CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-389.063664
Energy at 298.15K	-389.085089
HF Energy	-388.026130
Nuclear repulsion energy	599.932501

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	2955	0.00
2	A₁	3163	2922	0.00
3	A₁	1633	1509	0.00
4	A₁	1120	1035	0.00
5	A₁	805	743	0.00
6	A₂	1200	1108	0.00
7	E	3164	2922	0.00
7	E	3164	2922	0.00
8	E	1596	1474	0.00
8	E	1596	1474	0.00
9	E	1511	1396	0.00
9	E	1511	1396	0.00
10	E	1321	1220	0.00
10	E	1321	1220	0.00
11	E	977	903	0.00
11	E	977	903	0.00
12	E	423	391	0.00
12	E	423	391	0.00
13	T₁	3203	2958	0.00
13	T₁	3203	2958	0.00
13	T₁	3203	2958	0.00
14	T₁	1449	1339	0.00
14	T₁	1449	1339	0.00
14	T₁	1449	1339	0.00
15	T₁	1423	1315	0.00
15	T₁	1423	1315	0.00
15	T₁	1423	1315	0.00
16	T₁	1211	1119	0.00
16	T₁	1211	1119	0.00
16	T₁	1211	1119	0.00
17	T₁	1129	1043	0.00
17	T₁	1129	1043	0.00
17	T₁	1129	1043	0.00
18	T₁	958	885	0.00
18	T₁	958	885	0.00
18	T₁	958	885	0.00
19	T₁	333	307	0.00
19	T₁	333	307	0.00
19	T₁	333	307	0.00
20	T₂	3211	2966	92.29
20	T₂	3211	2966	92.29
20	T₂	3211	2966	92.29
21	T₂	3186	2943	132.75
21	T₂	3186	2943	132.75
21	T₂	3186	2943	132.75
22	T₂	3163	2922	22.76
22	T₂	3163	2922	22.76
22	T₂	3163	2922	22.76
23	T₂	1610	1487	9.18
23	T₂	1610	1487	9.18
23	T₂	1610	1487	9.18
24	T₂	1492	1379	0.05
24	T₂	1492	1379	0.05
24	T₂	1492	1379	0.05
25	T₂	1457	1346	0.24
25	T₂	1457	1346	0.24
25	T₂	1457	1346	0.24
26	T₂	1194	1102	3.60
26	T₂	1194	1102	3.60
26	T₂	1194	1102	3.60
27	T₂	1042	963	1.34
27	T₂	1042	963	1.34
27	T₂	1042	963	1.34
28	T₂	855	790	0.37
28	T₂	855	790	0.37
28	T₂	855	790	0.37
29	T₂	687	635	0.05
29	T₂	687	635	0.05
29	T₂	687	635	0.05
30	T₂	472	436	0.07
30	T₂	472	436	0.07
30	T₂	472	436	0.07

Unscaled Zero Point Vibrational Energy (zpe) 56665.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 52342.0 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 CID/6-31G*

A	B	C
0.05681	0.05681	0.05681

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

Geometric Data calculated at CID/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	0.885	0.885
C2	-0.885	-0.885	0.885
C3	-0.885	0.885	-0.885
C4	0.885	-0.885	-0.885
C5	0.000	0.000	1.766
C6	0.000	0.000	-1.766
C7	0.000	1.766	0.000
C8	0.000	-1.766	0.000
C9	1.766	0.000	0.000
C10	-1.766	0.000	0.000
H11	1.514	1.514	1.514
H12	-1.514	-1.514	1.514
H13	-1.514	1.514	-1.514
H14	1.514	-1.514	-1.514
H15	2.416	-0.619	0.619
H16	2.416	0.619	-0.619
H17	-2.416	-0.619	-0.619
H18	-2.416	0.619	0.619
H19	-0.619	2.416	0.619
H20	0.619	2.416	-0.619
H21	0.619	-2.416	0.619
H22	-0.619	-2.416	-0.619
H23	-0.619	0.619	2.416
H24	0.619	-0.619	2.416
H25	0.619	0.619	-2.416
H26	-0.619	-0.619	-2.416

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		2.5039	2.5039	2.5039	1.5310	2.9324	1.5310	2.9324	1.5310	2.9324	1.0897	3.4515	3.4515	3.4515	2.1628	2.1628	3.9276	3.3229	2.1628	2.1628	3.3229	3.9276	2.1628	2.1628	3.3229	3.9276
C2	2.5039		2.5039	2.5039	1.5310	2.9324	2.9324	1.5310	2.9324	1.5310	3.4515	1.0897	3.4515	3.4515	3.3229	3.9276	2.1628	2.1628	3.3229	3.9276	2.1628	2.1628	2.1628	2.1628	3.9276	3.3229
C3	2.5039	2.5039		2.5039	2.9324	1.5310	1.5310	2.9324	2.9324	1.5310	3.4515	3.4515	1.0897	3.4515	3.9276	3.3229	2.1628	2.1628	2.1628	2.1628	3.9276	3.3229	3.3229	3.9276	2.1628	2.1628
C4	2.5039	2.5039	2.5039		2.9324	1.5310	2.9324	1.5310	1.5310	2.9324	3.4515	3.4515	3.4515	1.0897	2.1628	2.1628	3.3229	3.9276	3.9276	3.3229	2.1628	2.1628	3.9276	3.3229	2.1628	2.1628
C5	1.5310	1.5310	2.9324	2.9324		3.5329	2.4981	2.4981	2.4981	2.4981	2.1565	2.1565	3.9180	3.9180	2.7455	3.4514	3.4514	2.7455	2.7455	3.4514	2.7455	3.4514	1.0903	1.0903	4.2733	4.2733
C6	2.9324	2.9324	1.5310	1.5310	3.5329		2.4981	2.4981	2.4981	2.4981	3.9180	3.9180	2.1565	2.1565	3.4514	2.7455	2.7455	3.4514	3.4514	2.7455	3.4514	2.7455	4.2733	4.2733	1.0903	1.0903
C7	1.5310	2.9324	1.5310	2.9324	2.4981	2.4981		3.5329	2.4981	2.4981	2.1565	3.9180	2.1565	3.9180	3.4514	2.7455	3.4514	2.7455	1.0903	1.0903	4.2733	4.2733	2.7455	3.4514	2.7455	3.4514
C8	2.9324	1.5310	2.9324	1.5310	2.4981	2.4981	3.5329		2.4981	2.4981	3.9180	2.1565	3.9180	2.1565	2.7455	3.4514	2.7455	3.4514	4.2733	4.2733	1.0903	1.0903	3.4514	2.7455	3.4514	2.7455
C9	1.5310	2.9324	2.9324	1.5310	2.4981	2.4981	2.4981	2.4981		3.5329	2.1565	3.9180	3.9180	2.1565	1.0903	1.0903	4.2733	4.2733	3.4514	2.7455	2.7455	3.4514	3.4514	2.7455	2.7455	3.4514
C10	2.9324	1.5310	1.5310	2.9324	2.4981	2.4981	2.4981	2.4981	3.5329		3.9180	2.1565	2.1565	3.9180	4.2733	4.2733	1.0903	1.0903	2.7455	3.4514	3.4514	2.7455	2.7455	3.4514	3.4514	2.7455
H11	1.0897	3.4515	3.4515	3.4515	2.1565	3.9180	2.1565	3.9180	2.1565	3.9180		4.2834	4.2834	4.2834	2.4833	2.4833	4.9551	4.1296	2.4833	2.4833	4.1296	4.9551	2.4833	2.4833	4.1296	4.9551
H12	3.4515	1.0897	3.4515	3.4515	2.1565	3.9180	3.9180	2.1565	3.9180	2.1565	4.2834		4.2834	4.2834	4.1296	4.9551	2.4833	2.4833	4.1296	4.9551	2.4833	2.4833	2.4833	2.4833	4.9551	4.1296
H13	3.4515	3.4515	1.0897	3.4515	3.9180	2.1565	2.1565	3.9180	3.9180	2.1565	4.2834	4.2834		4.2834	4.9551	4.1296	2.4833	2.4833	2.4833	2.4833	4.9551	4.1296	4.1296	4.9551	2.4833	2.4833
H14	3.4515	3.4515	3.4515	1.0897	3.9180	2.1565	3.9180	2.1565	2.1565	3.9180	4.2834	4.2834	4.2834		2.4833	2.4833	4.1296	4.9551	4.9551	4.1296	2.4833	2.4833	4.9551	4.1296	2.4833	2.4833
H15	2.1628	3.3229	3.9276	2.1628	2.7455	3.4514	3.4514	2.7455	1.0903	4.2733	2.4833	4.1296	4.9551	2.4833		1.7510	4.9885	4.9885	4.2925	3.7384	2.5415	3.7384	3.7384	2.5415	3.7384	4.2925
H16	2.1628	3.9276	3.3229	2.1628	3.4514	2.7455	2.7455	3.4514	1.0903	4.2733	2.4833	4.9551	4.1296	2.4833	1.7510		4.9885	4.9885	3.7384	2.5415	3.7384	4.2925	4.2925	3.7384	2.5415	3.7384
H17	3.9276	2.1628	2.1628	3.3229	3.4514	2.7455	3.4514	2.7455	4.2733	1.0903	4.9551	2.4833	2.4833	4.1296	4.9885	4.9885		1.7510	3.7384	4.2925	3.7384	2.5415	3.7384	4.2925	3.7384	2.5415
H18	3.3229	2.1628	2.1628	3.9276	2.7455	3.4514	2.7455	3.4514	4.2733	1.0903	4.1296	2.4833	2.4833	4.9551	4.9885	4.9885	1.7510		2.5415	3.7384	4.2925	3.7384	2.5415	3.7384	4.2925	3.7384
H19	2.1628	3.3229	2.1628	3.9276	2.7455	3.4514	1.0903	4.2733	3.4514	2.7455	2.4833	4.1296	2.4833	4.9551	4.2925	3.7384	3.7384	2.5415		1.7510	4.9885	4.9885	2.5415	3.7384	3.7384	4.2925
H20	2.1628	3.9276	2.1628	3.3229	3.4514	2.7455	1.0903	4.2733	2.7455	3.4514	2.4833	4.9551	2.4833	4.1296	3.7384	2.5415	4.2925	3.7384	1.7510		4.9885	4.9885	3.7384	4.2925	2.5415	3.7384
H21	3.3229	2.1628	3.9276	2.1628	2.7455	3.4514	4.2733	1.0903	2.7455	3.4514	4.1296	2.4833	4.9551	2.4833	2.5415	3.7384	3.7384	4.2925	4.9885	4.9885		1.7510	3.7384	2.5415	4.2925	3.7384
H22	3.9276	2.1628	3.3229	2.1628	3.4514	2.7455	4.2733	1.0903	3.4514	2.7455	4.9551	2.4833	4.1296	2.4833	3.7384	4.2925	2.5415	3.7384	4.9885	4.9885	1.7510		4.2925	3.7384	3.7384	2.5415
H23	2.1628	2.1628	3.3229	3.9276	1.0903	4.2733	2.7455	3.4514	3.4514	2.7455	2.4833	2.4833	4.1296	4.9551	3.7384	4.2925	3.7384	2.5415	2.5415	3.7384	3.7384	4.2925		1.7510	4.9885	4.9885
H24	2.1628	2.1628	3.9276	3.3229	1.0903	4.2733	3.4514	2.7455	2.7455	3.4514	2.4833	2.4833	4.9551	4.1296	2.5415	3.7384	4.2925	3.7384	3.7384	4.2925	2.5415	3.7384	1.7510		4.9885	4.9885
H25	3.3229	3.9276	2.1628	2.1628	4.2733	1.0903	2.7455	3.4514	2.7455	3.4514	4.1296	4.9551	2.4833	2.4833	3.7384	2.5415	3.7384	4.2925	3.7384	2.5415	4.2925	3.7384	4.9885	4.9885		1.7510
H26	3.9276	3.3229	2.1628	2.1628	4.2733	1.0903	3.4514	2.7455	3.4514	2.7455	4.9551	4.1296	2.4833	2.4833	4.2925	3.7384	2.5415	3.7384	4.2925	3.7384	3.7384	2.5415	4.9885	4.9885	1.7510

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	110.061
C1	C5	H24	110.061	C1	C7	C3	109.723
C1	C7	H19	110.061	C1	C7	H20	110.061
C1	C9	C4	109.723	C1	C9	H15	110.061
C1	C9	H16	110.061	C2	C5	H23	110.061
C2	C5	H24	110.061	C2	C8	C4	109.723
C2	C8	H21	110.061	C2	C8	H22	110.061
C2	C10	C3	109.723	C2	C10	H17	110.061
C2	C10	H18	110.061	C3	C6	C4	109.723
C3	C6	H25	110.061	C3	C6	H26	110.061
C3	C7	H19	110.061	C3	C7	H20	110.061
C3	C10	H17	110.061	C3	C10	H18	110.061
C4	C6	H25	110.061	C4	C6	H26	110.061
C4	C8	H21	110.061	C4	C8	H22	110.061
C4	C9	H15	110.061	C4	C9	H16	110.061
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	106.836	H17	C10	H18	106.836
H19	C7	H20	106.836	H21	C8	H22	106.836
H23	C5	H24	106.836	H25	C6	H26	106.836

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: CID/6-31G*

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: CID/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)