CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-390.716975
Energy at 298.15K	-390.738337
HF Energy	-390.716975
Nuclear repulsion energy	597.594208

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2933	0.00
2	A₁	3029	2897	0.00
3	A₁	1537	1470	0.00
4	A₁	1069	1022	0.00
5	A₁	769	735	0.00
6	A₂	1157	1106	0.00
7	E	3030	2898	0.00
7	E	3030	2898	0.00
8	E	1499	1434	0.00
8	E	1499	1434	0.00
9	E	1429	1367	0.00
9	E	1429	1367	0.00
10	E	1263	1208	0.00
10	E	1263	1208	0.00
11	E	941	900	0.00
11	E	941	900	0.00
12	E	425	406	0.00
12	E	425	406	0.00
13	T₁	3072	2938	0.00
13	T₁	3072	2938	0.00
13	T₁	3072	2938	0.00
14	T₁	1369	1310	0.00
14	T₁	1369	1310	0.00
14	T₁	1369	1310	0.00
15	T₁	1345	1287	0.00
15	T₁	1345	1287	0.00
15	T₁	1345	1287	0.00
16	T₁	1164	1113	0.00
16	T₁	1164	1113	0.00
16	T₁	1164	1113	0.00
17	T₁	1080	1033	0.00
17	T₁	1080	1033	0.00
17	T₁	1080	1033	0.00
18	T₁	921	881	0.00
18	T₁	921	881	0.00
18	T₁	921	881	0.00
19	T₁	354	339	0.00
19	T₁	354	339	0.00
19	T₁	354	339	0.00
20	T₂	3077	2943	84.35
20	T₂	3077	2943	84.35
20	T₂	3077	2943	84.35
21	T₂	3056	2924	129.40
21	T₂	3056	2924	129.40
21	T₂	3056	2924	129.40
22	T₂	3029	2898	46.70
22	T₂	3029	2898	46.70
22	T₂	3029	2898	46.70
23	T₂	1513	1447	12.87
23	T₂	1513	1447	12.87
23	T₂	1513	1447	12.87
24	T₂	1407	1346	1.35
24	T₂	1407	1346	1.35
24	T₂	1407	1346	1.35
25	T₂	1370	1311	0.10
25	T₂	1370	1311	0.10
25	T₂	1370	1311	0.10
26	T₂	1140	1090	3.45
26	T₂	1140	1090	3.45
26	T₂	1140	1090	3.45
27	T₂	998	955	1.85
27	T₂	998	955	1.85
27	T₂	998	955	1.85
28	T₂	831	794	0.62
28	T₂	831	794	0.62
28	T₂	831	794	0.62
29	T₂	673	644	0.01
29	T₂	673	644	0.01
29	T₂	673	644	0.01
30	T₂	477	456	0.08
30	T₂	477	456	0.08
30	T₂	477	456	0.08

Unscaled Zero Point Vibrational Energy (zpe) 54212.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 51854.4 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 wB97X-D/6-311G**

A	B	C
0.05638	0.05638	0.05638

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.888	0.888
C2	-0.888	-0.888	0.888
C3	-0.888	0.888	-0.888
C4	0.888	-0.888	-0.888
C5	0.000	0.000	1.773
C6	0.000	0.000	-1.773
C7	0.000	1.773	0.000
C8	0.000	-1.773	0.000
C9	1.773	0.000	0.000
C10	-1.773	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	2.425	-0.623	0.623
H16	2.425	0.623	-0.623
H17	-2.425	-0.623	-0.623
H18	-2.425	0.623	0.623
H19	-0.623	2.425	0.623
H20	0.623	2.425	-0.623
H21	0.623	-2.425	0.623
H22	-0.623	-2.425	-0.623
H23	-0.623	0.623	2.425
H24	0.623	-0.623	2.425
H25	0.623	0.623	-2.425
H26	-0.623	-0.623	-2.425

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		2.5128	2.5128	2.5128	1.5366	2.9431	1.5366	2.9431	1.5366	2.9431	1.0950	3.4651	3.4651	3.4651	2.1716	2.1716	3.9430	3.3343	2.1716	2.1716	3.3343	3.9430	2.1716	2.1716	3.3343	3.9430
C2	2.5128		2.5128	2.5128	1.5366	2.9431	2.9431	1.5366	2.9431	1.5366	3.4651	1.0950	3.4651	3.4651	3.3343	3.9430	2.1716	2.1716	3.3343	3.9430	2.1716	2.1716	2.1716	2.1716	3.9430	3.3343
C3	2.5128	2.5128		2.5128	2.9431	1.5366	1.5366	2.9431	2.9431	1.5366	3.4651	3.4651	1.0950	3.4651	3.9430	3.3343	2.1716	2.1716	2.1716	2.1716	3.9430	3.3343	3.3343	3.9430	2.1716	2.1716
C4	2.5128	2.5128	2.5128		2.9431	1.5366	2.9431	1.5366	1.5366	2.9431	3.4651	3.4651	3.4651	1.0950	2.1716	2.1716	3.3343	3.9430	3.9430	3.3343	2.1716	2.1716	3.9430	3.3343	2.1716	2.1716
C5	1.5366	1.5366	2.9431	2.9431		3.5461	2.5075	2.5075	2.5075	2.5075	2.1653	2.1653	3.9336	3.9336	2.7550	3.4656	3.4656	2.7550	2.7550	3.4656	2.7550	3.4656	1.0962	1.0962	4.2894	4.2894
C6	2.9431	2.9431	1.5366	1.5366	3.5461		2.5075	2.5075	2.5075	2.5075	3.9336	3.9336	2.1653	2.1653	3.4656	2.7550	2.7550	3.4656	3.4656	2.7550	3.4656	2.7550	4.2894	4.2894	1.0962	1.0962
C7	1.5366	2.9431	1.5366	2.9431	2.5075	2.5075		3.5461	2.5075	2.5075	2.1653	3.9336	2.1653	3.9336	3.4656	2.7550	3.4656	2.7550	1.0962	1.0962	4.2894	4.2894	2.7550	3.4656	2.7550	3.4656
C8	2.9431	1.5366	2.9431	1.5366	2.5075	2.5075	3.5461		2.5075	2.5075	3.9336	2.1653	3.9336	2.1653	2.7550	3.4656	2.7550	3.4656	4.2894	4.2894	1.0962	1.0962	3.4656	2.7550	3.4656	2.7550
C9	1.5366	2.9431	2.9431	1.5366	2.5075	2.5075	2.5075	2.5075		3.5461	2.1653	3.9336	3.9336	2.1653	1.0962	1.0962	4.2894	4.2894	3.4656	2.7550	2.7550	3.4656	3.4656	2.7550	2.7550	3.4656
C10	2.9431	1.5366	1.5366	2.9431	2.5075	2.5075	2.5075	2.5075	3.5461		3.9336	2.1653	2.1653	3.9336	4.2894	4.2894	1.0962	1.0962	2.7550	3.4656	3.4656	2.7550	2.7550	3.4656	3.4656	2.7550
H11	1.0950	3.4651	3.4651	3.4651	2.1653	3.9336	2.1653	3.9336	2.1653	3.9336		4.3010	4.3010	4.3010	2.4938	2.4938	4.9758	4.1444	2.4938	2.4938	4.1444	4.9758	2.4938	2.4938	4.1444	4.9758
H12	3.4651	1.0950	3.4651	3.4651	2.1653	3.9336	3.9336	2.1653	3.9336	2.1653	4.3010		4.3010	4.3010	4.1444	4.9758	2.4938	2.4938	4.1444	4.9758	2.4938	2.4938	2.4938	2.4938	4.9758	4.1444
H13	3.4651	3.4651	1.0950	3.4651	3.9336	2.1653	2.1653	3.9336	3.9336	2.1653	4.3010	4.3010		4.3010	4.9758	4.1444	2.4938	2.4938	2.4938	2.4938	4.9758	4.1444	4.1444	4.9758	2.4938	2.4938
H14	3.4651	3.4651	3.4651	1.0950	3.9336	2.1653	3.9336	2.1653	2.1653	3.9336	4.3010	4.3010	4.3010		2.4938	2.4938	4.1444	4.9758	4.9758	4.1444	2.4938	2.4938	4.9758	4.1444	2.4938	2.4938
H15	2.1716	3.3343	3.9430	2.1716	2.7550	3.4656	3.4656	2.7550	1.0962	4.2894	2.4938	4.1444	4.9758	2.4938		1.7630	5.0072	5.0072	4.3106	3.7536	2.5476	3.7536	3.7536	2.5476	3.7536	4.3106
H16	2.1716	3.9430	3.3343	2.1716	3.4656	2.7550	2.7550	3.4656	1.0962	4.2894	2.4938	4.9758	4.1444	2.4938	1.7630		5.0072	5.0072	3.7536	2.5476	3.7536	4.3106	4.3106	3.7536	2.5476	3.7536
H17	3.9430	2.1716	2.1716	3.3343	3.4656	2.7550	3.4656	2.7550	4.2894	1.0962	4.9758	2.4938	2.4938	4.1444	5.0072	5.0072		1.7630	3.7536	4.3106	3.7536	2.5476	3.7536	4.3106	3.7536	2.5476
H18	3.3343	2.1716	2.1716	3.9430	2.7550	3.4656	2.7550	3.4656	4.2894	1.0962	4.1444	2.4938	2.4938	4.9758	5.0072	5.0072	1.7630		2.5476	3.7536	4.3106	3.7536	2.5476	3.7536	4.3106	3.7536
H19	2.1716	3.3343	2.1716	3.9430	2.7550	3.4656	1.0962	4.2894	3.4656	2.7550	2.4938	4.1444	2.4938	4.9758	4.3106	3.7536	3.7536	2.5476		1.7630	5.0072	5.0072	2.5476	3.7536	3.7536	4.3106
H20	2.1716	3.9430	2.1716	3.3343	3.4656	2.7550	1.0962	4.2894	2.7550	3.4656	2.4938	4.9758	2.4938	4.1444	3.7536	2.5476	4.3106	3.7536	1.7630		5.0072	5.0072	3.7536	4.3106	2.5476	3.7536
H21	3.3343	2.1716	3.9430	2.1716	2.7550	3.4656	4.2894	1.0962	2.7550	3.4656	4.1444	2.4938	4.9758	2.4938	2.5476	3.7536	3.7536	4.3106	5.0072	5.0072		1.7630	3.7536	2.5476	4.3106	3.7536
H22	3.9430	2.1716	3.3343	2.1716	3.4656	2.7550	4.2894	1.0962	3.4656	2.7550	4.9758	2.4938	4.1444	2.4938	3.7536	4.3106	2.5476	3.7536	5.0072	5.0072	1.7630		4.3106	3.7536	3.7536	2.5476
H23	2.1716	2.1716	3.3343	3.9430	1.0962	4.2894	2.7550	3.4656	3.4656	2.7550	2.4938	2.4938	4.1444	4.9758	3.7536	4.3106	3.7536	2.5476	2.5476	3.7536	3.7536	4.3106		1.7630	5.0072	5.0072
H24	2.1716	2.1716	3.9430	3.3343	1.0962	4.2894	3.4656	2.7550	2.7550	3.4656	2.4938	2.4938	4.9758	4.1444	2.5476	3.7536	4.3106	3.7536	3.7536	4.3106	2.5476	3.7536	1.7630		5.0072	5.0072
H25	3.3343	3.9430	2.1716	2.1716	4.2894	1.0962	2.7550	3.4656	2.7550	3.4656	4.1444	4.9758	2.4938	2.4938	3.7536	2.5476	3.7536	4.3106	3.7536	2.5476	4.3106	3.7536	5.0072	5.0072		1.7630
H26	3.9430	3.3343	2.1716	2.1716	4.2894	1.0962	3.4656	2.7550	3.4656	2.7550	4.9758	4.1444	2.4938	2.4938	4.3106	3.7536	2.5476	3.7536	4.3106	3.7536	3.7536	2.5476	5.0072	5.0072	1.7630

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.700	C1	C5	H23	110.014
C1	C5	H24	110.014	C1	C7	C3	109.700
C1	C7	H19	110.014	C1	C7	H20	110.014
C1	C9	C4	109.700	C1	C9	H15	110.014
C1	C9	H16	110.014	C2	C5	H23	110.014
C2	C5	H24	110.014	C2	C8	C4	109.700
C2	C8	H21	110.014	C2	C8	H22	110.014
C2	C10	C3	109.700	C2	C10	H17	110.014
C2	C10	H18	110.014	C3	C6	C4	109.700
C3	C6	H25	110.014	C3	C6	H26	110.014
C3	C7	H19	110.014	C3	C7	H20	110.014
C3	C10	H17	110.014	C3	C10	H18	110.014
C4	C6	H25	110.014	C4	C6	H26	110.014
C4	C8	H21	110.014	C4	C8	H22	110.014
C4	C9	H15	110.014	C4	C9	H16	110.014
C5	C1	C7	109.356	C5	C1	C9	109.356
C5	C1	H11	109.586	C5	C2	C8	109.356
C5	C2	C10	109.356	C5	C2	H12	109.586
C6	C3	C7	109.356	C6	C3	C10	109.356
C6	C3	H13	109.586	C6	C4	C8	109.356
C6	C4	C9	109.356	C6	C4	H14	109.586
C7	C1	C9	109.356	C7	C1	H11	109.586
C7	C3	C10	109.356	C7	C3	H13	109.586
C8	C2	C10	109.356	C8	C2	H12	109.586
C8	C4	C9	109.356	C8	C4	H14	109.586
C9	C1	H11	109.586	C9	C4	H14	109.586
C10	C2	H12	109.586	C10	C3	H13	109.586
H15	C9	H16	107.049	H17	C10	H18	107.049
H19	C7	H20	107.049	H21	C8	H22	107.049
H23	C5	H24	107.049	H25	C6	H26	107.049

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.202
3	C	-0.202
4	C	-0.202
5	C	-0.185
6	C	-0.185
7	C	-0.185
8	C	-0.185
9	C	-0.185
10	C	-0.185
11	H	0.123
12	H	0.123
13	H	0.123
14	H	0.123
15	H	0.119
16	H	0.119
17	H	0.119
18	H	0.119
19	H	0.119
20	H	0.119
21	H	0.119
22	H	0.119
23	H	0.119
24	H	0.119
25	H	0.119
26	H	0.119

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	-63.555	0.000	0.000
y	0.000	-63.555	0.000
z	0.000	0.000	-63.555

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	14.842	0.000	0.000
y	0.000	14.842	0.000
z	0.000	0.000	14.842

<r²> (average value of r²) Å²

<r²>	317.324
(<r²>)^1/2	17.814

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: wB97X-D/6-311G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)