CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C*V	¹Σ

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-386.239420
Energy at 298.15K	-386.231408
HF Energy	-384.402025
Nuclear repulsion energy	505.608306

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3351	3351	0.05	480.10	0.01	0.01
2	A₁	3335	3335	105.85	23.72	0.39	0.56
3	A₁	3315	3315	0.86	110.53	0.73	0.84
4	A₁	3235	3235	35.14	62.93	0.41	0.59
5	A₁	1872	1872	1.65	33.46	0.06	0.11
6	A₁	1567	1567	2.87	18.16	0.10	0.18
7	A₁	1547	1547	10.73	3.13	0.01	0.02
8	A₁	1360	1360	0.46	7.61	0.08	0.16
9	A₁	1298	1298	0.14	21.17	0.75	0.86
10	A₁	1008	1008	6.91	1.61	0.25	0.39
11	A₁	892	892	5.18	3.23	0.00	0.00
12	A₁	819	819	0.02	30.46	0.01	0.02
13	A₁	483	483	0.16	1.87	0.54	0.70
14	A₂	1242	1242	0.00	0.00	0.00	0.00
15	A₂	1091	1091	0.00	0.00	0.00	0.00
16	A₂	834	834	0.00	0.00	0.00	0.00
17	A₂	617	617	0.00	0.00	0.00	0.00
18	A₂	304	304	0.00	0.00	0.00	0.00
19	E	3345	3345	77.51	91.23	0.75	0.86
19	E	3345	3345	77.51	91.23	0.75	0.86
20	E	3322	3322	4.34	149.44	0.75	0.86
20	E	3322	3322	4.34	149.44	0.75	0.86
21	E	3307	3307	0.13	4.41	0.75	0.86
21	E	3307	3307	0.13	4.41	0.75	0.86
22	E	1876	1876	3.14	2.25	0.75	0.86
22	E	1876	1876	3.14	2.25	0.75	0.86
23	E	1557	1557	0.51	10.28	0.75	0.86
23	E	1557	1557	0.51	10.28	0.75	0.86
24	E	1495	1495	0.05	2.18	0.75	0.86
24	E	1495	1495	0.05	2.18	0.75	0.86
25	E	1468	1468	0.00	7.80	0.75	0.86
25	E	1468	1468	0.00	7.80	0.75	0.86
26	E	1330	1330	0.01	1.90	0.75	0.86
26	E	1330	1330	0.01	1.90	0.75	0.86
27	E	1173	1173	4.94	2.77	0.75	0.86
27	E	1173	1173	4.94	2.77	0.75	0.86
28	E	1128	1128	8.47	6.93	0.75	0.86
28	E	1128	1128	8.47	6.93	0.75	0.86
29	E	1097	1097	0.01	0.15	0.75	0.86
29	E	1097	1097	0.01	0.15	0.75	0.86
30	E	1046	1046	1.28	1.43	0.75	0.86
30	E	1046	1046	1.28	1.43	0.75	0.86
31	E	918	918	21.06	3.74	0.75	0.86
31	E	918	918	21.06	3.74	0.75	0.86
32	E	820	820	35.93	10.15	0.75	0.86
32	E	820	820	35.93	10.15	0.75	0.86
33	E	743	743	9.39	0.58	0.75	0.86
33	E	743	743	9.39	0.58	0.75	0.86
34	E	653	653	0.96	1.66	0.75	0.86
34	E	653	653	0.96	1.66	0.75	0.86
35	E	384	384	0.91	9.06	0.75	0.86
35	E	384	384	0.91	9.06	0.75	0.86
36	E	271	271	1.97	4.11	0.75	0.86
36	E	271	271	1.97	4.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 40018.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40018.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CBS-Q

A	B	C
0.06360	0.05464	0.05464

See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Point Group is C_3v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.542
H2	0.000	0.000	2.628
C3	0.000	1.446	1.070
C4	1.252	-0.723	1.070
C5	-1.252	-0.723	1.070
C6	0.000	1.802	-0.205
C7	1.560	-0.901	-0.205
C8	-1.560	-0.901	-0.205
C9	0.000	0.877	-1.368
C10	0.760	-0.439	-1.368
C11	-0.760	-0.439	-1.368
H12	0.000	2.215	1.828
H13	1.918	-1.107	1.828
H14	-1.918	-1.107	1.828
H15	0.000	2.853	-0.451
H16	2.471	-1.427	-0.451
H17	-2.471	-1.427	-0.451
H18	0.000	1.383	-2.320
H19	1.197	-0.691	-2.320
H20	-1.197	-0.691	-2.320

Atom - Atom Distances (Å)

	C1	H2	C3	C4	C5	C6	C7	C8	C9	C10	C11	H12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.0855	1.5211	1.5211	1.5211	2.5099	2.5099	2.5099	3.0394	3.0394	3.0394	2.2331	2.2331	2.2331	3.4802	3.4802	3.4802	4.1025	4.1025	4.1025
H2	1.0855		2.1251	2.1251	2.1251	3.3573	3.3573	3.3573	4.0907	4.0907	4.0907	2.3545	2.3545	2.3545	4.1972	4.1972	4.1972	5.1376	5.1376	5.1376
C3	1.5211	2.1251		2.5047	2.5047	1.3243	3.0935	3.0935	2.5038	3.1741	3.1741	1.0794	3.2822	3.2822	2.0721	4.0831	4.0831	3.3913	4.1833	4.1833
C4	1.5211	2.1251	2.5047		2.5047	3.0935	1.3243	3.0935	3.1741	2.5038	3.1741	3.2822	1.0794	3.2822	4.0831	2.0721	4.0831	4.1833	3.3913	4.1833
C5	1.5211	2.1251	2.5047	2.5047		3.0935	3.0935	1.3243	3.1741	3.1741	2.5038	3.2822	3.2822	1.0794	4.0831	4.0831	2.0721	4.1833	4.1833	3.3913
C6	2.5099	3.3573	1.3243	3.0935	3.0935		3.1207	3.1207	1.4854	2.6359	2.6359	2.0751	4.0344	4.0344	1.0797	4.0728	4.0728	2.1562	3.4818	3.4818
C7	2.5099	3.3573	3.0935	1.3243	3.0935	3.1207		3.1207	2.6359	1.4854	2.6359	4.0344	2.0751	4.0344	4.0728	1.0797	4.0728	3.4818	2.1562	3.4818
C8	2.5099	3.3573	3.0935	3.0935	1.3243	3.1207	3.1207		2.6359	2.6359	1.4854	4.0344	4.0344	2.0751	4.0728	4.0728	1.0797	3.4818	3.4818	2.1562
C9	3.0394	4.0907	2.5038	3.1741	3.1741	1.4854	2.6359	2.6359		1.5193	1.5193	3.4648	4.2229	4.2229	2.1785	3.5006	3.5006	1.0783	2.1912	2.1912
C10	3.0394	4.0907	3.1741	2.5038	3.1741	2.6359	1.4854	2.6359	1.5193		1.5193	4.2229	3.4648	4.2229	3.5006	2.1785	3.5006	2.1912	1.0783	2.1912
C11	3.0394	4.0907	3.1741	3.1741	2.5038	2.6359	2.6359	1.4854	1.5193	1.5193		4.2229	4.2229	3.4648	3.5006	3.5006	2.1785	2.1912	2.1912	1.0783
H12	2.2331	2.3545	1.0794	3.2822	3.2822	2.0751	4.0344	4.0344	3.4648	4.2229	4.2229		3.8359	3.8359	2.3667	4.9556	4.9556	4.2313	5.2049	5.2049
H13	2.2331	2.3545	3.2822	1.0794	3.2822	4.0344	2.0751	4.0344	4.2229	3.4648	4.2229	3.8359		3.8359	4.9556	2.3667	4.9556	5.2049	4.2313	5.2049
H14	2.2331	2.3545	3.2822	3.2822	1.0794	4.0344	4.0344	2.0751	4.2229	4.2229	3.4648	3.8359	3.8359		4.9556	4.9556	2.3667	5.2049	5.2049	4.2313
H15	3.4802	4.1972	2.0721	4.0831	4.0831	1.0797	4.0728	4.0728	2.1785	3.5006	3.5006	2.3667	4.9556	4.9556		4.9419	4.9419	2.3787	4.1826	4.1826
H16	3.4802	4.1972	4.0831	2.0721	4.0831	4.0728	1.0797	4.0728	3.5006	2.1785	3.5006	4.9556	2.3667	4.9556	4.9419		4.9419	4.1826	2.3787	4.1826
H17	3.4802	4.1972	4.0831	4.0831	2.0721	4.0728	4.0728	1.0797	3.5006	3.5006	2.1785	4.9556	4.9556	2.3667	4.9419	4.9419		4.1826	4.1826	2.3787
H18	4.1025	5.1376	3.3913	4.1833	4.1833	2.1562	3.4818	3.4818	1.0783	2.1912	2.1912	4.2313	5.2049	5.2049	2.3787	4.1826	4.1826		2.3950	2.3950
H19	4.1025	5.1376	4.1833	3.3913	4.1833	3.4818	2.1562	3.4818	2.1912	1.0783	2.1912	5.2049	4.2313	5.2049	4.1826	2.3787	4.1826	2.3950		2.3950
H20	4.1025	5.1376	4.1833	4.1833	3.3913	3.4818	3.4818	2.1562	2.1912	2.1912	1.0783	5.2049	5.2049	4.2313	4.1826	4.1826	2.3787	2.3950	2.3950

picture of bullvalene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C6	123.645	C1	C3	H12	117.333
C1	C4	C7	123.645	C1	C4	H13	117.333
C1	C5	C8	123.645	C1	C5	H14	117.333
H2	C1	C3	108.068	H2	C1	C4	108.068
H2	C1	C5	108.068	C3	C1	C4	110.838
C3	C1	C5	110.838	C3	C6	C9	125.932
C3	C6	H15	118.713	C4	C1	C5	110.838
C4	C7	C10	125.932	C4	C7	H16	118.713
C5	C8	C11	125.932	C5	C8	H17	118.713
C6	C3	H12	119.022	C6	C9	C10	122.616
C6	C9	C11	122.616	C6	C9	H18	113.550
C7	C4	H13	119.021	C7	C10	C9	122.616
C7	C10	C11	122.616	C7	C10	H19	113.550
C8	C5	H14	119.021	C8	C11	C9	122.616
C8	C11	C10	122.616	C8	C11	H20	113.550
C9	C6	H15	115.355	C9	C10	H19	113.956
C9	C11	H20	113.956	C10	C7	H16	115.355
C10	C9	H18	113.956	C10	C11	H20	113.956
C11	C8	H17	115.355	C11	C9	H18	113.956
C11	C10	H19	113.956

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₀ (bullvalene)

using model chemistry: CBS-Q

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

All results from a given calculation for C10H10 (bullvalene)

using model chemistry: CBS-Q

States and conformations

All results from a given calculation for C₁₀H₁₀ (bullvalene)