CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-390.211605
Energy at 298.15K	-390.232480
Nuclear repulsion energy	594.530382

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2952	0.00
2	A₁	2949	2919	0.00
3	A₁	1467	1452	0.00
4	A₁	1023	1012	0.00
5	A₁	749	741	0.00
6	A₂	1094	1083	0.00
7	E	2954	2924	0.00
7	E	2954	2924	0.00
8	E	1429	1415	0.00
8	E	1429	1415	0.00
9	E	1366	1352	0.00
9	E	1366	1352	0.00
10	E	1200	1188	0.00
10	E	1200	1188	0.00
11	E	913	904	0.00
11	E	913	904	0.00
12	E	408	404	0.00
12	E	408	404	0.00
13	T₁	2997	2966	0.00
13	T₁	2997	2966	0.00
13	T₁	2997	2966	0.00
14	T₁	1302	1289	0.00
14	T₁	1302	1289	0.00
14	T₁	1302	1289	0.00
15	T₁	1280	1267	0.00
15	T₁	1280	1267	0.00
15	T₁	1280	1267	0.00
16	T₁	1089	1077	0.00
16	T₁	1089	1077	0.00
16	T₁	1089	1077	0.00
17	T₁	1040	1029	0.00
17	T₁	1040	1029	0.00
17	T₁	1040	1029	0.00
18	T₁	875	866	0.00
18	T₁	875	866	0.00
18	T₁	875	866	0.00
19	T₁	340	336	0.00
19	T₁	340	336	0.00
19	T₁	340	336	0.00
20	T₂	3000	2969	69.72
20	T₂	3000	2969	69.72
20	T₂	3000	2969	69.72
21	T₂	2974	2944	130.20
21	T₂	2974	2944	130.20
21	T₂	2974	2944	130.20
22	T₂	2952	2922	29.99
22	T₂	2952	2922	29.99
22	T₂	2952	2922	29.99
23	T₂	1444	1429	8.61
23	T₂	1444	1429	8.61
23	T₂	1444	1429	8.61
24	T₂	1345	1331	0.19
24	T₂	1345	1331	0.19
24	T₂	1345	1331	0.19
25	T₂	1295	1282	0.34
25	T₂	1295	1282	0.34
25	T₂	1295	1282	0.34
26	T₂	1090	1079	2.45
26	T₂	1090	1079	2.45
26	T₂	1090	1079	2.45
27	T₂	965	955	1.13
27	T₂	965	955	1.13
27	T₂	965	955	1.13
28	T₂	813	805	0.33
28	T₂	813	805	0.33
28	T₂	813	805	0.33
29	T₂	640	634	0.00
29	T₂	640	634	0.00
29	T₂	640	634	0.00
30	T₂	446	441	0.09
30	T₂	446	441	0.09
30	T₂	446	441	0.09

Unscaled Zero Point Vibrational Energy (zpe) 52232.9 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 51694.9 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/6-31G(2df,p)

A	B	C
0.05583	0.05583	0.05583

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.892	0.892
C2	-0.892	-0.892	0.892
C3	-0.892	0.892	-0.892
C4	0.892	-0.892	-0.892
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	1.530	1.530	1.530
H12	-1.530	-1.530	1.530
H13	-1.530	1.530	-1.530
H14	1.530	-1.530	-1.530
H15	2.440	-0.628	0.628
H16	2.440	0.628	-0.628
H17	-2.440	-0.628	-0.628
H18	-2.440	0.628	0.628
H19	-0.628	2.440	0.628
H20	0.628	2.440	-0.628
H21	0.628	-2.440	0.628
H22	-0.628	-2.440	-0.628
H23	-0.628	0.628	2.440
H24	0.628	-0.628	2.440
H25	0.628	0.628	-2.440
H26	-0.628	-0.628	-2.440

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		2.5237	2.5237	2.5237	1.5435	2.9562	1.5435	2.9562	1.5435	2.9562	1.1045	3.4844	3.4844	3.4844	2.1853	2.1853	3.9654	3.3531	2.1853	2.1853	3.3531	3.9654	2.1853	2.1853	3.3531	3.9654
C2	2.5237		2.5237	2.5237	1.5435	2.9562	2.9562	1.5435	2.9562	1.5435	3.4844	1.1045	3.4844	3.4844	3.3531	3.9654	2.1853	2.1853	3.3531	3.9654	2.1853	2.1853	2.1853	2.1853	3.9654	3.3531
C3	2.5237	2.5237		2.5237	2.9562	1.5435	1.5435	2.9562	2.9562	1.5435	3.4844	3.4844	1.1045	3.4844	3.9654	3.3531	2.1853	2.1853	2.1853	2.1853	3.9654	3.3531	3.3531	3.9654	2.1853	2.1853
C4	2.5237	2.5237	2.5237		2.9562	1.5435	2.9562	1.5435	1.5435	2.9562	3.4844	3.4844	3.4844	1.1045	2.1853	2.1853	3.3531	3.9654	3.9654	3.3531	2.1853	2.1853	3.9654	3.3531	2.1853	2.1853
C5	1.5435	1.5435	2.9562	2.9562		3.5622	2.5188	2.5188	2.5188	2.5188	2.1782	2.1782	3.9553	3.9553	2.7708	3.4856	3.4856	2.7708	2.7708	3.4856	2.7708	3.4856	1.1055	1.1055	4.3133	4.3133
C6	2.9562	2.9562	1.5435	1.5435	3.5622		2.5188	2.5188	2.5188	2.5188	3.9553	3.9553	2.1782	2.1782	3.4856	2.7708	2.7708	3.4856	3.4856	2.7708	3.4856	2.7708	4.3133	4.3133	1.1055	1.1055
C7	1.5435	2.9562	1.5435	2.9562	2.5188	2.5188		3.5622	2.5188	2.5188	2.1782	3.9553	2.1782	3.9553	3.4856	2.7708	3.4856	2.7708	1.1055	1.1055	4.3133	4.3133	2.7708	3.4856	2.7708	3.4856
C8	2.9562	1.5435	2.9562	1.5435	2.5188	2.5188	3.5622		2.5188	2.5188	3.9553	2.1782	3.9553	2.1782	2.7708	3.4856	2.7708	3.4856	4.3133	4.3133	1.1055	1.1055	3.4856	2.7708	3.4856	2.7708
C9	1.5435	2.9562	2.9562	1.5435	2.5188	2.5188	2.5188	2.5188		3.5622	2.1782	3.9553	3.9553	2.1782	1.1055	1.1055	4.3133	4.3133	3.4856	2.7708	2.7708	3.4856	3.4856	2.7708	2.7708	3.4856
C10	2.9562	1.5435	1.5435	2.9562	2.5188	2.5188	2.5188	2.5188	3.5622		3.9553	2.1782	2.1782	3.9553	4.3133	4.3133	1.1055	1.1055	2.7708	3.4856	3.4856	2.7708	2.7708	3.4856	3.4856	2.7708
H11	1.1045	3.4844	3.4844	3.4844	2.1782	3.9553	2.1782	3.9553	2.1782	3.9553		4.3273	4.3273	4.3273	2.5095	2.5095	5.0071	4.1698	2.5095	2.5095	4.1698	5.0071	2.5095	2.5095	4.1698	5.0071
H12	3.4844	1.1045	3.4844	3.4844	2.1782	3.9553	3.9553	2.1782	3.9553	2.1782	4.3273		4.3273	4.3273	4.1698	5.0071	2.5095	2.5095	4.1698	5.0071	2.5095	2.5095	2.5095	2.5095	5.0071	4.1698
H13	3.4844	3.4844	1.1045	3.4844	3.9553	2.1782	2.1782	3.9553	3.9553	2.1782	4.3273	4.3273		4.3273	5.0071	4.1698	2.5095	2.5095	2.5095	2.5095	5.0071	4.1698	4.1698	5.0071	2.5095	2.5095
H14	3.4844	3.4844	3.4844	1.1045	3.9553	2.1782	3.9553	2.1782	2.1782	3.9553	4.3273	4.3273	4.3273		2.5095	2.5095	4.1698	5.0071	5.0071	4.1698	2.5095	2.5095	5.0071	4.1698	2.5095	2.5095
H15	2.1853	3.3531	3.9654	2.1853	2.7708	3.4856	3.4856	2.7708	1.1055	4.3133	2.5095	4.1698	5.0071	2.5095		1.7756	5.0387	5.0387	4.3383	3.7776	2.5627	3.7776	3.7776	2.5627	3.7776	4.3383
H16	2.1853	3.9654	3.3531	2.1853	3.4856	2.7708	2.7708	3.4856	1.1055	4.3133	2.5095	5.0071	4.1698	2.5095	1.7756		5.0387	5.0387	3.7776	2.5627	3.7776	4.3383	4.3383	3.7776	2.5627	3.7776
H17	3.9654	2.1853	2.1853	3.3531	3.4856	2.7708	3.4856	2.7708	4.3133	1.1055	5.0071	2.5095	2.5095	4.1698	5.0387	5.0387		1.7756	3.7776	4.3383	3.7776	2.5627	3.7776	4.3383	3.7776	2.5627
H18	3.3531	2.1853	2.1853	3.9654	2.7708	3.4856	2.7708	3.4856	4.3133	1.1055	4.1698	2.5095	2.5095	5.0071	5.0387	5.0387	1.7756		2.5627	3.7776	4.3383	3.7776	2.5627	3.7776	4.3383	3.7776
H19	2.1853	3.3531	2.1853	3.9654	2.7708	3.4856	1.1055	4.3133	3.4856	2.7708	2.5095	4.1698	2.5095	5.0071	4.3383	3.7776	3.7776	2.5627		1.7756	5.0387	5.0387	2.5627	3.7776	3.7776	4.3383
H20	2.1853	3.9654	2.1853	3.3531	3.4856	2.7708	1.1055	4.3133	2.7708	3.4856	2.5095	5.0071	2.5095	4.1698	3.7776	2.5627	4.3383	3.7776	1.7756		5.0387	5.0387	3.7776	4.3383	2.5627	3.7776
H21	3.3531	2.1853	3.9654	2.1853	2.7708	3.4856	4.3133	1.1055	2.7708	3.4856	4.1698	2.5095	5.0071	2.5095	2.5627	3.7776	3.7776	4.3383	5.0387	5.0387		1.7756	3.7776	2.5627	4.3383	3.7776
H22	3.9654	2.1853	3.3531	2.1853	3.4856	2.7708	4.3133	1.1055	3.4856	2.7708	5.0071	2.5095	4.1698	2.5095	3.7776	4.3383	2.5627	3.7776	5.0387	5.0387	1.7756		4.3383	3.7776	3.7776	2.5627
H23	2.1853	2.1853	3.3531	3.9654	1.1055	4.3133	2.7708	3.4856	3.4856	2.7708	2.5095	2.5095	4.1698	5.0071	3.7776	4.3383	3.7776	2.5627	2.5627	3.7776	3.7776	4.3383		1.7756	5.0387	5.0387
H24	2.1853	2.1853	3.9654	3.3531	1.1055	4.3133	3.4856	2.7708	2.7708	3.4856	2.5095	2.5095	5.0071	4.1698	2.5627	3.7776	4.3383	3.7776	3.7776	4.3383	2.5627	3.7776	1.7756		5.0387	5.0387
H25	3.3531	3.9654	2.1853	2.1853	4.3133	1.1055	2.7708	3.4856	2.7708	3.4856	4.1698	5.0071	2.5095	2.5095	3.7776	2.5627	3.7776	4.3383	3.7776	2.5627	4.3383	3.7776	5.0387	5.0387		1.7756
H26	3.9654	3.3531	2.1853	2.1853	4.3133	1.1055	3.4856	2.7708	3.4856	2.7708	5.0071	4.1698	2.5095	2.5095	4.3383	3.7776	2.5627	3.7776	4.3383	3.7776	3.7776	2.5627	5.0387	5.0387	1.7756

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.681	C1	C5	H23	110.069
C1	C5	H24	110.069	C1	C7	C3	109.681
C1	C7	H19	110.069	C1	C7	H20	110.069
C1	C9	C4	109.681	C1	C9	H15	110.069
C1	C9	H16	110.069	C2	C5	H23	110.069
C2	C5	H24	110.069	C2	C8	C4	109.681
C2	C8	H21	110.069	C2	C8	H22	110.069
C2	C10	C3	109.681	C2	C10	H17	110.069
C2	C10	H18	110.069	C3	C6	C4	109.681
C3	C6	H25	110.069	C3	C6	H26	110.069
C3	C7	H19	110.069	C3	C7	H20	110.069
C3	C10	H17	110.069	C3	C10	H18	110.069
C4	C6	H25	110.069	C4	C6	H26	110.069
C4	C8	H21	110.069	C4	C8	H22	110.069
C4	C9	H15	110.069	C4	C9	H16	110.069
C5	C1	C7	109.366	C5	C1	C9	109.366
C5	C1	H11	109.576	C5	C2	C8	109.366
C5	C2	C10	109.366	C5	C2	H12	109.576
C6	C3	C7	109.366	C6	C3	C10	109.366
C6	C3	H13	109.576	C6	C4	C8	109.366
C6	C4	C9	109.366	C6	C4	H14	109.576
C7	C1	C9	109.366	C7	C1	H11	109.576
C7	C3	C10	109.366	C7	C3	H13	109.576
C8	C2	C10	109.366	C8	C2	H12	109.576
C8	C4	C9	109.366	C8	C4	H14	109.576
C9	C1	H11	109.576	C9	C4	H14	109.576
C10	C2	H12	109.576	C10	C3	H13	109.576
H15	C9	H16	106.846	H17	C10	H18	106.846
H19	C7	H20	106.846	H21	C8	H22	106.846
H23	C5	H24	106.846	H25	C6	H26	106.846

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.004
4	C	-0.004
5	C	-0.230
6	C	-0.230
7	C	-0.230
8	C	-0.230
9	C	-0.230
10	C	-0.230
11	H	0.067
12	H	0.067
13	H	0.067
14	H	0.067
15	H	0.094
16	H	0.094
17	H	0.094
18	H	0.094
19	H	0.094
20	H	0.094
21	H	0.094
22	H	0.094
23	H	0.094
24	H	0.094
25	H	0.094
26	H	0.094

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	-62.911	0.000	0.000
y	0.000	-62.911	0.000
z	0.000	0.000	-62.911

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	14.736	0.000	0.000
y	0.000	14.736	0.000
z	0.000	0.000	14.736

<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: PBEPBE/6-31G(2df,p)

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: PBEPBE/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)