CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-390.556432
Energy at 298.15K	-390.577290
Nuclear repulsion energy	591.106336

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2961	2954	0.00
2	A₁	2926	2919	0.00
3	A₁	1504	1500	0.00
4	A₁	1027	1024	0.00
5	A₁	726	724	0.00
6	A₂	1111	1108	0.00
7	E	2933	2925	0.00
7	E	2933	2925	0.00
8	E	1468	1464	0.00
8	E	1468	1464	0.00
9	E	1367	1363	0.00
9	E	1367	1363	0.00
10	E	1212	1209	0.00
10	E	1212	1209	0.00
11	E	884	882	0.00
11	E	884	882	0.00
12	E	410	409	0.00
12	E	410	409	0.00
13	T₁	2961	2954	0.00
13	T₁	2961	2954	0.00
13	T₁	2961	2954	0.00
14	T₁	1323	1319	0.00
14	T₁	1323	1319	0.00
14	T₁	1323	1319	0.00
15	T₁	1275	1272	0.00
15	T₁	1275	1272	0.00
15	T₁	1275	1272	0.00
16	T₁	1105	1102	0.00
16	T₁	1105	1102	0.00
16	T₁	1105	1102	0.00
17	T₁	1015	1012	0.00
17	T₁	1015	1012	0.00
17	T₁	1015	1012	0.00
18	T₁	884	882	0.00
18	T₁	884	882	0.00
18	T₁	884	882	0.00
19	T₁	341	341	0.00
19	T₁	341	341	0.00
19	T₁	341	341	0.00
20	T₂	2967	2960	117.86
20	T₂	2967	2960	117.86
20	T₂	2967	2960	117.86
21	T₂	2948	2941	190.29
21	T₂	2948	2941	190.29
21	T₂	2948	2941	190.29
22	T₂	2930	2923	12.02
22	T₂	2930	2923	12.02
22	T₂	2930	2923	12.02
23	T₂	1481	1477	9.99
23	T₂	1481	1477	9.99
23	T₂	1481	1477	9.99
24	T₂	1356	1353	0.00
24	T₂	1356	1353	0.00
24	T₂	1356	1353	0.00
25	T₂	1293	1290	0.14
25	T₂	1293	1290	0.14
25	T₂	1293	1290	0.14
26	T₂	1093	1090	3.55
26	T₂	1093	1090	3.55
26	T₂	1093	1090	3.55
27	T₂	950	948	1.29
27	T₂	950	948	1.29
27	T₂	950	948	1.29
28	T₂	787	785	0.63
28	T₂	787	785	0.63
28	T₂	787	785	0.63
29	T₂	643	641	0.01
29	T₂	643	641	0.01
29	T₂	643	641	0.01
30	T₂	454	453	0.11
30	T₂	454	453	0.11
30	T₂	454	453	0.11

Unscaled Zero Point Vibrational Energy (zpe) 52111.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 51980.9 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 BLYP/6-311G*

A	B	C
0.05512	0.05512	0.05512

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

Geometric Data calculated at BLYP/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.899	0.899	0.899
C2	-0.899	-0.899	0.899
C3	-0.899	0.899	-0.899
C4	0.899	-0.899	-0.899
C5	0.000	0.000	1.793
C6	0.000	0.000	-1.793
C7	0.000	1.793	0.000
C8	0.000	-1.793	0.000
C9	1.793	0.000	0.000
C10	-1.793	0.000	0.000
H11	1.536	1.536	1.536
H12	-1.536	-1.536	1.536
H13	-1.536	1.536	-1.536
H14	1.536	-1.536	-1.536
H15	2.453	-0.625	0.625
H16	2.453	0.625	-0.625
H17	-2.453	-0.625	-0.625
H18	-2.453	0.625	0.625
H19	-0.625	2.453	0.625
H20	0.625	2.453	-0.625
H21	0.625	-2.453	0.625
H22	-0.625	-2.453	-0.625
H23	-0.625	0.625	2.453
H24	0.625	-0.625	2.453
H25	0.625	0.625	-2.453
H26	-0.625	-0.625	-2.453

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		2.5430	2.5430	2.5430	1.5545	2.9775	1.5545	2.9775	1.5545	2.9775	1.1033	3.5022	3.5022	3.5022	2.1942	2.1942	3.9857	3.3746	2.1942	2.1942	3.3746	3.9857	2.1942	2.1942	3.3746	3.9857
C2	2.5430		2.5430	2.5430	1.5545	2.9775	2.9775	1.5545	2.9775	1.5545	3.5022	1.1033	3.5022	3.5022	3.3746	3.9857	2.1942	2.1942	3.3746	3.9857	2.1942	2.1942	2.1942	2.1942	3.9857	3.3746
C3	2.5430	2.5430		2.5430	2.9775	1.5545	1.5545	2.9775	2.9775	1.5545	3.5022	3.5022	1.1033	3.5022	3.9857	3.3746	2.1942	2.1942	2.1942	2.1942	3.9857	3.3746	3.3746	3.9857	2.1942	2.1942
C4	2.5430	2.5430	2.5430		2.9775	1.5545	2.9775	1.5545	1.5545	2.9775	3.5022	3.5022	3.5022	1.1033	2.1942	2.1942	3.3746	3.9857	3.9857	3.3746	2.1942	2.1942	3.9857	3.3746	2.1942	2.1942
C5	1.5545	1.5545	2.9775	2.9775		3.5866	2.5361	2.5361	2.5361	2.5361	2.1875	2.1875	3.9754	3.9754	2.7881	3.5014	3.5014	2.7881	2.7881	3.5014	2.7881	3.5014	1.1035	1.1035	4.3377	4.3377
C6	2.9775	2.9775	1.5545	1.5545	3.5866		2.5361	2.5361	2.5361	2.5361	3.9754	3.9754	2.1875	2.1875	3.5014	2.7881	2.7881	3.5014	3.5014	2.7881	3.5014	2.7881	4.3377	4.3377	1.1035	1.1035
C7	1.5545	2.9775	1.5545	2.9775	2.5361	2.5361		3.5866	2.5361	2.5361	2.1875	3.9754	2.1875	3.9754	3.5014	2.7881	3.5014	2.7881	1.1035	1.1035	4.3377	4.3377	2.7881	3.5014	2.7881	3.5014
C8	2.9775	1.5545	2.9775	1.5545	2.5361	2.5361	3.5866		2.5361	2.5361	3.9754	2.1875	3.9754	2.1875	2.7881	3.5014	2.7881	3.5014	4.3377	4.3377	1.1035	1.1035	3.5014	2.7881	3.5014	2.7881
C9	1.5545	2.9775	2.9775	1.5545	2.5361	2.5361	2.5361	2.5361		3.5866	2.1875	3.9754	3.9754	2.1875	1.1035	1.1035	4.3377	4.3377	3.5014	2.7881	2.7881	3.5014	3.5014	2.7881	2.7881	3.5014
C10	2.9775	1.5545	1.5545	2.9775	2.5361	2.5361	2.5361	2.5361	3.5866		3.9754	2.1875	2.1875	3.9754	4.3377	4.3377	1.1035	1.1035	2.7881	3.5014	3.5014	2.7881	2.7881	3.5014	3.5014	2.7881
H11	1.1033	3.5022	3.5022	3.5022	2.1875	3.9754	2.1875	3.9754	2.1875	3.9754		4.3446	4.3446	4.3446	2.5184	2.5184	5.0257	4.1921	2.5184	2.5184	4.1921	5.0257	2.5184	2.5184	4.1921	5.0257
H12	3.5022	1.1033	3.5022	3.5022	2.1875	3.9754	3.9754	2.1875	3.9754	2.1875	4.3446		4.3446	4.3446	4.1921	5.0257	2.5184	2.5184	4.1921	5.0257	2.5184	2.5184	2.5184	2.5184	5.0257	4.1921
H13	3.5022	3.5022	1.1033	3.5022	3.9754	2.1875	2.1875	3.9754	3.9754	2.1875	4.3446	4.3446		4.3446	5.0257	4.1921	2.5184	2.5184	2.5184	2.5184	5.0257	4.1921	4.1921	5.0257	2.5184	2.5184
H14	3.5022	3.5022	3.5022	1.1033	3.9754	2.1875	3.9754	2.1875	2.1875	3.9754	4.3446	4.3446	4.3446		2.5184	2.5184	4.1921	5.0257	5.0257	4.1921	2.5184	2.5184	5.0257	4.1921	2.5184	2.5184
H15	2.1942	3.3746	3.9857	2.1942	2.7881	3.5014	3.5014	2.7881	1.1035	4.3377	2.5184	4.1921	5.0257	2.5184		1.7687	5.0634	5.0634	4.3538	3.7925	2.5851	3.7925	3.7925	2.5851	3.7925	4.3538
H16	2.1942	3.9857	3.3746	2.1942	3.5014	2.7881	2.7881	3.5014	1.1035	4.3377	2.5184	5.0257	4.1921	2.5184	1.7687		5.0634	5.0634	3.7925	2.5851	3.7925	4.3538	4.3538	3.7925	2.5851	3.7925
H17	3.9857	2.1942	2.1942	3.3746	3.5014	2.7881	3.5014	2.7881	4.3377	1.1035	5.0257	2.5184	2.5184	4.1921	5.0634	5.0634		1.7687	3.7925	4.3538	3.7925	2.5851	3.7925	4.3538	3.7925	2.5851
H18	3.3746	2.1942	2.1942	3.9857	2.7881	3.5014	2.7881	3.5014	4.3377	1.1035	4.1921	2.5184	2.5184	5.0257	5.0634	5.0634	1.7687		2.5851	3.7925	4.3538	3.7925	2.5851	3.7925	4.3538	3.7925
H19	2.1942	3.3746	2.1942	3.9857	2.7881	3.5014	1.1035	4.3377	3.5014	2.7881	2.5184	4.1921	2.5184	5.0257	4.3538	3.7925	3.7925	2.5851		1.7687	5.0634	5.0634	2.5851	3.7925	3.7925	4.3538
H20	2.1942	3.9857	2.1942	3.3746	3.5014	2.7881	1.1035	4.3377	2.7881	3.5014	2.5184	5.0257	2.5184	4.1921	3.7925	2.5851	4.3538	3.7925	1.7687		5.0634	5.0634	3.7925	4.3538	2.5851	3.7925
H21	3.3746	2.1942	3.9857	2.1942	2.7881	3.5014	4.3377	1.1035	2.7881	3.5014	4.1921	2.5184	5.0257	2.5184	2.5851	3.7925	3.7925	4.3538	5.0634	5.0634		1.7687	3.7925	2.5851	4.3538	3.7925
H22	3.9857	2.1942	3.3746	2.1942	3.5014	2.7881	4.3377	1.1035	3.5014	2.7881	5.0257	2.5184	4.1921	2.5184	3.7925	4.3538	2.5851	3.7925	5.0634	5.0634	1.7687		4.3538	3.7925	3.7925	2.5851
H23	2.1942	2.1942	3.3746	3.9857	1.1035	4.3377	2.7881	3.5014	3.5014	2.7881	2.5184	2.5184	4.1921	5.0257	3.7925	4.3538	3.7925	2.5851	2.5851	3.7925	3.7925	4.3538		1.7687	5.0634	5.0634
H24	2.1942	2.1942	3.9857	3.3746	1.1035	4.3377	3.5014	2.7881	2.7881	3.5014	2.5184	2.5184	5.0257	4.1921	2.5851	3.7925	4.3538	3.7925	3.7925	4.3538	2.5851	3.7925	1.7687		5.0634	5.0634
H25	3.3746	3.9857	2.1942	2.1942	4.3377	1.1035	2.7881	3.5014	2.7881	3.5014	4.1921	5.0257	2.5184	2.5184	3.7925	2.5851	3.7925	4.3538	3.7925	2.5851	4.3538	3.7925	5.0634	5.0634		1.7687
H26	3.9857	3.3746	2.1942	2.1942	4.3377	1.1035	3.5014	2.7881	3.5014	2.7881	5.0257	4.1921	2.5184	2.5184	4.3538	3.7925	2.5851	3.7925	4.3538	3.7925	3.7925	2.5851	5.0634	5.0634	1.7687

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.763	C1	C5	H23	110.124
C1	C5	H24	110.124	C1	C7	C3	109.763
C1	C7	H19	110.124	C1	C7	H20	110.124
C1	C9	C4	109.763	C1	C9	H15	110.124
C1	C9	H16	110.124	C2	C5	H23	110.124
C2	C5	H24	110.124	C2	C8	C4	109.763
C2	C8	H21	110.124	C2	C8	H22	110.124
C2	C10	C3	109.763	C2	C10	H17	110.124
C2	C10	H18	110.124	C3	C6	C4	109.763
C3	C6	H25	110.124	C3	C6	H26	110.124
C3	C7	H19	110.124	C3	C7	H20	110.124
C3	C10	H17	110.124	C3	C10	H18	110.124
C4	C6	H25	110.124	C4	C6	H26	110.124
C4	C8	H21	110.124	C4	C8	H22	110.124
C4	C9	H15	110.124	C4	C9	H16	110.124
C5	C1	C7	109.325	C5	C1	C9	109.325
C5	C1	H11	109.617	C5	C2	C8	109.325
C5	C2	C10	109.325	C5	C2	H12	109.617
C6	C3	C7	109.325	C6	C3	C10	109.325
C6	C3	H13	109.617	C6	C4	C8	109.325
C6	C4	C9	109.325	C6	C4	H14	109.617
C7	C1	C9	109.325	C7	C1	H11	109.617
C7	C3	C10	109.325	C7	C3	H13	109.617
C8	C2	C10	109.325	C8	C2	H12	109.617
C8	C4	C9	109.325	C8	C4	H14	109.617
C9	C1	H11	109.617	C9	C4	H14	109.617
C10	C2	H12	109.617	C10	C3	H13	109.617
H15	C9	H16	106.536	H17	C10	H18	106.536
H19	C7	H20	106.536	H21	C8	H22	106.536
H23	C5	H24	106.536	H25	C6	H26	106.536

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.174
2	C	-0.174
3	C	-0.174
4	C	-0.174
5	C	-0.378
6	C	-0.378
7	C	-0.378
8	C	-0.378
9	C	-0.378
10	C	-0.378
11	H	0.179
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.187
16	H	0.187
17	H	0.187
18	H	0.187
19	H	0.187
20	H	0.187
21	H	0.187
22	H	0.187
23	H	0.187
24	H	0.187
25	H	0.187
26	H	0.187

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	-64.958	0.000	0.000
y	0.000	-64.958	0.000
z	0.000	0.000	-64.958

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	15.532	0.000	0.000
y	0.000	15.532	0.000
z	0.000	0.000	15.532

<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: BLYP/6-311G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: BLYP/6-311G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)