CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	TD	¹A₁

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-66.062959
Energy at 298.15K	-66.084056
Nuclear repulsion energy	316.098939

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3014	2937	0.00
2	A₁	2964	2888	0.00
3	A₁	1542	1503	0.00
4	A₁	1047	1021	0.00
5	A₁	738	719	0.00
6	A₂	1131	1102	0.00
7	E	2968	2893	0.00
7	E	2968	2893	0.00
8	E	1509	1470	0.00
8	E	1509	1470	0.00
9	E	1399	1363	0.00
9	E	1399	1363	0.00
10	E	1235	1203	0.00
10	E	1235	1203	0.00
11	E	913	890	0.00
11	E	913	890	0.00
12	E	410	400	0.00
12	E	410	400	0.00
13	T₁	3015	2939	0.00
13	T₁	3015	2939	0.00
13	T₁	3015	2939	0.00
14	T₁	1365	1330	0.00
14	T₁	1365	1330	0.00
14	T₁	1365	1330	0.00
15	T₁	1313	1279	0.00
15	T₁	1313	1279	0.00
15	T₁	1313	1279	0.00
16	T₁	1131	1102	0.00
16	T₁	1131	1102	0.00
16	T₁	1131	1102	0.00
17	T₁	1056	1029	0.00
17	T₁	1056	1029	0.00
17	T₁	1056	1029	0.00
18	T₁	907	884	0.00
18	T₁	907	884	0.00
18	T₁	907	884	0.00
19	T₁	335	326	0.00
19	T₁	335	326	0.00
19	T₁	335	326	0.00
20	T₂	3025	2948	132.51
20	T₂	3025	2948	132.51
20	T₂	3025	2948	132.51
21	T₂	2997	2920	218.12
21	T₂	2997	2920	218.12
21	T₂	2997	2920	218.12
22	T₂	2967	2891	37.28
22	T₂	2967	2891	37.28
22	T₂	2967	2891	37.28
23	T₂	1521	1482	11.79
23	T₂	1521	1482	11.79
23	T₂	1521	1482	11.79
24	T₂	1390	1354	0.01
24	T₂	1390	1354	0.01
24	T₂	1390	1354	0.01
25	T₂	1331	1297	0.49
25	T₂	1331	1297	0.49
25	T₂	1331	1297	0.49
26	T₂	1122	1093	4.22
26	T₂	1122	1093	4.22
26	T₂	1122	1093	4.22
27	T₂	982	957	1.59
27	T₂	982	957	1.59
27	T₂	982	957	1.59
28	T₂	802	782	1.16
28	T₂	802	782	1.16
28	T₂	802	782	1.16
29	T₂	653	636	0.01
29	T₂	653	636	0.01
29	T₂	653	636	0.01
30	T₂	451	440	0.06
30	T₂	451	440	0.06
30	T₂	451	440	0.06

Unscaled Zero Point Vibrational Energy (zpe) 53195.0 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 51838.6 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 B3LYP/CEP-121G

A	B	C
0.05470	0.05470	0.05470

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.903	0.903	0.903
C2	-0.903	-0.903	0.903
C3	-0.903	0.903	-0.903
C4	0.903	-0.903	-0.903
C5	0.000	0.000	1.802
C6	0.000	0.000	-1.802
C7	0.000	1.802	0.000
C8	0.000	-1.802	0.000
C9	1.802	0.000	0.000
C10	-1.802	0.000	0.000
H11	1.539	1.539	1.539
H12	-1.539	-1.539	1.539
H13	-1.539	1.539	-1.539
H14	1.539	-1.539	-1.539
H15	2.457	-0.626	0.626
H16	2.457	0.626	-0.626
H17	-2.457	-0.626	-0.626
H18	-2.457	0.626	0.626
H19	-0.626	2.457	0.626
H20	0.626	2.457	-0.626
H21	0.626	-2.457	0.626
H22	-0.626	-2.457	-0.626
H23	-0.626	0.626	2.457
H24	0.626	-0.626	2.457
H25	0.626	0.626	-2.457
H26	-0.626	-0.626	-2.457

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		2.5540	2.5540	2.5540	1.5615	2.9909	1.5615	2.9909	1.5615	2.9909	1.1009	3.5109	3.5109	3.5109	2.1978	2.1978	3.9959	3.3832	2.1978	2.1978	3.3832	3.9959	2.1978	2.1978	3.3832	3.9959
C2	2.5540		2.5540	2.5540	1.5615	2.9909	2.9909	1.5615	2.9909	1.5615	3.5109	1.1009	3.5109	3.5109	3.3832	3.9959	2.1978	2.1978	3.3832	3.9959	2.1978	2.1978	2.1978	2.1978	3.9959	3.3832
C3	2.5540	2.5540		2.5540	2.9909	1.5615	1.5615	2.9909	2.9909	1.5615	3.5109	3.5109	1.1009	3.5109	3.9959	3.3832	2.1978	2.1978	2.1978	2.1978	3.9959	3.3832	3.3832	3.9959	2.1978	2.1978
C4	2.5540	2.5540	2.5540		2.9909	1.5615	2.9909	1.5615	1.5615	2.9909	3.5109	3.5109	3.5109	1.1009	2.1978	2.1978	3.3832	3.9959	3.9959	3.3832	2.1978	2.1978	3.9959	3.3832	2.1978	2.1978
C5	1.5615	1.5615	2.9909	2.9909		3.6032	2.5478	2.5478	2.5478	2.5478	2.1917	2.1917	3.9864	3.9864	2.7952	3.5105	3.5105	2.7952	2.7952	3.5105	2.7952	3.5105	1.1016	1.1016	4.3500	4.3500
C6	2.9909	2.9909	1.5615	1.5615	3.6032		2.5478	2.5478	2.5478	2.5478	3.9864	3.9864	2.1917	2.1917	3.5105	2.7952	2.7952	3.5105	3.5105	2.7952	3.5105	2.7952	4.3500	4.3500	1.1016	1.1016
C7	1.5615	2.9909	1.5615	2.9909	2.5478	2.5478		3.6032	2.5478	2.5478	2.1917	3.9864	2.1917	3.9864	3.5105	2.7952	3.5105	2.7952	1.1016	1.1016	4.3500	4.3500	2.7952	3.5105	2.7952	3.5105
C8	2.9909	1.5615	2.9909	1.5615	2.5478	2.5478	3.6032		2.5478	2.5478	3.9864	2.1917	3.9864	2.1917	2.7952	3.5105	2.7952	3.5105	4.3500	4.3500	1.1016	1.1016	3.5105	2.7952	3.5105	2.7952
C9	1.5615	2.9909	2.9909	1.5615	2.5478	2.5478	2.5478	2.5478		3.6032	2.1917	3.9864	3.9864	2.1917	1.1016	1.1016	4.3500	4.3500	3.5105	2.7952	2.7952	3.5105	3.5105	2.7952	2.7952	3.5105
C10	2.9909	1.5615	1.5615	2.9909	2.5478	2.5478	2.5478	2.5478	3.6032		3.9864	2.1917	2.1917	3.9864	4.3500	4.3500	1.1016	1.1016	2.7952	3.5105	3.5105	2.7952	2.7952	3.5105	3.5105	2.7952
H11	1.1009	3.5109	3.5109	3.5109	2.1917	3.9864	2.1917	3.9864	2.1917	3.9864		4.3517	4.3517	4.3517	2.5223	2.5223	5.0337	4.1993	2.5223	2.5223	4.1993	5.0337	2.5223	2.5223	4.1993	5.0337
H12	3.5109	1.1009	3.5109	3.5109	2.1917	3.9864	3.9864	2.1917	3.9864	2.1917	4.3517		4.3517	4.3517	4.1993	5.0337	2.5223	2.5223	4.1993	5.0337	2.5223	2.5223	2.5223	2.5223	5.0337	4.1993
H13	3.5109	3.5109	1.1009	3.5109	3.9864	2.1917	2.1917	3.9864	3.9864	2.1917	4.3517	4.3517		4.3517	5.0337	4.1993	2.5223	2.5223	2.5223	2.5223	5.0337	4.1993	4.1993	5.0337	2.5223	2.5223
H14	3.5109	3.5109	3.5109	1.1009	3.9864	2.1917	3.9864	2.1917	2.1917	3.9864	4.3517	4.3517	4.3517		2.5223	2.5223	4.1993	5.0337	5.0337	4.1993	2.5223	2.5223	5.0337	4.1993	2.5223	2.5223
H15	2.1978	3.3832	3.9959	2.1978	2.7952	3.5105	3.5105	2.7952	1.1016	4.3500	2.5223	4.1993	5.0337	2.5223		1.7702	5.0718	5.0718	4.3605	3.7985	2.5902	3.7985	3.7985	2.5902	3.7985	4.3605
H16	2.1978	3.9959	3.3832	2.1978	3.5105	2.7952	2.7952	3.5105	1.1016	4.3500	2.5223	5.0337	4.1993	2.5223	1.7702		5.0718	5.0718	3.7985	2.5902	3.7985	4.3605	4.3605	3.7985	2.5902	3.7985
H17	3.9959	2.1978	2.1978	3.3832	3.5105	2.7952	3.5105	2.7952	4.3500	1.1016	5.0337	2.5223	2.5223	4.1993	5.0718	5.0718		1.7702	3.7985	4.3605	3.7985	2.5902	3.7985	4.3605	3.7985	2.5902
H18	3.3832	2.1978	2.1978	3.9959	2.7952	3.5105	2.7952	3.5105	4.3500	1.1016	4.1993	2.5223	2.5223	5.0337	5.0718	5.0718	1.7702		2.5902	3.7985	4.3605	3.7985	2.5902	3.7985	4.3605	3.7985
H19	2.1978	3.3832	2.1978	3.9959	2.7952	3.5105	1.1016	4.3500	3.5105	2.7952	2.5223	4.1993	2.5223	5.0337	4.3605	3.7985	3.7985	2.5902		1.7702	5.0718	5.0718	2.5902	3.7985	3.7985	4.3605
H20	2.1978	3.9959	2.1978	3.3832	3.5105	2.7952	1.1016	4.3500	2.7952	3.5105	2.5223	5.0337	2.5223	4.1993	3.7985	2.5902	4.3605	3.7985	1.7702		5.0718	5.0718	3.7985	4.3605	2.5902	3.7985
H21	3.3832	2.1978	3.9959	2.1978	2.7952	3.5105	4.3500	1.1016	2.7952	3.5105	4.1993	2.5223	5.0337	2.5223	2.5902	3.7985	3.7985	4.3605	5.0718	5.0718		1.7702	3.7985	2.5902	4.3605	3.7985
H22	3.9959	2.1978	3.3832	2.1978	3.5105	2.7952	4.3500	1.1016	3.5105	2.7952	5.0337	2.5223	4.1993	2.5223	3.7985	4.3605	2.5902	3.7985	5.0718	5.0718	1.7702		4.3605	3.7985	3.7985	2.5902
H23	2.1978	2.1978	3.3832	3.9959	1.1016	4.3500	2.7952	3.5105	3.5105	2.7952	2.5223	2.5223	4.1993	5.0337	3.7985	4.3605	3.7985	2.5902	2.5902	3.7985	3.7985	4.3605		1.7702	5.0718	5.0718
H24	2.1978	2.1978	3.9959	3.3832	1.1016	4.3500	3.5105	2.7952	2.7952	3.5105	2.5223	2.5223	5.0337	4.1993	2.5902	3.7985	4.3605	3.7985	3.7985	4.3605	2.5902	3.7985	1.7702		5.0718	5.0718
H25	3.3832	3.9959	2.1978	2.1978	4.3500	1.1016	2.7952	3.5105	2.7952	3.5105	4.1993	5.0337	2.5223	2.5223	3.7985	2.5902	3.7985	4.3605	3.7985	2.5902	4.3605	3.7985	5.0718	5.0718		1.7702
H26	3.9959	3.3832	2.1978	2.1978	4.3500	1.1016	3.5105	2.7952	3.5105	2.7952	5.0337	4.1993	2.5223	2.5223	4.3605	3.7985	2.5902	3.7985	4.3605	3.7985	3.7985	2.5902	5.0718	5.0718	1.7702

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.733	C1	C5	H23	110.036
C1	C5	H24	110.036	C1	C7	C3	109.733
C1	C7	H19	110.036	C1	C7	H20	110.036
C1	C9	C4	109.733	C1	C9	H15	110.036
C1	C9	H16	110.036	C2	C5	H23	110.036
C2	C5	H24	110.036	C2	C8	C4	109.733
C2	C8	H21	110.036	C2	C8	H22	110.036
C2	C10	C3	109.733	C2	C10	H17	110.036
C2	C10	H18	110.036	C3	C6	C4	109.733
C3	C6	H25	110.036	C3	C6	H26	110.036
C3	C7	H19	110.036	C3	C7	H20	110.036
C3	C10	H17	110.036	C3	C10	H18	110.036
C4	C6	H25	110.036	C4	C6	H26	110.036
C4	C8	H21	110.036	C4	C8	H22	110.036
C4	C9	H15	110.036	C4	C9	H16	110.036
C5	C1	C7	109.340	C5	C1	C9	109.340
C5	C1	H11	109.602	C5	C2	C8	109.340
C5	C2	C10	109.340	C5	C2	H12	109.602
C6	C3	C7	109.340	C6	C3	C10	109.340
C6	C3	H13	109.602	C6	C4	C8	109.340
C6	C4	C9	109.340	C6	C4	H14	109.602
C7	C1	C9	109.340	C7	C1	H11	109.602
C7	C3	C10	109.340	C7	C3	H13	109.602
C8	C2	C10	109.340	C8	C2	H12	109.602
C8	C4	C9	109.340	C8	C4	H14	109.602
C9	C1	H11	109.602	C9	C4	H14	109.602
C10	C2	H12	109.602	C10	C3	H13	109.602
H15	C9	H16	106.925	H17	C10	H18	106.925
H19	C7	H20	106.925	H21	C8	H22	106.925
H23	C5	H24	106.925	H25	C6	H26	106.925

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.025
2	C	0.025
3	C	0.025
4	C	0.025
5	C	-0.348
6	C	-0.348
7	C	-0.348
8	C	-0.348
9	C	-0.348
10	C	-0.348
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.122
22	H	0.122
23	H	0.122
24	H	0.122
25	H	0.122
26	H	0.122

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-64.355	0.000	0.000
y	0.000	-64.355	0.000
z	0.000	0.000	-64.355

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.469	0.000	0.000
y	0.000	15.469	0.000
z	0.000	0.000	15.469

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/CEP-121G

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 C10H16 (adamantane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)