CCCBDB calculation results Page

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

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-64.242316
Energy at 298.15K	-64.263800
Nuclear repulsion energy	319.722736

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 HF/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3210	2900	0.00
2	A₁	3162	2856	0.00
3	A₁	1656	1496	0.00
4	A₁	1131	1022	0.00
5	A₁	793	716	0.00
6	A₂	1211	1094	0.00
7	E	3162	2857	0.00
7	E	3162	2857	0.00
8	E	1618	1462	0.00
8	E	1618	1462	0.00
9	E	1530	1383	0.00
9	E	1530	1383	0.00
10	E	1336	1207	0.00
10	E	1336	1207	0.00
11	E	970	876	0.00
11	E	970	876	0.00
12	E	425	384	0.00
12	E	425	384	0.00
13	T₁	3196	2887	0.00
13	T₁	3196	2887	0.00
13	T₁	3196	2887	0.00
14	T₁	1470	1328	0.00
14	T₁	1470	1328	0.00
14	T₁	1470	1328	0.00
15	T₁	1440	1301	0.00
15	T₁	1440	1301	0.00
15	T₁	1440	1301	0.00
16	T₁	1222	1104	0.00
16	T₁	1222	1104	0.00
16	T₁	1222	1104	0.00
17	T₁	1125	1016	0.00
17	T₁	1125	1016	0.00
17	T₁	1125	1016	0.00
18	T₁	965	872	0.00
18	T₁	965	872	0.00
18	T₁	965	872	0.00
19	T₁	332	300	0.00
19	T₁	332	300	0.00
19	T₁	332	300	0.00
20	T₂	3208	2898	187.99
20	T₂	3208	2898	188.00
20	T₂	3208	2898	188.00
21	T₂	3192	2884	200.71
21	T₂	3192	2884	200.71
21	T₂	3192	2884	200.71
22	T₂	3162	2857	33.76
22	T₂	3162	2857	33.75
22	T₂	3162	2857	33.75
23	T₂	1632	1475	6.13
23	T₂	1632	1475	6.13
23	T₂	1632	1475	6.13
24	T₂	1516	1369	0.15
24	T₂	1516	1369	0.15
24	T₂	1516	1369	0.15
25	T₂	1477	1334	0.49
25	T₂	1477	1334	0.49
25	T₂	1477	1334	0.49
26	T₂	1204	1088	4.01
26	T₂	1204	1088	4.01
26	T₂	1204	1088	4.01
27	T₂	1040	939	0.95
27	T₂	1040	939	0.95
27	T₂	1040	939	0.95
28	T₂	847	765	0.48
28	T₂	847	765	0.48
28	T₂	847	765	0.48
29	T₂	688	621	0.10
29	T₂	688	621	0.10
29	T₂	688	621	0.10
30	T₂	471	425	0.10
30	T₂	471	425	0.10
30	T₂	471	425	0.10

Unscaled Zero Point Vibrational Energy (zpe) 56899.8 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 51403.3 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 HF/CEP-121G*

A	B	C
0.05598	0.05598	0.05598

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

Geometric Data calculated at HF/CEP-121G*

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	1.780
C6	0.000	0.000	-1.780
C7	0.000	1.780	0.000
C8	0.000	-1.780	0.000
C9	1.780	0.000	0.000
C10	-1.780	0.000	0.000
H11	1.521	1.521	1.521
H12	-1.521	-1.521	1.521
H13	-1.521	1.521	-1.521
H14	1.521	-1.521	-1.521
H15	2.431	-0.619	0.619
H16	2.431	0.619	-0.619
H17	-2.431	-0.619	-0.619
H18	-2.431	0.619	0.619
H19	-0.619	2.431	0.619
H20	0.619	2.431	-0.619
H21	0.619	-2.431	0.619
H22	-0.619	-2.431	-0.619
H23	-0.619	0.619	2.431
H24	0.619	-0.619	2.431
H25	0.619	0.619	-2.431
H26	-0.619	-0.619	-2.431

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		2.5251	2.5251	2.5251	1.5434	2.9563	1.5434	2.9563	1.5434	2.9563	1.0890	3.4717	3.4717	3.4717	2.1736	2.1736	3.9513	3.3459	2.1736	2.1736	3.3459	3.9513	2.1736	2.1736	3.3459	3.9513
C2	2.5251		2.5251	2.5251	1.5434	2.9563	2.9563	1.5434	2.9563	1.5434	3.4717	1.0890	3.4717	3.4717	3.3459	3.9513	2.1736	2.1736	3.3459	3.9513	2.1736	2.1736	2.1736	2.1736	3.9513	3.3459
C3	2.5251	2.5251		2.5251	2.9563	1.5434	1.5434	2.9563	2.9563	1.5434	3.4717	3.4717	1.0890	3.4717	3.9513	3.3459	2.1736	2.1736	2.1736	2.1736	3.9513	3.3459	3.3459	3.9513	2.1736	2.1736
C4	2.5251	2.5251	2.5251		2.9563	1.5434	2.9563	1.5434	1.5434	2.9563	3.4717	3.4717	3.4717	1.0890	2.1736	2.1736	3.3459	3.9513	3.9513	3.3459	2.1736	2.1736	3.9513	3.3459	2.1736	2.1736
C5	1.5434	1.5434	2.9563	2.9563		3.5609	2.5179	2.5179	2.5179	2.5179	2.1672	2.1672	3.9411	3.9411	2.7642	3.4707	3.4707	2.7642	2.7642	3.4707	2.7642	3.4707	1.0900	1.0900	4.3010	4.3010
C6	2.9563	2.9563	1.5434	1.5434	3.5609		2.5179	2.5179	2.5179	2.5179	3.9411	3.9411	2.1672	2.1672	3.4707	2.7642	2.7642	3.4707	3.4707	2.7642	3.4707	2.7642	4.3010	4.3010	1.0900	1.0900
C7	1.5434	2.9563	1.5434	2.9563	2.5179	2.5179		3.5609	2.5179	2.5179	2.1672	3.9411	2.1672	3.9411	3.4707	2.7642	3.4707	2.7642	1.0900	1.0900	4.3010	4.3010	2.7642	3.4707	2.7642	3.4707
C8	2.9563	1.5434	2.9563	1.5434	2.5179	2.5179	3.5609		2.5179	2.5179	3.9411	2.1672	3.9411	2.1672	2.7642	3.4707	2.7642	3.4707	4.3010	4.3010	1.0900	1.0900	3.4707	2.7642	3.4707	2.7642
C9	1.5434	2.9563	2.9563	1.5434	2.5179	2.5179	2.5179	2.5179		3.5609	2.1672	3.9411	3.9411	2.1672	1.0900	1.0900	4.3010	4.3010	3.4707	2.7642	2.7642	3.4707	3.4707	2.7642	2.7642	3.4707
C10	2.9563	1.5434	1.5434	2.9563	2.5179	2.5179	2.5179	2.5179	3.5609		3.9411	2.1672	2.1672	3.9411	4.3010	4.3010	1.0900	1.0900	2.7642	3.4707	3.4707	2.7642	2.7642	3.4707	3.4707	2.7642
H11	1.0890	3.4717	3.4717	3.4717	2.1672	3.9411	2.1672	3.9411	2.1672	3.9411		4.3034	4.3034	4.3034	2.4943	2.4943	4.9778	4.1533	2.4943	2.4943	4.1533	4.9778	2.4943	2.4943	4.1533	4.9778
H12	3.4717	1.0890	3.4717	3.4717	2.1672	3.9411	3.9411	2.1672	3.9411	2.1672	4.3034		4.3034	4.3034	4.1533	4.9778	2.4943	2.4943	4.1533	4.9778	2.4943	2.4943	2.4943	2.4943	4.9778	4.1533
H13	3.4717	3.4717	1.0890	3.4717	3.9411	2.1672	2.1672	3.9411	3.9411	2.1672	4.3034	4.3034		4.3034	4.9778	4.1533	2.4943	2.4943	2.4943	2.4943	4.9778	4.1533	4.1533	4.9778	2.4943	2.4943
H14	3.4717	3.4717	3.4717	1.0890	3.9411	2.1672	3.9411	2.1672	2.1672	3.9411	4.3034	4.3034	4.3034		2.4943	2.4943	4.1533	4.9778	4.9778	4.1533	2.4943	2.4943	4.9778	4.1533	2.4943	2.4943
H15	2.1736	3.3459	3.9513	2.1736	2.7642	3.4707	3.4707	2.7642	1.0900	4.3010	2.4943	4.1533	4.9778	2.4943		1.7496	5.0162	5.0162	4.3122	3.7566	2.5627	3.7566	3.7566	2.5627	3.7566	4.3122
H16	2.1736	3.9513	3.3459	2.1736	3.4707	2.7642	2.7642	3.4707	1.0900	4.3010	2.4943	4.9778	4.1533	2.4943	1.7496		5.0162	5.0162	3.7566	2.5627	3.7566	4.3122	4.3122	3.7566	2.5627	3.7566
H17	3.9513	2.1736	2.1736	3.3459	3.4707	2.7642	3.4707	2.7642	4.3010	1.0900	4.9778	2.4943	2.4943	4.1533	5.0162	5.0162		1.7496	3.7566	4.3122	3.7566	2.5627	3.7566	4.3122	3.7566	2.5627
H18	3.3459	2.1736	2.1736	3.9513	2.7642	3.4707	2.7642	3.4707	4.3010	1.0900	4.1533	2.4943	2.4943	4.9778	5.0162	5.0162	1.7496		2.5627	3.7566	4.3122	3.7566	2.5627	3.7566	4.3122	3.7566
H19	2.1736	3.3459	2.1736	3.9513	2.7642	3.4707	1.0900	4.3010	3.4707	2.7642	2.4943	4.1533	2.4943	4.9778	4.3122	3.7566	3.7566	2.5627		1.7496	5.0162	5.0162	2.5627	3.7566	3.7566	4.3122
H20	2.1736	3.9513	2.1736	3.3459	3.4707	2.7642	1.0900	4.3010	2.7642	3.4707	2.4943	4.9778	2.4943	4.1533	3.7566	2.5627	4.3122	3.7566	1.7496		5.0162	5.0162	3.7566	4.3122	2.5627	3.7566
H21	3.3459	2.1736	3.9513	2.1736	2.7642	3.4707	4.3010	1.0900	2.7642	3.4707	4.1533	2.4943	4.9778	2.4943	2.5627	3.7566	3.7566	4.3122	5.0162	5.0162		1.7496	3.7566	2.5627	4.3122	3.7566
H22	3.9513	2.1736	3.3459	2.1736	3.4707	2.7642	4.3010	1.0900	3.4707	2.7642	4.9778	2.4943	4.1533	2.4943	3.7566	4.3122	2.5627	3.7566	5.0162	5.0162	1.7496		4.3122	3.7566	3.7566	2.5627
H23	2.1736	2.1736	3.3459	3.9513	1.0900	4.3010	2.7642	3.4707	3.4707	2.7642	2.4943	2.4943	4.1533	4.9778	3.7566	4.3122	3.7566	2.5627	2.5627	3.7566	3.7566	4.3122		1.7496	5.0162	5.0162
H24	2.1736	2.1736	3.9513	3.3459	1.0900	4.3010	3.4707	2.7642	2.7642	3.4707	2.4943	2.4943	4.9778	4.1533	2.5627	3.7566	4.3122	3.7566	3.7566	4.3122	2.5627	3.7566	1.7496		5.0162	5.0162
H25	3.3459	3.9513	2.1736	2.1736	4.3010	1.0900	2.7642	3.4707	2.7642	3.4707	4.1533	4.9778	2.4943	2.4943	3.7566	2.5627	3.7566	4.3122	3.7566	2.5627	4.3122	3.7566	5.0162	5.0162		1.7496
H26	3.9513	3.3459	2.1736	2.1736	4.3010	1.0900	3.4707	2.7642	3.4707	2.7642	4.9778	4.1533	2.4943	2.4943	4.3122	3.7566	2.5627	3.7566	4.3122	3.7566	3.7566	2.5627	5.0162	5.0162	1.7496

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.779	C1	C5	H23	110.066
C1	C5	H24	110.066	C1	C7	C3	109.779
C1	C7	H19	110.066	C1	C7	H20	110.066
C1	C9	C4	109.779	C1	C9	H15	110.066
C1	C9	H16	110.066	C2	C5	H23	110.066
C2	C5	H24	110.066	C2	C8	C4	109.779
C2	C8	H21	110.066	C2	C8	H22	110.066
C2	C10	C3	109.779	C2	C10	H17	110.066
C2	C10	H18	110.066	C3	C6	C4	109.779
C3	C6	H25	110.066	C3	C6	H26	110.066
C3	C7	H19	110.066	C3	C7	H20	110.066
C3	C10	H17	110.066	C3	C10	H18	110.066
C4	C6	H25	110.066	C4	C6	H26	110.066
C4	C8	H21	110.066	C4	C8	H22	110.066
C4	C9	H15	110.066	C4	C9	H16	110.066
C5	C1	C7	109.317	C5	C1	C9	109.317
C5	C1	H11	109.625	C5	C2	C8	109.317
C5	C2	C10	109.317	C5	C2	H12	109.625
C6	C3	C7	109.317	C6	C3	C10	109.317
C6	C3	H13	109.625	C6	C4	C8	109.317
C6	C4	C9	109.317	C6	C4	H14	109.625
C7	C1	C9	109.317	C7	C1	H11	109.625
C7	C3	C10	109.317	C7	C3	H13	109.625
C8	C2	C10	109.317	C8	C2	H12	109.625
C8	C4	C9	109.317	C8	C4	H14	109.625
C9	C1	H11	109.625	C9	C4	H14	109.625
C10	C2	H12	109.625	C10	C3	H13	109.625
H15	C9	H16	106.754	H17	C10	H18	106.754
H19	C7	H20	106.754	H21	C8	H22	106.754
H23	C5	H24	106.754	H25	C6	H26	106.754

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.028
2	C	-0.028
3	C	-0.028
4	C	-0.028
5	C	-0.460
6	C	-0.460
7	C	-0.460
8	C	-0.460
9	C	-0.460
10	C	-0.460
11	H	0.202
12	H	0.202
13	H	0.202
14	H	0.202
15	H	0.172
16	H	0.172
17	H	0.172
18	H	0.172
19	H	0.172
20	H	0.172
21	H	0.172
22	H	0.172
23	H	0.172
24	H	0.172
25	H	0.172
26	H	0.172

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	-63.999	0.000	0.000
y	0.000	-63.999	0.000
z	0.000	0.000	-63.999

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	14.333	0.000	0.000
y	0.000	14.333	0.000
z	0.000	0.000	14.333

<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: HF/CEP-121G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)