CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-390.673008
Energy at 298.15K	-390.694181
Nuclear repulsion energy	598.131678

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2934	0.00
2	A₁	3049	2901	0.00
3	A₁	1535	1461	0.00
4	A₁	1064	1013	0.00
5	A₁	774	736	0.00
6	A₂	1140	1085	0.00
7	E	3052	2904	0.00
7	E	3052	2904	0.00
8	E	1497	1424	0.00
8	E	1497	1424	0.00
9	E	1427	1357	0.00
9	E	1427	1357	0.00
10	E	1251	1190	0.00
10	E	1251	1190	0.00
11	E	943	897	0.00
11	E	943	897	0.00
12	E	416	396	0.00
12	E	416	396	0.00
13	T₁	3098	2948	0.00
13	T₁	3098	2948	0.00
13	T₁	3098	2948	0.00
14	T₁	1359	1293	0.00
14	T₁	1359	1293	0.00
14	T₁	1359	1293	0.00
15	T₁	1342	1277	0.00
15	T₁	1342	1277	0.00
15	T₁	1342	1277	0.00
16	T₁	1141	1085	0.00
16	T₁	1141	1085	0.00
16	T₁	1141	1085	0.00
17	T₁	1081	1028	0.00
17	T₁	1081	1028	0.00
17	T₁	1081	1028	0.00
18	T₁	910	866	0.00
18	T₁	910	866	0.00
18	T₁	910	866	0.00
19	T₁	345	328	0.00
19	T₁	345	328	0.00
19	T₁	345	328	0.00
20	T₂	3102	2951	74.19
20	T₂	3102	2951	74.19
20	T₂	3102	2951	74.19
21	T₂	3075	2926	128.08
21	T₂	3075	2926	128.08
21	T₂	3075	2926	128.08
22	T₂	3051	2903	36.79
22	T₂	3051	2903	36.78
22	T₂	3051	2903	36.78
23	T₂	1512	1438	10.75
23	T₂	1512	1438	10.75
23	T₂	1512	1438	10.75
24	T₂	1402	1334	0.02
24	T₂	1402	1334	0.02
24	T₂	1402	1334	0.02
25	T₂	1365	1299	0.29
25	T₂	1365	1299	0.29
25	T₂	1365	1299	0.29
26	T₂	1133	1078	3.26
26	T₂	1133	1078	3.26
26	T₂	1133	1078	3.26
27	T₂	998	949	1.54
27	T₂	998	949	1.54
27	T₂	998	949	1.54
28	T₂	836	796	0.38
28	T₂	836	796	0.38
28	T₂	836	796	0.38
29	T₂	662	630	0.02
29	T₂	662	630	0.02
29	T₂	662	630	0.02
30	T₂	459	437	0.10
30	T₂	459	437	0.10
30	T₂	459	437	0.10

Unscaled Zero Point Vibrational Energy (zpe) 54210.1 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 51580.9 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 mPW1PW91/6-31G**

A	B	C
0.05650	0.05650	0.05650

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.887	0.887
C2	-0.887	-0.887	0.887
C3	-0.887	0.887	-0.887
C4	0.887	-0.887	-0.887
C5	0.000	0.000	1.771
C6	0.000	0.000	-1.771
C7	0.000	1.771	0.000
C8	0.000	-1.771	0.000
C9	1.771	0.000	0.000
C10	-1.771	0.000	0.000
H11	1.520	1.520	1.520
H12	-1.520	-1.520	1.520
H13	-1.520	1.520	-1.520
H14	1.520	-1.520	-1.520
H15	2.424	-0.623	0.623
H16	2.424	0.623	-0.623
H17	-2.424	-0.623	-0.623
H18	-2.424	0.623	0.623
H19	-0.623	2.424	0.623
H20	0.623	2.424	-0.623
H21	0.623	-2.424	0.623
H22	-0.623	-2.424	-0.623
H23	-0.623	0.623	2.424
H24	0.623	-0.623	2.424
H25	0.623	0.623	-2.424
H26	-0.623	-0.623	-2.424

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		2.5101	2.5101	2.5101	1.5347	2.9396	1.5347	2.9396	1.5347	2.9396	1.0962	3.4635	3.4635	3.4635	2.1708	2.1708	3.9406	3.3324	2.1708	2.1708	3.3324	3.9406	2.1708	2.1708	3.3324	3.9406
C2	2.5101		2.5101	2.5101	1.5347	2.9396	2.9396	1.5347	2.9396	1.5347	3.4635	1.0962	3.4635	3.4635	3.3324	3.9406	2.1708	2.1708	3.3324	3.9406	2.1708	2.1708	2.1708	2.1708	3.9406	3.3324
C3	2.5101	2.5101		2.5101	2.9396	1.5347	1.5347	2.9396	2.9396	1.5347	3.4635	3.4635	1.0962	3.4635	3.9406	3.3324	2.1708	2.1708	2.1708	2.1708	3.9406	3.3324	3.3324	3.9406	2.1708	2.1708
C4	2.5101	2.5101	2.5101		2.9396	1.5347	2.9396	1.5347	1.5347	2.9396	3.4635	3.4635	3.4635	1.0962	2.1708	2.1708	3.3324	3.9406	3.9406	3.3324	2.1708	2.1708	3.9406	3.3324	2.1708	2.1708
C5	1.5347	1.5347	2.9396	2.9396		3.5416	2.5043	2.5043	2.5043	2.5043	2.1647	2.1647	3.9312	3.9312	2.7533	3.4633	3.4633	2.7533	2.7533	3.4633	2.7533	3.4633	1.0968	1.0968	4.2863	4.2863
C6	2.9396	2.9396	1.5347	1.5347	3.5416		2.5043	2.5043	2.5043	2.5043	3.9312	3.9312	2.1647	2.1647	3.4633	2.7533	2.7533	3.4633	3.4633	2.7533	3.4633	2.7533	4.2863	4.2863	1.0968	1.0968
C7	1.5347	2.9396	1.5347	2.9396	2.5043	2.5043		3.5416	2.5043	2.5043	2.1647	3.9312	2.1647	3.9312	3.4633	2.7533	3.4633	2.7533	1.0968	1.0968	4.2863	4.2863	2.7533	3.4633	2.7533	3.4633
C8	2.9396	1.5347	2.9396	1.5347	2.5043	2.5043	3.5416		2.5043	2.5043	3.9312	2.1647	3.9312	2.1647	2.7533	3.4633	2.7533	3.4633	4.2863	4.2863	1.0968	1.0968	3.4633	2.7533	3.4633	2.7533
C9	1.5347	2.9396	2.9396	1.5347	2.5043	2.5043	2.5043	2.5043		3.5416	2.1647	3.9312	3.9312	2.1647	1.0968	1.0968	4.2863	4.2863	3.4633	2.7533	2.7533	3.4633	3.4633	2.7533	2.7533	3.4633
C10	2.9396	1.5347	1.5347	2.9396	2.5043	2.5043	2.5043	2.5043	3.5416		3.9312	2.1647	2.1647	3.9312	4.2863	4.2863	1.0968	1.0968	2.7533	3.4633	3.4633	2.7533	2.7533	3.4633	3.4633	2.7533
H11	1.0962	3.4635	3.4635	3.4635	2.1647	3.9312	2.1647	3.9312	2.1647	3.9312		4.3002	4.3002	4.3002	2.4932	2.4932	4.9745	4.1434	2.4932	2.4932	4.1434	4.9745	2.4932	2.4932	4.1434	4.9745
H12	3.4635	1.0962	3.4635	3.4635	2.1647	3.9312	3.9312	2.1647	3.9312	2.1647	4.3002		4.3002	4.3002	4.1434	4.9745	2.4932	2.4932	4.1434	4.9745	2.4932	2.4932	2.4932	2.4932	4.9745	4.1434
H13	3.4635	3.4635	1.0962	3.4635	3.9312	2.1647	2.1647	3.9312	3.9312	2.1647	4.3002	4.3002		4.3002	4.9745	4.1434	2.4932	2.4932	2.4932	2.4932	4.9745	4.1434	4.1434	4.9745	2.4932	2.4932
H14	3.4635	3.4635	3.4635	1.0962	3.9312	2.1647	3.9312	2.1647	2.1647	3.9312	4.3002	4.3002	4.3002		2.4932	2.4932	4.1434	4.9745	4.9745	4.1434	2.4932	2.4932	4.9745	4.1434	2.4932	2.4932
H15	2.1708	3.3324	3.9406	2.1708	2.7533	3.4633	3.4633	2.7533	1.0968	4.2863	2.4932	4.1434	4.9745	2.4932		1.7623	5.0054	5.0054	4.3091	3.7523	2.5468	3.7523	3.7523	2.5468	3.7523	4.3091
H16	2.1708	3.9406	3.3324	2.1708	3.4633	2.7533	2.7533	3.4633	1.0968	4.2863	2.4932	4.9745	4.1434	2.4932	1.7623		5.0054	5.0054	3.7523	2.5468	3.7523	4.3091	4.3091	3.7523	2.5468	3.7523
H17	3.9406	2.1708	2.1708	3.3324	3.4633	2.7533	3.4633	2.7533	4.2863	1.0968	4.9745	2.4932	2.4932	4.1434	5.0054	5.0054		1.7623	3.7523	4.3091	3.7523	2.5468	3.7523	4.3091	3.7523	2.5468
H18	3.3324	2.1708	2.1708	3.9406	2.7533	3.4633	2.7533	3.4633	4.2863	1.0968	4.1434	2.4932	2.4932	4.9745	5.0054	5.0054	1.7623		2.5468	3.7523	4.3091	3.7523	2.5468	3.7523	4.3091	3.7523
H19	2.1708	3.3324	2.1708	3.9406	2.7533	3.4633	1.0968	4.2863	3.4633	2.7533	2.4932	4.1434	2.4932	4.9745	4.3091	3.7523	3.7523	2.5468		1.7623	5.0054	5.0054	2.5468	3.7523	3.7523	4.3091
H20	2.1708	3.9406	2.1708	3.3324	3.4633	2.7533	1.0968	4.2863	2.7533	3.4633	2.4932	4.9745	2.4932	4.1434	3.7523	2.5468	4.3091	3.7523	1.7623		5.0054	5.0054	3.7523	4.3091	2.5468	3.7523
H21	3.3324	2.1708	3.9406	2.1708	2.7533	3.4633	4.2863	1.0968	2.7533	3.4633	4.1434	2.4932	4.9745	2.4932	2.5468	3.7523	3.7523	4.3091	5.0054	5.0054		1.7623	3.7523	2.5468	4.3091	3.7523
H22	3.9406	2.1708	3.3324	2.1708	3.4633	2.7533	4.2863	1.0968	3.4633	2.7533	4.9745	2.4932	4.1434	2.4932	3.7523	4.3091	2.5468	3.7523	5.0054	5.0054	1.7623		4.3091	3.7523	3.7523	2.5468
H23	2.1708	2.1708	3.3324	3.9406	1.0968	4.2863	2.7533	3.4633	3.4633	2.7533	2.4932	2.4932	4.1434	4.9745	3.7523	4.3091	3.7523	2.5468	2.5468	3.7523	3.7523	4.3091		1.7623	5.0054	5.0054
H24	2.1708	2.1708	3.9406	3.3324	1.0968	4.2863	3.4633	2.7533	2.7533	3.4633	2.4932	2.4932	4.9745	4.1434	2.5468	3.7523	4.3091	3.7523	3.7523	4.3091	2.5468	3.7523	1.7623		5.0054	5.0054
H25	3.3324	3.9406	2.1708	2.1708	4.2863	1.0968	2.7533	3.4633	2.7533	3.4633	4.1434	4.9745	2.4932	2.4932	3.7523	2.5468	3.7523	4.3091	3.7523	2.5468	4.3091	3.7523	5.0054	5.0054		1.7623
H26	3.9406	3.3324	2.1708	2.1708	4.2863	1.0968	3.4633	2.7533	3.4633	2.7533	4.9745	4.1434	2.4932	2.4932	4.3091	3.7523	2.5468	3.7523	4.3091	3.7523	3.7523	2.5468	5.0054	5.0054	1.7623

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.724	C1	C5	H23	110.044
C1	C5	H24	110.044	C1	C7	C3	109.724
C1	C7	H19	110.044	C1	C7	H20	110.044
C1	C9	C4	109.724	C1	C9	H15	110.044
C1	C9	H16	110.044	C2	C5	H23	110.044
C2	C5	H24	110.044	C2	C8	C4	109.724
C2	C8	H21	110.044	C2	C8	H22	110.044
C2	C10	C3	109.724	C2	C10	H17	110.044
C2	C10	H18	110.044	C3	C6	C4	109.724
C3	C6	H25	110.044	C3	C6	H26	110.044
C3	C7	H19	110.044	C3	C7	H20	110.044
C3	C10	H17	110.044	C3	C10	H18	110.044
C4	C6	H25	110.044	C4	C6	H26	110.044
C4	C8	H21	110.044	C4	C8	H22	110.044
C4	C9	H15	110.044	C4	C9	H16	110.044
C5	C1	C7	109.345	C5	C1	C9	109.345
C5	C1	H11	109.598	C5	C2	C8	109.345
C5	C2	C10	109.345	C5	C2	H12	109.598
C6	C3	C7	109.345	C6	C3	C10	109.345
C6	C3	H13	109.598	C6	C4	C8	109.345
C6	C4	C9	109.345	C6	C4	H14	109.598
C7	C1	C9	109.345	C7	C1	H11	109.598
C7	C3	C10	109.345	C7	C3	H13	109.598
C8	C2	C10	109.345	C8	C2	H12	109.598
C8	C4	C9	109.345	C8	C4	H14	109.598
C9	C1	H11	109.598	C9	C4	H14	109.598
C10	C2	H12	109.598	C10	C3	H13	109.598
H15	C9	H16	106.905	H17	C10	H18	106.905
H19	C7	H20	106.905	H21	C8	H22	106.905
H23	C5	H24	106.905	H25	C6	H26	106.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.124
2	C	-0.124
3	C	-0.124
4	C	-0.124
5	C	-0.225
6	C	-0.225
7	C	-0.225
8	C	-0.225
9	C	-0.225
10	C	-0.225
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.116
16	H	0.116
17	H	0.116
18	H	0.116
19	H	0.116
20	H	0.116
21	H	0.116
22	H	0.116
23	H	0.116
24	H	0.116
25	H	0.116
26	H	0.116

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	-62.530	0.000	0.000
y	0.000	-62.530	0.000
z	0.000	0.000	-62.530

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	14.029	0.000	0.000
y	0.000	14.029	0.000
z	0.000	0.000	14.029

<r²> (average value of r²) Å²

<r²>	316.206
(<r²>)^1/2	17.782

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: mPW1PW91/6-31G**

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: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)