CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-390.202990
Energy at 298.15K	-390.223905
Nuclear repulsion energy	593.849919

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2965	0.00
2	A₁	2947	2929	0.00
3	A₁	1442	1434	0.00
4	A₁	1025	1019	0.00
5	A₁	751	747	0.00
6	A₂	1090	1084	0.00
7	E	2952	2935	0.00
7	E	2952	2935	0.00
8	E	1403	1395	0.00
8	E	1403	1395	0.00
9	E	1358	1351	0.00
9	E	1358	1351	0.00
10	E	1195	1188	0.00
10	E	1195	1188	0.00
11	E	914	909	0.00
11	E	914	909	0.00
12	E	409	407	0.00
12	E	409	407	0.00
13	T₁	2996	2978	0.00
13	T₁	2996	2978	0.00
13	T₁	2996	2978	0.00
14	T₁	1292	1284	0.00
14	T₁	1292	1284	0.00
14	T₁	1292	1284	0.00
15	T₁	1278	1271	0.00
15	T₁	1278	1271	0.00
15	T₁	1278	1271	0.00
16	T₁	1094	1087	0.00
16	T₁	1094	1087	0.00
16	T₁	1094	1087	0.00
17	T₁	1042	1036	0.00
17	T₁	1042	1036	0.00
17	T₁	1042	1036	0.00
18	T₁	872	867	0.00
18	T₁	872	867	0.00
18	T₁	872	867	0.00
19	T₁	340	338	0.00
19	T₁	340	338	0.00
19	T₁	340	338	0.00
20	T₂	2998	2981	75.65
20	T₂	2998	2981	75.65
20	T₂	2998	2981	75.65
21	T₂	2973	2956	134.61
21	T₂	2973	2956	134.61
21	T₂	2973	2956	134.61
22	T₂	2950	2933	31.48
22	T₂	2950	2933	31.48
22	T₂	2950	2933	31.48
23	T₂	1419	1411	10.06
23	T₂	1419	1411	10.06
23	T₂	1419	1411	10.06
24	T₂	1334	1326	0.03
24	T₂	1334	1326	0.03
24	T₂	1334	1326	0.03
25	T₂	1296	1288	0.17
25	T₂	1296	1288	0.17
25	T₂	1296	1288	0.17
26	T₂	1089	1083	2.70
26	T₂	1089	1083	2.70
26	T₂	1089	1083	2.70
27	T₂	965	959	1.29
27	T₂	965	959	1.29
27	T₂	965	959	1.29
28	T₂	815	811	0.43
28	T₂	815	811	0.43
28	T₂	815	811	0.43
29	T₂	643	639	0.00
29	T₂	643	639	0.00
29	T₂	643	639	0.00
30	T₂	450	448	0.12
30	T₂	450	448	0.12
30	T₂	450	448	0.12

Unscaled Zero Point Vibrational Energy (zpe) 52119.2 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 51816.9 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 PBEPBE/cc-pVDZ

A	B	C
0.05575	0.05575	0.05575

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	0.893	0.893
C2	-0.893	-0.893	0.893
C3	-0.893	0.893	-0.893
C4	0.893	-0.893	-0.893
C5	0.000	0.000	1.781
C6	0.000	0.000	-1.781
C7	0.000	1.781	0.000
C8	0.000	-1.781	0.000
C9	1.781	0.000	0.000
C10	-1.781	0.000	0.000
H11	1.534	1.534	1.534
H12	-1.534	-1.534	1.534
H13	-1.534	1.534	-1.534
H14	1.534	-1.534	-1.534
H15	2.444	-0.631	0.631
H16	2.444	0.631	-0.631
H17	-2.444	-0.631	-0.631
H18	-2.444	0.631	0.631
H19	-0.631	2.444	0.631
H20	0.631	2.444	-0.631
H21	0.631	-2.444	0.631
H22	-0.631	-2.444	-0.631
H23	-0.631	0.631	2.444
H24	0.631	-0.631	2.444
H25	0.631	0.631	-2.444
H26	-0.631	-0.631	-2.444

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		2.5247	2.5247	2.5247	1.5438	2.9569	1.5438	2.9569	1.5438	2.9569	1.1111	3.4914	3.4914	3.4914	2.1905	2.1905	3.9723	3.3575	2.1905	2.1905	3.3575	3.9723	2.1905	2.1905	3.3575	3.9723
C2	2.5247		2.5247	2.5247	1.5438	2.9569	2.9569	1.5438	2.9569	1.5438	3.4914	1.1111	3.4914	3.4914	3.3575	3.9723	2.1905	2.1905	3.3575	3.9723	2.1905	2.1905	2.1905	2.1905	3.9723	3.3575
C3	2.5247	2.5247		2.5247	2.9569	1.5438	1.5438	2.9569	2.9569	1.5438	3.4914	3.4914	1.1111	3.4914	3.9723	3.3575	2.1905	2.1905	2.1905	2.1905	3.9723	3.3575	3.3575	3.9723	2.1905	2.1905
C4	2.5247	2.5247	2.5247		2.9569	1.5438	2.9569	1.5438	1.5438	2.9569	3.4914	3.4914	3.4914	1.1111	2.1905	2.1905	3.3575	3.9723	3.9723	3.3575	2.1905	2.1905	3.9723	3.3575	2.1905	2.1905
C5	1.5438	1.5438	2.9569	2.9569		3.5627	2.5192	2.5192	2.5192	2.5192	2.1836	2.1836	3.9623	3.9623	2.7743	3.4919	3.4919	2.7743	2.7743	3.4919	2.7743	3.4919	1.1119	1.1119	4.3190	4.3190
C6	2.9569	2.9569	1.5438	1.5438	3.5627		2.5192	2.5192	2.5192	2.5192	3.9623	3.9623	2.1836	2.1836	3.4919	2.7743	2.7743	3.4919	3.4919	2.7743	3.4919	2.7743	4.3190	4.3190	1.1119	1.1119
C7	1.5438	2.9569	1.5438	2.9569	2.5192	2.5192		3.5627	2.5192	2.5192	2.1836	3.9623	2.1836	3.9623	3.4919	2.7743	3.4919	2.7743	1.1119	1.1119	4.3190	4.3190	2.7743	3.4919	2.7743	3.4919
C8	2.9569	1.5438	2.9569	1.5438	2.5192	2.5192	3.5627		2.5192	2.5192	3.9623	2.1836	3.9623	2.1836	2.7743	3.4919	2.7743	3.4919	4.3190	4.3190	1.1119	1.1119	3.4919	2.7743	3.4919	2.7743
C9	1.5438	2.9569	2.9569	1.5438	2.5192	2.5192	2.5192	2.5192		3.5627	2.1836	3.9623	3.9623	2.1836	1.1119	1.1119	4.3190	4.3190	3.4919	2.7743	2.7743	3.4919	3.4919	2.7743	2.7743	3.4919
C10	2.9569	1.5438	1.5438	2.9569	2.5192	2.5192	2.5192	2.5192	3.5627		3.9623	2.1836	2.1836	3.9623	4.3190	4.3190	1.1119	1.1119	2.7743	3.4919	3.4919	2.7743	2.7743	3.4919	3.4919	2.7743
H11	1.1111	3.4914	3.4914	3.4914	2.1836	3.9623	2.1836	3.9623	2.1836	3.9623		4.3392	4.3392	4.3392	2.5164	2.5164	5.0205	4.1785	2.5164	2.5164	4.1785	5.0205	2.5164	2.5164	4.1785	5.0205
H12	3.4914	1.1111	3.4914	3.4914	2.1836	3.9623	3.9623	2.1836	3.9623	2.1836	4.3392		4.3392	4.3392	4.1785	5.0205	2.5164	2.5164	4.1785	5.0205	2.5164	2.5164	2.5164	2.5164	5.0205	4.1785
H13	3.4914	3.4914	1.1111	3.4914	3.9623	2.1836	2.1836	3.9623	3.9623	2.1836	4.3392	4.3392		4.3392	5.0205	4.1785	2.5164	2.5164	2.5164	2.5164	5.0205	4.1785	4.1785	5.0205	2.5164	2.5164
H14	3.4914	3.4914	3.4914	1.1111	3.9623	2.1836	3.9623	2.1836	2.1836	3.9623	4.3392	4.3392	4.3392		2.5164	2.5164	4.1785	5.0205	5.0205	4.1785	2.5164	2.5164	5.0205	4.1785	2.5164	2.5164
H15	2.1905	3.3575	3.9723	2.1905	2.7743	3.4919	3.4919	2.7743	1.1119	4.3190	2.5164	4.1785	5.0205	2.5164		1.7850	5.0492	5.0492	4.3495	3.7869	2.5645	3.7869	3.7869	2.5645	3.7869	4.3495
H16	2.1905	3.9723	3.3575	2.1905	3.4919	2.7743	2.7743	3.4919	1.1119	4.3190	2.5164	5.0205	4.1785	2.5164	1.7850		5.0492	5.0492	3.7869	2.5645	3.7869	4.3495	4.3495	3.7869	2.5645	3.7869
H17	3.9723	2.1905	2.1905	3.3575	3.4919	2.7743	3.4919	2.7743	4.3190	1.1119	5.0205	2.5164	2.5164	4.1785	5.0492	5.0492		1.7850	3.7869	4.3495	3.7869	2.5645	3.7869	4.3495	3.7869	2.5645
H18	3.3575	2.1905	2.1905	3.9723	2.7743	3.4919	2.7743	3.4919	4.3190	1.1119	4.1785	2.5164	2.5164	5.0205	5.0492	5.0492	1.7850		2.5645	3.7869	4.3495	3.7869	2.5645	3.7869	4.3495	3.7869
H19	2.1905	3.3575	2.1905	3.9723	2.7743	3.4919	1.1119	4.3190	3.4919	2.7743	2.5164	4.1785	2.5164	5.0205	4.3495	3.7869	3.7869	2.5645		1.7850	5.0492	5.0492	2.5645	3.7869	3.7869	4.3495
H20	2.1905	3.9723	2.1905	3.3575	3.4919	2.7743	1.1119	4.3190	2.7743	3.4919	2.5164	5.0205	2.5164	4.1785	3.7869	2.5645	4.3495	3.7869	1.7850		5.0492	5.0492	3.7869	4.3495	2.5645	3.7869
H21	3.3575	2.1905	3.9723	2.1905	2.7743	3.4919	4.3190	1.1119	2.7743	3.4919	4.1785	2.5164	5.0205	2.5164	2.5645	3.7869	3.7869	4.3495	5.0492	5.0492		1.7850	3.7869	2.5645	4.3495	3.7869
H22	3.9723	2.1905	3.3575	2.1905	3.4919	2.7743	4.3190	1.1119	3.4919	2.7743	5.0205	2.5164	4.1785	2.5164	3.7869	4.3495	2.5645	3.7869	5.0492	5.0492	1.7850		4.3495	3.7869	3.7869	2.5645
H23	2.1905	2.1905	3.3575	3.9723	1.1119	4.3190	2.7743	3.4919	3.4919	2.7743	2.5164	2.5164	4.1785	5.0205	3.7869	4.3495	3.7869	2.5645	2.5645	3.7869	3.7869	4.3495		1.7850	5.0492	5.0492
H24	2.1905	2.1905	3.9723	3.3575	1.1119	4.3190	3.4919	2.7743	2.7743	3.4919	2.5164	2.5164	5.0205	4.1785	2.5645	3.7869	4.3495	3.7869	3.7869	4.3495	2.5645	3.7869	1.7850		5.0492	5.0492
H25	3.3575	3.9723	2.1905	2.1905	4.3190	1.1119	2.7743	3.4919	2.7743	3.4919	4.1785	5.0205	2.5164	2.5164	3.7869	2.5645	3.7869	4.3495	3.7869	2.5645	4.3495	3.7869	5.0492	5.0492		1.7850
H26	3.9723	3.3575	2.1905	2.1905	4.3190	1.1119	3.4919	2.7743	3.4919	2.7743	5.0205	4.1785	2.5164	2.5164	4.3495	3.7869	2.5645	3.7869	4.3495	3.7869	3.7869	2.5645	5.0492	5.0492	1.7850

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.707	C1	C5	H23	110.080
C1	C5	H24	110.080	C1	C7	C3	109.707
C1	C7	H19	110.080	C1	C7	H20	110.080
C1	C9	C4	109.707	C1	C9	H15	110.080
C1	C9	H16	110.080	C2	C5	H23	110.080
C2	C5	H24	110.080	C2	C8	C4	109.707
C2	C8	H21	110.080	C2	C8	H22	110.080
C2	C10	C3	109.707	C2	C10	H17	110.080
C2	C10	H18	110.080	C3	C6	C4	109.707
C3	C6	H25	110.080	C3	C6	H26	110.080
C3	C7	H19	110.080	C3	C7	H20	110.080
C3	C10	H17	110.080	C3	C10	H18	110.080
C4	C6	H25	110.080	C4	C6	H26	110.080
C4	C8	H21	110.080	C4	C8	H22	110.080
C4	C9	H15	110.080	C4	C9	H16	110.080
C5	C1	C7	109.353	C5	C1	C9	109.353
C5	C1	H11	109.589	C5	C2	C8	109.353
C5	C2	C10	109.353	C5	C2	H12	109.589
C6	C3	C7	109.353	C6	C3	C10	109.353
C6	C3	H13	109.589	C6	C4	C8	109.353
C6	C4	C9	109.353	C6	C4	H14	109.589
C7	C1	C9	109.353	C7	C1	H11	109.589
C7	C3	C10	109.353	C7	C3	H13	109.589
C8	C2	C10	109.353	C8	C2	H12	109.589
C8	C4	C9	109.353	C8	C4	H14	109.589
C9	C1	H11	109.589	C9	C4	H14	109.589
C10	C2	H12	109.589	C10	C3	H13	109.589
H15	C9	H16	106.775	H17	C10	H18	106.775
H19	C7	H20	106.775	H21	C8	H22	106.775
H23	C5	H24	106.775	H25	C6	H26	106.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.094
2	C	-0.094
3	C	-0.094
4	C	-0.094
5	C	0.076
6	C	0.076
7	C	0.076
8	C	0.076
9	C	0.076
10	C	0.076
11	H	-0.026
12	H	-0.026
13	H	-0.026
14	H	-0.026
15	H	0.002
16	H	0.002
17	H	0.002
18	H	0.002
19	H	0.002
20	H	0.002
21	H	0.002
22	H	0.002
23	H	0.002
24	H	0.002
25	H	0.002
26	H	0.002

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	-63.866	0.000	0.000
y	0.000	-63.866	0.000
z	0.000	0.000	-63.866

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	15.357	0.000	0.000
y	0.000	15.357	0.000
z	0.000	0.000	15.357

<r²> (average value of r²) Å²

<r²>	320.997
(<r²>)^1/2	17.916

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)