CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G*

	hartrees
Energy at 0K	-390.518851
Energy at 298.15K	-390.539999
Nuclear repulsion energy	599.644415

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 B1B95/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2932	0.00
2	A₁	3052	2897	0.00
3	A₁	1538	1460	0.00
4	A₁	1055	1001	0.00
5	A₁	773	734	0.00
6	A₂	1149	1091	0.00
7	E	3057	2902	0.00
7	E	3057	2902	0.00
8	E	1505	1428	0.00
8	E	1505	1428	0.00
9	E	1440	1367	0.00
9	E	1440	1367	0.00
10	E	1257	1193	0.00
10	E	1257	1193	0.00
11	E	961	913	0.00
11	E	961	913	0.00
12	E	413	393	0.00
12	E	413	393	0.00
13	T₁	3101	2944	0.00
13	T₁	3101	2944	0.00
13	T₁	3101	2944	0.00
14	T₁	1371	1301	0.00
14	T₁	1371	1301	0.00
14	T₁	1371	1301	0.00
15	T₁	1355	1287	0.00
15	T₁	1355	1287	0.00
15	T₁	1355	1287	0.00
16	T₁	1144	1086	0.00
16	T₁	1144	1086	0.00
16	T₁	1144	1086	0.00
17	T₁	1098	1042	0.00
17	T₁	1098	1042	0.00
17	T₁	1098	1042	0.00
18	T₁	909	863	0.00
18	T₁	909	863	0.00
18	T₁	909	863	0.00
19	T₁	352	335	0.00
19	T₁	352	335	0.00
19	T₁	352	335	0.00
20	T₂	3103	2945	73.08
20	T₂	3103	2945	73.08
20	T₂	3103	2945	73.08
21	T₂	3080	2924	135.20
21	T₂	3080	2924	135.20
21	T₂	3080	2924	135.20
22	T₂	3055	2900	41.86
22	T₂	3055	2900	41.86
22	T₂	3055	2900	41.86
23	T₂	1518	1442	11.06
23	T₂	1518	1442	11.06
23	T₂	1518	1442	11.06
24	T₂	1415	1343	0.01
24	T₂	1415	1343	0.01
24	T₂	1415	1343	0.01
25	T₂	1376	1306	0.19
25	T₂	1376	1306	0.19
25	T₂	1376	1306	0.19
26	T₂	1137	1079	2.41
26	T₂	1137	1079	2.41
26	T₂	1137	1079	2.41
27	T₂	1005	954	1.46
27	T₂	1005	954	1.46
27	T₂	1005	954	1.46
28	T₂	857	814	0.08
28	T₂	857	814	0.08
28	T₂	857	814	0.08
29	T₂	657	624	0.06
29	T₂	657	624	0.06
29	T₂	657	624	0.06
30	T₂	442	420	0.22
30	T₂	442	420	0.22
30	T₂	442	420	0.22

Unscaled Zero Point Vibrational Energy (zpe) 54422.3 cm^-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 51663.1 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 B1B95/6-31G*

A	B	C
0.05680	0.05680	0.05680

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

Geometric Data calculated at B1B95/6-31G*

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	1.766
C6	0.000	0.000	-1.766
C7	0.000	1.766	0.000
C8	0.000	-1.766	0.000
C9	1.766	0.000	0.000
C10	-1.766	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	2.418	-0.624	0.624
H16	2.418	0.624	-0.624
H17	-2.418	-0.624	-0.624
H18	-2.418	0.624	0.624
H19	-0.624	2.418	0.624
H20	0.624	2.418	-0.624
H21	0.624	-2.418	0.624
H22	-0.624	-2.418	-0.624
H23	-0.624	0.624	2.418
H24	0.624	-0.624	2.418
H25	0.624	0.624	-2.418
H26	-0.624	-0.624	-2.418

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		2.5027	2.5027	2.5027	1.5303	2.9311	1.5303	2.9311	1.5303	2.9311	1.0956	3.4556	3.4556	3.4556	2.1664	2.1664	3.9316	3.3232	2.1664	2.1664	3.3232	3.9316	2.1664	2.1664	3.3232	3.9316
C2	2.5027		2.5027	2.5027	1.5303	2.9311	2.9311	1.5303	2.9311	1.5303	3.4556	1.0956	3.4556	3.4556	3.3232	3.9316	2.1664	2.1664	3.3232	3.9316	2.1664	2.1664	2.1664	2.1664	3.9316	3.3232
C3	2.5027	2.5027		2.5027	2.9311	1.5303	1.5303	2.9311	2.9311	1.5303	3.4556	3.4556	1.0956	3.4556	3.9316	3.3232	2.1664	2.1664	2.1664	2.1664	3.9316	3.3232	3.3232	3.9316	2.1664	2.1664
C4	2.5027	2.5027	2.5027		2.9311	1.5303	2.9311	1.5303	1.5303	2.9311	3.4556	3.4556	3.4556	1.0956	2.1664	2.1664	3.3232	3.9316	3.9316	3.3232	2.1664	2.1664	3.9316	3.3232	2.1664	2.1664
C5	1.5303	1.5303	2.9311	2.9311		3.5314	2.4971	2.4971	2.4971	2.4971	2.1602	2.1602	3.9222	3.9222	2.7457	3.4558	3.4558	2.7457	2.7457	3.4558	2.7457	3.4558	1.0967	1.0967	4.2753	4.2753
C6	2.9311	2.9311	1.5303	1.5303	3.5314		2.4971	2.4971	2.4971	2.4971	3.9222	3.9222	2.1602	2.1602	3.4558	2.7457	2.7457	3.4558	3.4558	2.7457	3.4558	2.7457	4.2753	4.2753	1.0967	1.0967
C7	1.5303	2.9311	1.5303	2.9311	2.4971	2.4971		3.5314	2.4971	2.4971	2.1602	3.9222	2.1602	3.9222	3.4558	2.7457	3.4558	2.7457	1.0967	1.0967	4.2753	4.2753	2.7457	3.4558	2.7457	3.4558
C8	2.9311	1.5303	2.9311	1.5303	2.4971	2.4971	3.5314		2.4971	2.4971	3.9222	2.1602	3.9222	2.1602	2.7457	3.4558	2.7457	3.4558	4.2753	4.2753	1.0967	1.0967	3.4558	2.7457	3.4558	2.7457
C9	1.5303	2.9311	2.9311	1.5303	2.4971	2.4971	2.4971	2.4971		3.5314	2.1602	3.9222	3.9222	2.1602	1.0967	1.0967	4.2753	4.2753	3.4558	2.7457	2.7457	3.4558	3.4558	2.7457	2.7457	3.4558
C10	2.9311	1.5303	1.5303	2.9311	2.4971	2.4971	2.4971	2.4971	3.5314		3.9222	2.1602	2.1602	3.9222	4.2753	4.2753	1.0967	1.0967	2.7457	3.4558	3.4558	2.7457	2.7457	3.4558	3.4558	2.7457
H11	1.0956	3.4556	3.4556	3.4556	2.1602	3.9222	2.1602	3.9222	2.1602	3.9222		4.2918	4.2918	4.2918	2.4886	2.4886	4.9651	4.1332	2.4886	2.4886	4.1332	4.9651	2.4886	2.4886	4.1332	4.9651
H12	3.4556	1.0956	3.4556	3.4556	2.1602	3.9222	3.9222	2.1602	3.9222	2.1602	4.2918		4.2918	4.2918	4.1332	4.9651	2.4886	2.4886	4.1332	4.9651	2.4886	2.4886	2.4886	2.4886	4.9651	4.1332
H13	3.4556	3.4556	1.0956	3.4556	3.9222	2.1602	2.1602	3.9222	3.9222	2.1602	4.2918	4.2918		4.2918	4.9651	4.1332	2.4886	2.4886	2.4886	2.4886	4.9651	4.1332	4.1332	4.9651	2.4886	2.4886
H14	3.4556	3.4556	3.4556	1.0956	3.9222	2.1602	3.9222	2.1602	2.1602	3.9222	4.2918	4.2918	4.2918		2.4886	2.4886	4.1332	4.9651	4.9651	4.1332	2.4886	2.4886	4.9651	4.1332	2.4886	2.4886
H15	2.1664	3.3232	3.9316	2.1664	2.7457	3.4558	3.4558	2.7457	1.0967	4.2753	2.4886	4.1332	4.9651	2.4886		1.7636	4.9937	4.9937	4.3010	3.7448	2.5373	3.7448	3.7448	2.5373	3.7448	4.3010
H16	2.1664	3.9316	3.3232	2.1664	3.4558	2.7457	2.7457	3.4558	1.0967	4.2753	2.4886	4.9651	4.1332	2.4886	1.7636		4.9937	4.9937	3.7448	2.5373	3.7448	4.3010	4.3010	3.7448	2.5373	3.7448
H17	3.9316	2.1664	2.1664	3.3232	3.4558	2.7457	3.4558	2.7457	4.2753	1.0967	4.9651	2.4886	2.4886	4.1332	4.9937	4.9937		1.7636	3.7448	4.3010	3.7448	2.5373	3.7448	4.3010	3.7448	2.5373
H18	3.3232	2.1664	2.1664	3.9316	2.7457	3.4558	2.7457	3.4558	4.2753	1.0967	4.1332	2.4886	2.4886	4.9651	4.9937	4.9937	1.7636		2.5373	3.7448	4.3010	3.7448	2.5373	3.7448	4.3010	3.7448
H19	2.1664	3.3232	2.1664	3.9316	2.7457	3.4558	1.0967	4.2753	3.4558	2.7457	2.4886	4.1332	2.4886	4.9651	4.3010	3.7448	3.7448	2.5373		1.7636	4.9937	4.9937	2.5373	3.7448	3.7448	4.3010
H20	2.1664	3.9316	2.1664	3.3232	3.4558	2.7457	1.0967	4.2753	2.7457	3.4558	2.4886	4.9651	2.4886	4.1332	3.7448	2.5373	4.3010	3.7448	1.7636		4.9937	4.9937	3.7448	4.3010	2.5373	3.7448
H21	3.3232	2.1664	3.9316	2.1664	2.7457	3.4558	4.2753	1.0967	2.7457	3.4558	4.1332	2.4886	4.9651	2.4886	2.5373	3.7448	3.7448	4.3010	4.9937	4.9937		1.7636	3.7448	2.5373	4.3010	3.7448
H22	3.9316	2.1664	3.3232	2.1664	3.4558	2.7457	4.2753	1.0967	3.4558	2.7457	4.9651	2.4886	4.1332	2.4886	3.7448	4.3010	2.5373	3.7448	4.9937	4.9937	1.7636		4.3010	3.7448	3.7448	2.5373
H23	2.1664	2.1664	3.3232	3.9316	1.0967	4.2753	2.7457	3.4558	3.4558	2.7457	2.4886	2.4886	4.1332	4.9651	3.7448	4.3010	3.7448	2.5373	2.5373	3.7448	3.7448	4.3010		1.7636	4.9937	4.9937
H24	2.1664	2.1664	3.9316	3.3232	1.0967	4.2753	3.4558	2.7457	2.7457	3.4558	2.4886	2.4886	4.9651	4.1332	2.5373	3.7448	4.3010	3.7448	3.7448	4.3010	2.5373	3.7448	1.7636		4.9937	4.9937
H25	3.3232	3.9316	2.1664	2.1664	4.2753	1.0967	2.7457	3.4558	2.7457	3.4558	4.1332	4.9651	2.4886	2.4886	3.7448	2.5373	3.7448	4.3010	3.7448	2.5373	4.3010	3.7448	4.9937	4.9937		1.7636
H26	3.9316	3.3232	2.1664	2.1664	4.2753	1.0967	3.4558	2.7457	3.4558	2.7457	4.9651	4.1332	2.4886	2.4886	4.3010	3.7448	2.5373	3.7448	4.3010	3.7448	3.7448	2.5373	4.9937	4.9937	1.7636

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.714	C1	C5	H23	110.013
C1	C5	H24	110.013	C1	C7	C3	109.714
C1	C7	H19	110.013	C1	C7	H20	110.013
C1	C9	C4	109.714	C1	C9	H15	110.013
C1	C9	H16	110.013	C2	C5	H23	110.013
C2	C5	H24	110.013	C2	C8	C4	109.714
C2	C8	H21	110.013	C2	C8	H22	110.013
C2	C10	C3	109.714	C2	C10	H17	110.013
C2	C10	H18	110.013	C3	C6	C4	109.714
C3	C6	H25	110.013	C3	C6	H26	110.013
C3	C7	H19	110.013	C3	C7	H20	110.013
C3	C10	H17	110.013	C3	C10	H18	110.013
C4	C6	H25	110.013	C4	C6	H26	110.013
C4	C8	H21	110.013	C4	C8	H22	110.013
C4	C9	H15	110.013	C4	C9	H16	110.013
C5	C1	C7	109.349	C5	C1	C9	109.349
C5	C1	H11	109.593	C5	C2	C8	109.349
C5	C2	C10	109.349	C5	C2	H12	109.593
C6	C3	C7	109.349	C6	C3	C10	109.349
C6	C3	H13	109.593	C6	C4	C8	109.349
C6	C4	C9	109.349	C6	C4	H14	109.593
C7	C1	C9	109.349	C7	C1	H11	109.593
C7	C3	C10	109.349	C7	C3	H13	109.593
C8	C2	C10	109.349	C8	C2	H12	109.593
C8	C4	C9	109.349	C8	C4	H14	109.593
C9	C1	H11	109.593	C9	C4	H14	109.593
C10	C2	H12	109.593	C10	C3	H13	109.593
H15	C9	H16	107.040	H17	C10	H18	107.040
H19	C7	H20	107.040	H21	C8	H22	107.040
H23	C5	H24	107.040	H25	C6	H26	107.040

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.144
2	C	-0.144
3	C	-0.144
4	C	-0.144
5	C	-0.299
6	C	-0.299
7	C	-0.299
8	C	-0.299
9	C	-0.299
10	C	-0.299
11	H	0.146
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.149
16	H	0.149
17	H	0.149
18	H	0.149
19	H	0.149
20	H	0.149
21	H	0.149
22	H	0.149
23	H	0.149
24	H	0.149
25	H	0.149
26	H	0.149

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	-62.566	0.000	0.000
y	0.000	-62.566	0.000
z	0.000	0.000	-62.566

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	13.905	0.000	0.000
y	0.000	13.905	0.000
z	0.000	0.000	13.905

<r²> (average value of r²) Å²

<r²>	314.789
(<r²>)^1/2	17.742

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B1B95/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)