CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-390.887790
Energy at 298.15K	-390.908821
HF Energy	-390.887790
Nuclear repulsion energy	597.447104

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2940	0.00
2	A₁	2999	2904	0.00
3	A₁	1525	1476	0.00
4	A₁	1052	1018	0.00
5	A₁	751	728	0.00
6	A₂	1128	1092	0.00
7	E	3005	2910	0.00
7	E	3005	2910	0.00
8	E	1491	1443	0.00
8	E	1491	1443	0.00
9	E	1409	1364	0.00
9	E	1409	1364	0.00
10	E	1238	1199	0.00
10	E	1238	1199	0.00
11	E	925	895	0.00
11	E	925	895	0.00
12	E	407	395	0.00
12	E	407	395	0.00
13	T₁	3041	2945	0.00
13	T₁	3041	2945	0.00
13	T₁	3041	2945	0.00
14	T₁	1353	1310	0.00
14	T₁	1353	1310	0.00
14	T₁	1353	1310	0.00
15	T₁	1317	1275	0.00
15	T₁	1317	1275	0.00
15	T₁	1317	1275	0.00
16	T₁	1119	1084	0.00
16	T₁	1119	1084	0.00
16	T₁	1119	1084	0.00
17	T₁	1058	1025	0.00
17	T₁	1058	1025	0.00
17	T₁	1058	1025	0.00
18	T₁	897	868	0.00
18	T₁	897	868	0.00
18	T₁	897	868	0.00
19	T₁	336	325	0.00
19	T₁	336	325	0.00
19	T₁	336	325	0.00
20	T₂	3044	2948	90.78
20	T₂	3044	2948	90.78
20	T₂	3044	2948	90.78
21	T₂	3027	2931	158.39
21	T₂	3027	2931	158.39
21	T₂	3027	2931	158.39
22	T₂	3003	2908	37.01
22	T₂	3003	2908	37.01
22	T₂	3003	2908	37.01
23	T₂	1504	1456	8.05
23	T₂	1504	1456	8.05
23	T₂	1504	1456	8.05
24	T₂	1392	1348	0.03
24	T₂	1392	1348	0.03
24	T₂	1392	1348	0.03
25	T₂	1337	1294	0.10
25	T₂	1337	1294	0.10
25	T₂	1337	1294	0.10
26	T₂	1121	1086	2.91
26	T₂	1121	1086	2.91
26	T₂	1121	1086	2.91
27	T₂	983	952	1.14
27	T₂	983	952	1.14
27	T₂	983	952	1.14
28	T₂	822	796	0.46
28	T₂	822	796	0.46
28	T₂	822	796	0.46
29	T₂	645	625	0.01
29	T₂	645	625	0.01
29	T₂	645	625	0.01
30	T₂	435	421	0.13
30	T₂	435	421	0.13
30	T₂	435	421	0.13

Unscaled Zero Point Vibrational Energy (zpe) 53368.8 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 51677.0 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 TPSSh/cc-pVTZ

A	B	C
0.05634	0.05634	0.05634

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

Geometric Data calculated at TPSSh/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	0.889	0.889
C2	-0.889	-0.889	0.889
C3	-0.889	0.889	-0.889
C4	0.889	-0.889	-0.889
C5	0.000	0.000	1.774
C6	0.000	0.000	-1.774
C7	0.000	1.774	0.000
C8	0.000	-1.774	0.000
C9	1.774	0.000	0.000
C10	-1.774	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	2.424	-0.623	0.623
H16	2.424	0.623	-0.623
H17	-2.424	-0.623	-0.623
H18	-2.424	0.623	0.623
H19	-0.623	2.424	0.623
H20	0.623	2.424	-0.623
H21	0.623	-2.424	0.623
H22	-0.623	-2.424	-0.623
H23	-0.623	0.623	2.424
H24	0.623	-0.623	2.424
H25	0.623	0.623	-2.424
H26	-0.623	-0.623	-2.424

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		2.5140	2.5140	2.5140	1.5374	2.9447	1.5374	2.9447	1.5374	2.9447	1.0942	3.4655	3.4655	3.4655	2.1714	2.1714	3.9434	3.3345	2.1714	2.1714	3.3345	3.9434	2.1714	2.1714	3.3345	3.9434
C2	2.5140		2.5140	2.5140	1.5374	2.9447	2.9447	1.5374	2.9447	1.5374	3.4655	1.0942	3.4655	3.4655	3.3345	3.9434	2.1714	2.1714	3.3345	3.9434	2.1714	2.1714	2.1714	2.1714	3.9434	3.3345
C3	2.5140	2.5140		2.5140	2.9447	1.5374	1.5374	2.9447	2.9447	1.5374	3.4655	3.4655	1.0942	3.4655	3.9434	3.3345	2.1714	2.1714	2.1714	2.1714	3.9434	3.3345	3.3345	3.9434	2.1714	2.1714
C4	2.5140	2.5140	2.5140		2.9447	1.5374	2.9447	1.5374	1.5374	2.9447	3.4655	3.4655	3.4655	1.0942	2.1714	2.1714	3.3345	3.9434	3.9434	3.3345	2.1714	2.1714	3.9434	3.3345	2.1714	2.1714
C5	1.5374	1.5374	2.9447	2.9447		3.5481	2.5089	2.5089	2.5089	2.5089	2.1653	2.1653	3.9343	3.9343	2.7551	3.4660	3.4660	2.7551	2.7551	3.4660	2.7551	3.4660	1.0954	1.0954	4.2900	4.2900
C6	2.9447	2.9447	1.5374	1.5374	3.5481		2.5089	2.5089	2.5089	2.5089	3.9343	3.9343	2.1653	2.1653	3.4660	2.7551	2.7551	3.4660	3.4660	2.7551	3.4660	2.7551	4.2900	4.2900	1.0954	1.0954
C7	1.5374	2.9447	1.5374	2.9447	2.5089	2.5089		3.5481	2.5089	2.5089	2.1653	3.9343	2.1653	3.9343	3.4660	2.7551	3.4660	2.7551	1.0954	1.0954	4.2900	4.2900	2.7551	3.4660	2.7551	3.4660
C8	2.9447	1.5374	2.9447	1.5374	2.5089	2.5089	3.5481		2.5089	2.5089	3.9343	2.1653	3.9343	2.1653	2.7551	3.4660	2.7551	3.4660	4.2900	4.2900	1.0954	1.0954	3.4660	2.7551	3.4660	2.7551
C9	1.5374	2.9447	2.9447	1.5374	2.5089	2.5089	2.5089	2.5089		3.5481	2.1653	3.9343	3.9343	2.1653	1.0954	1.0954	4.2900	4.2900	3.4660	2.7551	2.7551	3.4660	3.4660	2.7551	2.7551	3.4660
C10	2.9447	1.5374	1.5374	2.9447	2.5089	2.5089	2.5089	2.5089	3.5481		3.9343	2.1653	2.1653	3.9343	4.2900	4.2900	1.0954	1.0954	2.7551	3.4660	3.4660	2.7551	2.7551	3.4660	3.4660	2.7551
H11	1.0942	3.4655	3.4655	3.4655	2.1653	3.9343	2.1653	3.9343	2.1653	3.9343		4.3009	4.3009	4.3009	2.4936	2.4936	4.9755	4.1441	2.4936	2.4936	4.1441	4.9755	2.4936	2.4936	4.1441	4.9755
H12	3.4655	1.0942	3.4655	3.4655	2.1653	3.9343	3.9343	2.1653	3.9343	2.1653	4.3009		4.3009	4.3009	4.1441	4.9755	2.4936	2.4936	4.1441	4.9755	2.4936	2.4936	2.4936	2.4936	4.9755	4.1441
H13	3.4655	3.4655	1.0942	3.4655	3.9343	2.1653	2.1653	3.9343	3.9343	2.1653	4.3009	4.3009		4.3009	4.9755	4.1441	2.4936	2.4936	2.4936	2.4936	4.9755	4.1441	4.1441	4.9755	2.4936	2.4936
H14	3.4655	3.4655	3.4655	1.0942	3.9343	2.1653	3.9343	2.1653	2.1653	3.9343	4.3009	4.3009	4.3009		2.4936	2.4936	4.1441	4.9755	4.9755	4.1441	2.4936	2.4936	4.9755	4.1441	2.4936	2.4936
H15	2.1714	3.3345	3.9434	2.1714	2.7551	3.4660	3.4660	2.7551	1.0954	4.2900	2.4936	4.1441	4.9755	2.4936		1.7629	5.0065	5.0065	4.3101	3.7532	2.5472	3.7532	3.7532	2.5472	3.7532	4.3101
H16	2.1714	3.9434	3.3345	2.1714	3.4660	2.7551	2.7551	3.4660	1.0954	4.2900	2.4936	4.9755	4.1441	2.4936	1.7629		5.0065	5.0065	3.7532	2.5472	3.7532	4.3101	4.3101	3.7532	2.5472	3.7532
H17	3.9434	2.1714	2.1714	3.3345	3.4660	2.7551	3.4660	2.7551	4.2900	1.0954	4.9755	2.4936	2.4936	4.1441	5.0065	5.0065		1.7629	3.7532	4.3101	3.7532	2.5472	3.7532	4.3101	3.7532	2.5472
H18	3.3345	2.1714	2.1714	3.9434	2.7551	3.4660	2.7551	3.4660	4.2900	1.0954	4.1441	2.4936	2.4936	4.9755	5.0065	5.0065	1.7629		2.5472	3.7532	4.3101	3.7532	2.5472	3.7532	4.3101	3.7532
H19	2.1714	3.3345	2.1714	3.9434	2.7551	3.4660	1.0954	4.2900	3.4660	2.7551	2.4936	4.1441	2.4936	4.9755	4.3101	3.7532	3.7532	2.5472		1.7629	5.0065	5.0065	2.5472	3.7532	3.7532	4.3101
H20	2.1714	3.9434	2.1714	3.3345	3.4660	2.7551	1.0954	4.2900	2.7551	3.4660	2.4936	4.9755	2.4936	4.1441	3.7532	2.5472	4.3101	3.7532	1.7629		5.0065	5.0065	3.7532	4.3101	2.5472	3.7532
H21	3.3345	2.1714	3.9434	2.1714	2.7551	3.4660	4.2900	1.0954	2.7551	3.4660	4.1441	2.4936	4.9755	2.4936	2.5472	3.7532	3.7532	4.3101	5.0065	5.0065		1.7629	3.7532	2.5472	4.3101	3.7532
H22	3.9434	2.1714	3.3345	2.1714	3.4660	2.7551	4.2900	1.0954	3.4660	2.7551	4.9755	2.4936	4.1441	2.4936	3.7532	4.3101	2.5472	3.7532	5.0065	5.0065	1.7629		4.3101	3.7532	3.7532	2.5472
H23	2.1714	2.1714	3.3345	3.9434	1.0954	4.2900	2.7551	3.4660	3.4660	2.7551	2.4936	2.4936	4.1441	4.9755	3.7532	4.3101	3.7532	2.5472	2.5472	3.7532	3.7532	4.3101		1.7629	5.0065	5.0065
H24	2.1714	2.1714	3.9434	3.3345	1.0954	4.2900	3.4660	2.7551	2.7551	3.4660	2.4936	2.4936	4.9755	4.1441	2.5472	3.7532	4.3101	3.7532	3.7532	4.3101	2.5472	3.7532	1.7629		5.0065	5.0065
H25	3.3345	3.9434	2.1714	2.1714	4.2900	1.0954	2.7551	3.4660	2.7551	3.4660	4.1441	4.9755	2.4936	2.4936	3.7532	2.5472	3.7532	4.3101	3.7532	2.5472	4.3101	3.7532	5.0065	5.0065		1.7629
H26	3.9434	3.3345	2.1714	2.1714	4.2900	1.0954	3.4660	2.7551	3.4660	2.7551	4.9755	4.1441	2.4936	2.4936	4.3101	3.7532	2.5472	3.7532	4.3101	3.7532	3.7532	2.5472	5.0065	5.0065	1.7629

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.692	C1	C5	H23	109.990
C1	C5	H24	109.990	C1	C7	C3	109.692
C1	C7	H19	109.990	C1	C7	H20	109.990
C1	C9	C4	109.692	C1	C9	H15	109.990
C1	C9	H16	109.990	C2	C5	H23	109.990
C2	C5	H24	109.990	C2	C8	C4	109.692
C2	C8	H21	109.990	C2	C8	H22	109.990
C2	C10	C3	109.692	C2	C10	H17	109.990
C2	C10	H18	109.990	C3	C6	C4	109.692
C3	C6	H25	109.990	C3	C6	H26	109.990
C3	C7	H19	109.990	C3	C7	H20	109.990
C3	C10	H17	109.990	C3	C10	H18	109.990
C4	C6	H25	109.990	C4	C6	H26	109.990
C4	C8	H21	109.990	C4	C8	H22	109.990
C4	C9	H15	109.990	C4	C9	H16	109.990
C5	C1	C7	109.361	C5	C1	C9	109.361
C5	C1	H11	109.582	C5	C2	C8	109.361
C5	C2	C10	109.361	C5	C2	H12	109.582
C6	C3	C7	109.361	C6	C3	C10	109.361
C6	C3	H13	109.582	C6	C4	C8	109.361
C6	C4	C9	109.361	C6	C4	H14	109.582
C7	C1	C9	109.361	C7	C1	H11	109.582
C7	C3	C10	109.361	C7	C3	H13	109.582
C8	C2	C10	109.361	C8	C2	H12	109.582
C8	C4	C9	109.361	C8	C4	H14	109.582
C9	C1	H11	109.582	C9	C4	H14	109.582
C10	C2	H12	109.582	C10	C3	H13	109.582
H15	C9	H16	107.154	H17	C10	H18	107.154
H19	C7	H20	107.154	H21	C8	H22	107.154
H23	C5	H24	107.154	H25	C6	H26	107.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.021
2	C	-0.021
3	C	-0.021
4	C	-0.021
5	C	-0.098
6	C	-0.098
7	C	-0.098
8	C	-0.098
9	C	-0.098
10	C	-0.098
11	H	0.042
12	H	0.042
13	H	0.042
14	H	0.042
15	H	0.042
16	H	0.042
17	H	0.042
18	H	0.042
19	H	0.042
20	H	0.042
21	H	0.042
22	H	0.042
23	H	0.042
24	H	0.042
25	H	0.042
26	H	0.042

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	15.614	0.000	0.000
y	0.000	15.614	0.000
z	0.000	0.000	15.614

<r²> (average value of r²) Å²

<r²>	317.513
(<r²>)^1/2	17.819

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)