CCCBDB calculation results Page

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

Energy calculated at B1B95/6-311G*

	hartrees
Energy at 0K	-390.590457
Energy at 298.15K	-390.611634
Nuclear repulsion energy	599.955418

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 B1B95/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3062	2935	0.00
2	A₁	3024	2899	0.00
3	A₁	1522	1459	0.00
4	A₁	1049	1006	0.00
5	A₁	769	737	0.00
6	A₂	1145	1097	0.00
7	E	3029	2903	0.00
7	E	3029	2903	0.00
8	E	1486	1425	0.00
8	E	1486	1425	0.00
9	E	1426	1367	0.00
9	E	1426	1367	0.00
10	E	1248	1196	0.00
10	E	1248	1196	0.00
11	E	954	914	0.00
11	E	954	914	0.00
12	E	413	396	0.00
12	E	413	396	0.00
13	T₁	3070	2943	0.00
13	T₁	3070	2943	0.00
13	T₁	3070	2943	0.00
14	T₁	1357	1301	0.00
14	T₁	1357	1301	0.00
14	T₁	1357	1301	0.00
15	T₁	1345	1289	0.00
15	T₁	1345	1289	0.00
15	T₁	1345	1289	0.00
16	T₁	1131	1085	0.00
16	T₁	1131	1085	0.00
16	T₁	1131	1085	0.00
17	T₁	1090	1045	0.00
17	T₁	1090	1045	0.00
17	T₁	1090	1045	0.00
18	T₁	901	863	0.00
18	T₁	901	863	0.00
18	T₁	901	863	0.00
19	T₁	356	341	0.00
19	T₁	356	341	0.00
19	T₁	356	341	0.00
20	T₂	3072	2945	87.30
20	T₂	3072	2945	87.30
20	T₂	3072	2945	87.30
21	T₂	3053	2926	158.55
21	T₂	3053	2926	158.55
21	T₂	3053	2926	158.55
22	T₂	3027	2902	46.87
22	T₂	3027	2902	46.87
22	T₂	3027	2902	46.87
23	T₂	1500	1438	13.28
23	T₂	1500	1438	13.28
23	T₂	1500	1438	13.28
24	T₂	1399	1341	1.36
24	T₂	1399	1341	1.36
24	T₂	1399	1341	1.36
25	T₂	1359	1303	0.03
25	T₂	1359	1303	0.03
25	T₂	1359	1303	0.03
26	T₂	1128	1081	2.87
26	T₂	1128	1081	2.87
26	T₂	1128	1081	2.87
27	T₂	998	957	2.18
27	T₂	998	957	2.18
27	T₂	998	957	2.18
28	T₂	853	818	0.32
28	T₂	853	818	0.32
28	T₂	853	818	0.32
29	T₂	654	627	0.03
29	T₂	654	627	0.03
29	T₂	654	627	0.03
30	T₂	444	425	0.15
30	T₂	444	425	0.15
30	T₂	444	425	0.15

Unscaled Zero Point Vibrational Energy (zpe) 53947.8 cm^-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 51714.3 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 B1B95/6-311G*

A	B	C
0.05686	0.05686	0.05686

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

Geometric Data calculated at B1B95/6-311G*

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	1.765
C6	0.000	0.000	-1.765
C7	0.000	1.765	0.000
C8	0.000	-1.765	0.000
C9	1.765	0.000	0.000
C10	-1.765	0.000	0.000
H11	1.517	1.517	1.517
H12	-1.517	-1.517	1.517
H13	-1.517	1.517	-1.517
H14	1.517	-1.517	-1.517
H15	2.417	-0.622	0.622
H16	2.417	0.622	-0.622
H17	-2.417	-0.622	-0.622
H18	-2.417	0.622	0.622
H19	-0.622	2.417	0.622
H20	0.622	2.417	-0.622
H21	0.622	-2.417	0.622
H22	-0.622	-2.417	-0.622
H23	-0.622	0.622	2.417
H24	0.622	-0.622	2.417
H25	0.622	0.622	-2.417
H26	-0.622	-0.622	-2.417

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		2.5018	2.5018	2.5018	1.5295	2.9297	1.5295	2.9297	1.5295	2.9297	1.0949	3.4541	3.4541	3.4541	2.1653	2.1653	3.9297	3.3223	2.1653	2.1653	3.3223	3.9297	2.1653	2.1653	3.3223	3.9297
C2	2.5018		2.5018	2.5018	1.5295	2.9297	2.9297	1.5295	2.9297	1.5295	3.4541	1.0949	3.4541	3.4541	3.3223	3.9297	2.1653	2.1653	3.3223	3.9297	2.1653	2.1653	2.1653	2.1653	3.9297	3.3223
C3	2.5018	2.5018		2.5018	2.9297	1.5295	1.5295	2.9297	2.9297	1.5295	3.4541	3.4541	1.0949	3.4541	3.9297	3.3223	2.1653	2.1653	2.1653	2.1653	3.9297	3.3223	3.3223	3.9297	2.1653	2.1653
C4	2.5018	2.5018	2.5018		2.9297	1.5295	2.9297	1.5295	1.5295	2.9297	3.4541	3.4541	3.4541	1.0949	2.1653	2.1653	3.3223	3.9297	3.9297	3.3223	2.1653	2.1653	3.9297	3.3223	2.1653	2.1653
C5	1.5295	1.5295	2.9297	2.9297		3.5293	2.4956	2.4956	2.4956	2.4956	2.1591	2.1591	3.9201	3.9201	2.7449	3.4537	3.4537	2.7449	2.7449	3.4537	2.7449	3.4537	1.0957	1.0957	4.2734	4.2734
C6	2.9297	2.9297	1.5295	1.5295	3.5293		2.4956	2.4956	2.4956	2.4956	3.9201	3.9201	2.1591	2.1591	3.4537	2.7449	2.7449	3.4537	3.4537	2.7449	3.4537	2.7449	4.2734	4.2734	1.0957	1.0957
C7	1.5295	2.9297	1.5295	2.9297	2.4956	2.4956		3.5293	2.4956	2.4956	2.1591	3.9201	2.1591	3.9201	3.4537	2.7449	3.4537	2.7449	1.0957	1.0957	4.2734	4.2734	2.7449	3.4537	2.7449	3.4537
C8	2.9297	1.5295	2.9297	1.5295	2.4956	2.4956	3.5293		2.4956	2.4956	3.9201	2.1591	3.9201	2.1591	2.7449	3.4537	2.7449	3.4537	4.2734	4.2734	1.0957	1.0957	3.4537	2.7449	3.4537	2.7449
C9	1.5295	2.9297	2.9297	1.5295	2.4956	2.4956	2.4956	2.4956		3.5293	2.1591	3.9201	3.9201	2.1591	1.0957	1.0957	4.2734	4.2734	3.4537	2.7449	2.7449	3.4537	3.4537	2.7449	2.7449	3.4537
C10	2.9297	1.5295	1.5295	2.9297	2.4956	2.4956	2.4956	2.4956	3.5293		3.9201	2.1591	2.1591	3.9201	4.2734	4.2734	1.0957	1.0957	2.7449	3.4537	3.4537	2.7449	2.7449	3.4537	3.4537	2.7449
H11	1.0949	3.4541	3.4541	3.4541	2.1591	3.9201	2.1591	3.9201	2.1591	3.9201		4.2897	4.2897	4.2897	2.4872	2.4872	4.9624	4.1320	2.4872	2.4872	4.1320	4.9624	2.4872	2.4872	4.1320	4.9624
H12	3.4541	1.0949	3.4541	3.4541	2.1591	3.9201	3.9201	2.1591	3.9201	2.1591	4.2897		4.2897	4.2897	4.1320	4.9624	2.4872	2.4872	4.1320	4.9624	2.4872	2.4872	2.4872	2.4872	4.9624	4.1320
H13	3.4541	3.4541	1.0949	3.4541	3.9201	2.1591	2.1591	3.9201	3.9201	2.1591	4.2897	4.2897		4.2897	4.9624	4.1320	2.4872	2.4872	2.4872	2.4872	4.9624	4.1320	4.1320	4.9624	2.4872	2.4872
H14	3.4541	3.4541	3.4541	1.0949	3.9201	2.1591	3.9201	2.1591	2.1591	3.9201	4.2897	4.2897	4.2897		2.4872	2.4872	4.1320	4.9624	4.9624	4.1320	2.4872	2.4872	4.9624	4.1320	2.4872	2.4872
H15	2.1653	3.3223	3.9297	2.1653	2.7449	3.4537	3.4537	2.7449	1.0957	4.2734	2.4872	4.1320	4.9624	2.4872		1.7605	4.9919	4.9919	4.2985	3.7429	2.5380	3.7429	3.7429	2.5380	3.7429	4.2985
H16	2.1653	3.9297	3.3223	2.1653	3.4537	2.7449	2.7449	3.4537	1.0957	4.2734	2.4872	4.9624	4.1320	2.4872	1.7605		4.9919	4.9919	3.7429	2.5380	3.7429	4.2985	4.2985	3.7429	2.5380	3.7429
H17	3.9297	2.1653	2.1653	3.3223	3.4537	2.7449	3.4537	2.7449	4.2734	1.0957	4.9624	2.4872	2.4872	4.1320	4.9919	4.9919		1.7605	3.7429	4.2985	3.7429	2.5380	3.7429	4.2985	3.7429	2.5380
H18	3.3223	2.1653	2.1653	3.9297	2.7449	3.4537	2.7449	3.4537	4.2734	1.0957	4.1320	2.4872	2.4872	4.9624	4.9919	4.9919	1.7605		2.5380	3.7429	4.2985	3.7429	2.5380	3.7429	4.2985	3.7429
H19	2.1653	3.3223	2.1653	3.9297	2.7449	3.4537	1.0957	4.2734	3.4537	2.7449	2.4872	4.1320	2.4872	4.9624	4.2985	3.7429	3.7429	2.5380		1.7605	4.9919	4.9919	2.5380	3.7429	3.7429	4.2985
H20	2.1653	3.9297	2.1653	3.3223	3.4537	2.7449	1.0957	4.2734	2.7449	3.4537	2.4872	4.9624	2.4872	4.1320	3.7429	2.5380	4.2985	3.7429	1.7605		4.9919	4.9919	3.7429	4.2985	2.5380	3.7429
H21	3.3223	2.1653	3.9297	2.1653	2.7449	3.4537	4.2734	1.0957	2.7449	3.4537	4.1320	2.4872	4.9624	2.4872	2.5380	3.7429	3.7429	4.2985	4.9919	4.9919		1.7605	3.7429	2.5380	4.2985	3.7429
H22	3.9297	2.1653	3.3223	2.1653	3.4537	2.7449	4.2734	1.0957	3.4537	2.7449	4.9624	2.4872	4.1320	2.4872	3.7429	4.2985	2.5380	3.7429	4.9919	4.9919	1.7605		4.2985	3.7429	3.7429	2.5380
H23	2.1653	2.1653	3.3223	3.9297	1.0957	4.2734	2.7449	3.4537	3.4537	2.7449	2.4872	2.4872	4.1320	4.9624	3.7429	4.2985	3.7429	2.5380	2.5380	3.7429	3.7429	4.2985		1.7605	4.9919	4.9919
H24	2.1653	2.1653	3.9297	3.3223	1.0957	4.2734	3.4537	2.7449	2.7449	3.4537	2.4872	2.4872	4.9624	4.1320	2.5380	3.7429	4.2985	3.7429	3.7429	4.2985	2.5380	3.7429	1.7605		4.9919	4.9919
H25	3.3223	3.9297	2.1653	2.1653	4.2734	1.0957	2.7449	3.4537	2.7449	3.4537	4.1320	4.9624	2.4872	2.4872	3.7429	2.5380	3.7429	4.2985	3.7429	2.5380	4.2985	3.7429	4.9919	4.9919		1.7605
H26	3.9297	3.3223	2.1653	2.1653	4.2734	1.0957	3.4537	2.7449	3.4537	2.7449	4.9624	4.1320	2.4872	2.4872	4.2985	3.7429	2.5380	3.7429	4.2985	3.7429	3.7429	2.5380	4.9919	4.9919	1.7605

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.738	C1	C5	H23	110.039
C1	C5	H24	110.039	C1	C7	C3	109.738
C1	C7	H19	110.039	C1	C7	H20	110.039
C1	C9	C4	109.738	C1	C9	H15	110.039
C1	C9	H16	110.039	C2	C5	H23	110.039
C2	C5	H24	110.039	C2	C8	C4	109.738
C2	C8	H21	110.039	C2	C8	H22	110.039
C2	C10	C3	109.738	C2	C10	H17	110.039
C2	C10	H18	110.039	C3	C6	C4	109.738
C3	C6	H25	110.039	C3	C6	H26	110.039
C3	C7	H19	110.039	C3	C7	H20	110.039
C3	C10	H17	110.039	C3	C10	H18	110.039
C4	C6	H25	110.039	C4	C6	H26	110.039
C4	C8	H21	110.039	C4	C8	H22	110.039
C4	C9	H15	110.039	C4	C9	H16	110.039
C5	C1	C7	109.337	C5	C1	C9	109.337
C5	C1	H11	109.605	C5	C2	C8	109.337
C5	C2	C10	109.337	C5	C2	H12	109.605
C6	C3	C7	109.337	C6	C3	C10	109.337
C6	C3	H13	109.605	C6	C4	C8	109.337
C6	C4	C9	109.337	C6	C4	H14	109.605
C7	C1	C9	109.337	C7	C1	H11	109.605
C7	C3	C10	109.337	C7	C3	H13	109.605
C8	C2	C10	109.337	C8	C2	H12	109.605
C8	C4	C9	109.337	C8	C4	H14	109.605
C9	C1	H11	109.605	C9	C4	H14	109.605
C10	C2	H12	109.605	C10	C3	H13	109.605
H15	C9	H16	106.910	H17	C10	H18	106.910
H19	C7	H20	106.910	H21	C8	H22	106.910
H23	C5	H24	106.910	H25	C6	H26	106.910

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.236
2	C	-0.236
3	C	-0.236
4	C	-0.236
5	C	-0.425
6	C	-0.425
7	C	-0.425
8	C	-0.425
9	C	-0.425
10	C	-0.425
11	H	0.212
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.220
16	H	0.220
17	H	0.220
18	H	0.220
19	H	0.220
20	H	0.220
21	H	0.220
22	H	0.220
23	H	0.220
24	H	0.220
25	H	0.220
26	H	0.220

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	-63.538	0.000	0.000
y	0.000	-63.538	0.000
z	0.000	0.000	-63.538

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	14.863	0.000	0.000
y	0.000	14.863	0.000
z	0.000	0.000	14.863

<r²> (average value of r²) Å²

<r²>	315.027
(<r²>)^1/2	17.749

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B1B95/6-311G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B1B95/6-311G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)