CCCBDB calculation results Page

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

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-390.656208
Energy at 298.15K	-390.677258
Nuclear repulsion energy	591.989326

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2951	0.00
2	A₁	3021	2904	0.00
3	A₁	1542	1483	0.00
4	A₁	1054	1014	0.00
5	A₁	751	722	0.00
6	A₂	1138	1094	0.00
7	E	3025	2907	0.00
7	E	3025	2907	0.00
8	E	1512	1453	0.00
8	E	1512	1453	0.00
9	E	1407	1352	0.00
9	E	1407	1352	0.00
10	E	1245	1197	0.00
10	E	1245	1197	0.00
11	E	929	893	0.00
11	E	929	893	0.00
12	E	414	398	0.00
12	E	414	398	0.00
13	T₁	3073	2953	0.00
13	T₁	3073	2953	0.00
13	T₁	3073	2953	0.00
14	T₁	1374	1320	0.00
14	T₁	1374	1320	0.00
14	T₁	1374	1320	0.00
15	T₁	1326	1274	0.00
15	T₁	1326	1274	0.00
15	T₁	1326	1274	0.00
16	T₁	1147	1102	0.00
16	T₁	1147	1102	0.00
16	T₁	1147	1102	0.00
17	T₁	1073	1032	0.00
17	T₁	1073	1032	0.00
17	T₁	1073	1032	0.00
18	T₁	907	871	0.00
18	T₁	907	871	0.00
18	T₁	907	871	0.00
19	T₁	336	323	0.00
19	T₁	336	323	0.00
19	T₁	336	323	0.00
20	T₂	3082	2963	101.10
20	T₂	3082	2963	101.10
20	T₂	3082	2963	101.10
21	T₂	3053	2934	208.95
21	T₂	3053	2934	208.95
21	T₂	3053	2934	208.95
22	T₂	3023	2906	41.73
22	T₂	3023	2906	41.73
22	T₂	3023	2906	41.73
23	T₂	1523	1464	15.41
23	T₂	1523	1464	15.41
23	T₂	1523	1464	15.41
24	T₂	1399	1345	1.32
24	T₂	1399	1345	1.32
24	T₂	1399	1345	1.32
25	T₂	1344	1292	0.91
25	T₂	1344	1292	0.91
25	T₂	1344	1292	0.91
26	T₂	1133	1089	6.11
26	T₂	1133	1089	6.11
26	T₂	1133	1089	6.11
27	T₂	994	955	3.07
27	T₂	994	955	3.07
27	T₂	994	955	3.07
28	T₂	815	784	1.84
28	T₂	815	784	1.84
28	T₂	815	784	1.84
29	T₂	661	636	0.01
29	T₂	661	636	0.01
29	T₂	661	636	0.01
30	T₂	454	437	0.00
30	T₂	454	437	0.00
30	T₂	454	437	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53893.4 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 51802.4 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/LANL2DZ

A	B	C
0.05527	0.05527	0.05527

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.898	0.898	0.898
C2	-0.898	-0.898	0.898
C3	-0.898	0.898	-0.898
C4	0.898	-0.898	-0.898
C5	0.000	0.000	1.792
C6	0.000	0.000	-1.792
C7	0.000	1.792	0.000
C8	0.000	-1.792	0.000
C9	1.792	0.000	0.000
C10	-1.792	0.000	0.000
H11	1.533	1.533	1.533
H12	-1.533	-1.533	1.533
H13	-1.533	1.533	-1.533
H14	1.533	-1.533	-1.533
H15	2.446	-0.626	0.626
H16	2.446	0.626	-0.626
H17	-2.446	-0.626	-0.626
H18	-2.446	0.626	0.626
H19	-0.626	2.446	0.626
H20	0.626	2.446	-0.626
H21	0.626	-2.446	0.626
H22	-0.626	-2.446	-0.626
H23	-0.626	0.626	2.446
H24	0.626	-0.626	2.446
H25	0.626	0.626	-2.446
H26	-0.626	-0.626	-2.446

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		2.5397	2.5397	2.5397	1.5528	2.9743	1.5528	2.9743	1.5528	2.9743	1.0998	3.4958	3.4958	3.4958	2.1891	2.1891	3.9781	3.3661	2.1891	2.1891	3.3661	3.9781	2.1891	2.1891	3.3661	3.9781
C2	2.5397		2.5397	2.5397	1.5528	2.9743	2.9743	1.5528	2.9743	1.5528	3.4958	1.0998	3.4958	3.4958	3.3661	3.9781	2.1891	2.1891	3.3661	3.9781	2.1891	2.1891	2.1891	2.1891	3.9781	3.3661
C3	2.5397	2.5397		2.5397	2.9743	1.5528	1.5528	2.9743	2.9743	1.5528	3.4958	3.4958	1.0998	3.4958	3.9781	3.3661	2.1891	2.1891	2.1891	2.1891	3.9781	3.3661	3.3661	3.9781	2.1891	2.1891
C4	2.5397	2.5397	2.5397		2.9743	1.5528	2.9743	1.5528	1.5528	2.9743	3.4958	3.4958	3.4958	1.0998	2.1891	2.1891	3.3661	3.9781	3.9781	3.3661	2.1891	2.1891	3.9781	3.3661	2.1891	2.1891
C5	1.5528	1.5528	2.9743	2.9743		3.5833	2.5338	2.5338	2.5338	2.5338	2.1832	2.1832	3.9689	3.9689	2.7810	3.4955	3.4955	2.7810	2.7810	3.4955	2.7810	3.4955	1.1006	1.1006	4.3291	4.3291
C6	2.9743	2.9743	1.5528	1.5528	3.5833		2.5338	2.5338	2.5338	2.5338	3.9689	3.9689	2.1832	2.1832	3.4955	2.7810	2.7810	3.4955	3.4955	2.7810	3.4955	2.7810	4.3291	4.3291	1.1006	1.1006
C7	1.5528	2.9743	1.5528	2.9743	2.5338	2.5338		3.5833	2.5338	2.5338	2.1832	3.9689	2.1832	3.9689	3.4955	2.7810	3.4955	2.7810	1.1006	1.1006	4.3291	4.3291	2.7810	3.4955	2.7810	3.4955
C8	2.9743	1.5528	2.9743	1.5528	2.5338	2.5338	3.5833		2.5338	2.5338	3.9689	2.1832	3.9689	2.1832	2.7810	3.4955	2.7810	3.4955	4.3291	4.3291	1.1006	1.1006	3.4955	2.7810	3.4955	2.7810
C9	1.5528	2.9743	2.9743	1.5528	2.5338	2.5338	2.5338	2.5338		3.5833	2.1832	3.9689	3.9689	2.1832	1.1006	1.1006	4.3291	4.3291	3.4955	2.7810	2.7810	3.4955	3.4955	2.7810	2.7810	3.4955
C10	2.9743	1.5528	1.5528	2.9743	2.5338	2.5338	2.5338	2.5338	3.5833		3.9689	2.1832	2.1832	3.9689	4.3291	4.3291	1.1006	1.1006	2.7810	3.4955	3.4955	2.7810	2.7810	3.4955	3.4955	2.7810
H11	1.0998	3.4958	3.4958	3.4958	2.1832	3.9689	2.1832	3.9689	2.1832	3.9689		4.3357	4.3357	4.3357	2.5133	2.5133	5.0151	4.1807	2.5133	2.5133	4.1807	5.0151	2.5133	2.5133	4.1807	5.0151
H12	3.4958	1.0998	3.4958	3.4958	2.1832	3.9689	3.9689	2.1832	3.9689	2.1832	4.3357		4.3357	4.3357	4.1807	5.0151	2.5133	2.5133	4.1807	5.0151	2.5133	2.5133	2.5133	2.5133	5.0151	4.1807
H13	3.4958	3.4958	1.0998	3.4958	3.9689	2.1832	2.1832	3.9689	3.9689	2.1832	4.3357	4.3357		4.3357	5.0151	4.1807	2.5133	2.5133	2.5133	2.5133	5.0151	4.1807	4.1807	5.0151	2.5133	2.5133
H14	3.4958	3.4958	3.4958	1.0998	3.9689	2.1832	3.9689	2.1832	2.1832	3.9689	4.3357	4.3357	4.3357		2.5133	2.5133	4.1807	5.0151	5.0151	4.1807	2.5133	2.5133	5.0151	4.1807	2.5133	2.5133
H15	2.1891	3.3661	3.9781	2.1891	2.7810	3.4955	3.4955	2.7810	1.1006	4.3291	2.5133	4.1807	5.0151	2.5133		1.7699	5.0497	5.0497	4.3442	3.7836	2.5743	3.7836	3.7836	2.5743	3.7836	4.3442
H16	2.1891	3.9781	3.3661	2.1891	3.4955	2.7810	2.7810	3.4955	1.1006	4.3291	2.5133	5.0151	4.1807	2.5133	1.7699		5.0497	5.0497	3.7836	2.5743	3.7836	4.3442	4.3442	3.7836	2.5743	3.7836
H17	3.9781	2.1891	2.1891	3.3661	3.4955	2.7810	3.4955	2.7810	4.3291	1.1006	5.0151	2.5133	2.5133	4.1807	5.0497	5.0497		1.7699	3.7836	4.3442	3.7836	2.5743	3.7836	4.3442	3.7836	2.5743
H18	3.3661	2.1891	2.1891	3.9781	2.7810	3.4955	2.7810	3.4955	4.3291	1.1006	4.1807	2.5133	2.5133	5.0151	5.0497	5.0497	1.7699		2.5743	3.7836	4.3442	3.7836	2.5743	3.7836	4.3442	3.7836
H19	2.1891	3.3661	2.1891	3.9781	2.7810	3.4955	1.1006	4.3291	3.4955	2.7810	2.5133	4.1807	2.5133	5.0151	4.3442	3.7836	3.7836	2.5743		1.7699	5.0497	5.0497	2.5743	3.7836	3.7836	4.3442
H20	2.1891	3.9781	2.1891	3.3661	3.4955	2.7810	1.1006	4.3291	2.7810	3.4955	2.5133	5.0151	2.5133	4.1807	3.7836	2.5743	4.3442	3.7836	1.7699		5.0497	5.0497	3.7836	4.3442	2.5743	3.7836
H21	3.3661	2.1891	3.9781	2.1891	2.7810	3.4955	4.3291	1.1006	2.7810	3.4955	4.1807	2.5133	5.0151	2.5133	2.5743	3.7836	3.7836	4.3442	5.0497	5.0497		1.7699	3.7836	2.5743	4.3442	3.7836
H22	3.9781	2.1891	3.3661	2.1891	3.4955	2.7810	4.3291	1.1006	3.4955	2.7810	5.0151	2.5133	4.1807	2.5133	3.7836	4.3442	2.5743	3.7836	5.0497	5.0497	1.7699		4.3442	3.7836	3.7836	2.5743
H23	2.1891	2.1891	3.3661	3.9781	1.1006	4.3291	2.7810	3.4955	3.4955	2.7810	2.5133	2.5133	4.1807	5.0151	3.7836	4.3442	3.7836	2.5743	2.5743	3.7836	3.7836	4.3442		1.7699	5.0497	5.0497
H24	2.1891	2.1891	3.9781	3.3661	1.1006	4.3291	3.4955	2.7810	2.7810	3.4955	2.5133	2.5133	5.0151	4.1807	2.5743	3.7836	4.3442	3.7836	3.7836	4.3442	2.5743	3.7836	1.7699		5.0497	5.0497
H25	3.3661	3.9781	2.1891	2.1891	4.3291	1.1006	2.7810	3.4955	2.7810	3.4955	4.1807	5.0151	2.5133	2.5133	3.7836	2.5743	3.7836	4.3442	3.7836	2.5743	4.3442	3.7836	5.0497	5.0497		1.7699
H26	3.9781	3.3661	2.1891	2.1891	4.3291	1.1006	3.4955	2.7810	3.4955	2.7810	5.0151	4.1807	2.5133	2.5133	4.3442	3.7836	2.5743	3.7836	4.3442	3.7836	3.7836	2.5743	5.0497	5.0497	1.7699

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.723	C1	C5	H23	110.012
C1	C5	H24	110.012	C1	C7	C3	109.723
C1	C7	H19	110.012	C1	C7	H20	110.012
C1	C9	C4	109.723	C1	C9	H15	110.012
C1	C9	H16	110.012	C2	C5	H23	110.012
C2	C5	H24	110.012	C2	C8	C4	109.723
C2	C8	H21	110.012	C2	C8	H22	110.012
C2	C10	C3	109.723	C2	C10	H17	110.012
C2	C10	H18	110.012	C3	C6	C4	109.723
C3	C6	H25	110.012	C3	C6	H26	110.012
C3	C7	H19	110.012	C3	C7	H20	110.012
C3	C10	H17	110.012	C3	C10	H18	110.012
C4	C6	H25	110.012	C4	C6	H26	110.012
C4	C8	H21	110.012	C4	C8	H22	110.012
C4	C9	H15	110.012	C4	C9	H16	110.012
C5	C1	C7	109.345	C5	C1	C9	109.345
C5	C1	H11	109.597	C5	C2	C8	109.345
C5	C2	C10	109.345	C5	C2	H12	109.597
C6	C3	C7	109.345	C6	C3	C10	109.345
C6	C3	H13	109.597	C6	C4	C8	109.345
C6	C4	C9	109.345	C6	C4	H14	109.597
C7	C1	C9	109.345	C7	C1	H11	109.597
C7	C3	C10	109.345	C7	C3	H13	109.597
C8	C2	C10	109.345	C8	C2	H12	109.597
C8	C4	C9	109.345	C8	C4	H14	109.597
C9	C1	H11	109.597	C9	C4	H14	109.597
C10	C2	H12	109.597	C10	C3	H13	109.597
H15	C9	H16	107.033	H17	C10	H18	107.033
H19	C7	H20	107.033	H21	C8	H22	107.033
H23	C5	H24	107.033	H25	C6	H26	107.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.049
2	C	-0.049
3	C	-0.049
4	C	-0.049
5	C	-0.427
6	C	-0.427
7	C	-0.427
8	C	-0.427
9	C	-0.427
10	C	-0.427
11	H	0.167
12	H	0.167
13	H	0.167
14	H	0.167
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.174
21	H	0.174
22	H	0.174
23	H	0.174
24	H	0.174
25	H	0.174
26	H	0.174

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	-62.692	0.000	0.000
y	0.000	-62.692	0.000
z	0.000	0.000	-62.692

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	13.643	0.000	0.000
y	0.000	13.643	0.000
z	0.000	0.000	13.643

<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/LANL2DZ

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/LANL2DZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)