	4.8711	4.9586	4.2764	4.7620	5.2758	4.3808
H5	2.1382	3.6085	3.2309	1.7454		1.7574	1.0856	3.4214	2.7575	2.9228	4.3806	5.0680	4.1733	5.1348	5.0613	4.4088
H6	2.1446	2.5863	2.6943	1.7570	1.7574		1.0821	3.9185	3.8715	3.5307	4.9553	5.4323	4.5272	4.6877	4.8044	4.1664
C7	1.4963	2.8498	2.5239	1.0860	1.0856	1.0821		2.9840	2.8699	2.6235	4.2731	4.6876	3.8304	4.3858	4.5733	3.8145
H8	2.1431	3.9553	2.9781	2.8597	3.4214	3.9185	2.9840		1.7409	1.0879	3.0072	2.4060	2.1935	3.2885	4.0432	3.0394
H9	2.1708	4.1445	3.1623	3.1652	2.7575	3.8715	2.8699	1.7409		1.0850	2.3492	2.7963	2.1959	4.0453	4.0520	3.3337
C10	1.5117	3.3729	2.3366	2.9022	2.9228	3.5307	2.6235	1.0879	1.0850		2.1555	2.1988	1.5397	3.0395	3.3302	2.4496
H11	2.9466	3.8815	2.9334	4.8711	4.3806	4.9553	4.2731	3.0072	2.3492	2.1555		1.7438	1.0833	3.0049	2.3465	2.1573
H12	3.2950	4.2851	3.2813	4.9586	5.0680	5.4323	4.6876	2.4060	2.7963	2.1988	1.7438		1.0821	2.4032	2.7958	2.2008
C13	2.3983	3.4143	2.3835	4.2764	4.1733	4.5272	3.8304	2.1935	2.1959	1.5397	1.0833	1.0821		2.1923	2.1946	1.5420
H14	3.0000	2.7113	2.1467	4.7620	5.1348	4.6877	4.3858	3.2885	4.0453	3.0395	3.0049	2.4032	2.1923		1.7407	1.0872
H15	3.1796	2.6293	2.1721	5.2758	5.0613	4.8044	4.5733	4.0432	4.0520	3.3302	2.3465	2.7958	2.1946	1.7407		1.0842
C16	2.3565	2.2747	1.5071	4.3808	4.4088	4.1664	3.8145	3.0394	3.3337	2.4496	2.1573	2.2008	1.5420	1.0872	1.0842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H2	124.411	C1	C3	C16	112.885
C1	C7	H4	110.719	C1	C7	H5	110.819
C1	C7	H6	111.556	C1	C10	H8	109.986
C1	C10	H9	112.400	C1	C10	C13	103.613
H2	C3	C16	122.661	C3	C1	C7	127.383
C3	C1	C10	111.153	C3	C16	C13	102.829
C3	C16	H14	110.637	C3	C16	H15	112.895
H4	C7	H5	106.978	H4	C7	H6	108.275
H5	C7	H6	108.334	C7	C1	C10	121.427
H8	C10	H9	106.491	H8	C10	C13	112.039
H9	C10	C13	112.413	C10	C13	H11	109.289
C10	C13	H12	112.833	C10	C13	C16	105.284
H11	C13	H12	107.282	H11	C13	C16	109.270
H12	C13	C16	112.830	C13	C16	H14	111.820
C13	C16	H15	112.189	H14	C16	H15	106.584

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)

using model chemistry: HF/daug-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	1.519
2	H	0.839
3	C	-0.713
4	H	0.383
5	H	0.156
6	H	0.283
7	C	-1.446
8	H	0.209
9	H	0.152
10	C	-1.124
11	H	0.479
12	H	0.325
13	C	-0.913
14	H	0.306
15	H	0.175
16	C	-0.630

	x	y	z	Total
	-0.125	-0.218	0.075	0.262
CHELPG
AIM
ESP

	x	y	z
x	11.389	0.855	0.012
y	0.855	10.567	-0.061
z	0.012	-0.061	8.035

<r²>	169.414
(<r²>)^1/2	13.016

All results from a given calculation for C6H10 (Cyclopentene, 1-methyl-)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₀ (Cyclopentene, 1-methyl-)