CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-390.204392
Energy at 298.15K	-390.225277
Nuclear repulsion energy	594.014869

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2989	2948	0.00
2	A₁	2957	2916	0.00
3	A₁	1482	1461	0.00
4	A₁	1028	1014	0.00
5	A₁	748	737	0.00
6	A₂	1101	1086	0.00
7	E	2961	2921	0.00
7	E	2961	2921	0.00
8	E	1445	1425	0.00
8	E	1445	1425	0.00
9	E	1371	1353	0.00
9	E	1371	1353	0.00
10	E	1206	1189	0.00
10	E	1206	1189	0.00
11	E	912	899	0.00
11	E	912	899	0.00
12	E	408	402	0.00
12	E	408	402	0.00
13	T₁	3006	2965	0.00
13	T₁	3006	2965	0.00
13	T₁	3006	2965	0.00
14	T₁	1307	1289	0.00
14	T₁	1307	1289	0.00
14	T₁	1307	1289	0.00
15	T₁	1287	1269	0.00
15	T₁	1287	1269	0.00
15	T₁	1287	1269	0.00
16	T₁	1098	1083	0.00
16	T₁	1098	1083	0.00
16	T₁	1098	1083	0.00
17	T₁	1041	1027	0.00
17	T₁	1041	1027	0.00
17	T₁	1041	1027	0.00
18	T₁	880	868	0.00
18	T₁	880	868	0.00
18	T₁	880	868	0.00
19	T₁	342	337	0.00
19	T₁	342	337	0.00
19	T₁	342	337	0.00
20	T₂	3009	2967	73.02
20	T₂	3009	2967	73.02
20	T₂	3009	2967	73.02
21	T₂	2981	2940	133.24
21	T₂	2981	2940	133.24
21	T₂	2981	2940	133.24
22	T₂	2960	2919	31.62
22	T₂	2960	2919	31.62
22	T₂	2960	2919	31.62
23	T₂	1459	1439	9.62
23	T₂	1459	1439	9.62
23	T₂	1459	1439	9.62
24	T₂	1349	1331	0.21
24	T₂	1349	1331	0.21
24	T₂	1349	1331	0.21
25	T₂	1304	1286	0.31
25	T₂	1304	1286	0.31
25	T₂	1304	1286	0.31
26	T₂	1093	1078	2.94
26	T₂	1093	1078	2.94
26	T₂	1093	1078	2.94
27	T₂	965	952	1.41
27	T₂	965	952	1.41
27	T₂	965	952	1.41
28	T₂	812	801	0.28
28	T₂	812	801	0.28
28	T₂	812	801	0.28
29	T₂	644	635	0.01
29	T₂	644	635	0.01
29	T₂	644	635	0.01
30	T₂	450	443	0.12
30	T₂	450	443	0.12
30	T₂	450	443	0.12

Unscaled Zero Point Vibrational Energy (zpe) 52431.3 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 51713.0 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 PBEPBE/6-31G**

A	B	C
0.05574	0.05574	0.05574

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	0.893	0.893
C2	-0.893	-0.893	0.893
C3	-0.893	0.893	-0.893
C4	0.893	-0.893	-0.893
C5	0.000	0.000	1.782
C6	0.000	0.000	-1.782
C7	0.000	1.782	0.000
C8	0.000	-1.782	0.000
C9	1.782	0.000	0.000
C10	-1.782	0.000	0.000
H11	1.532	1.532	1.532
H12	-1.532	-1.532	1.532
H13	-1.532	1.532	-1.532
H14	1.532	-1.532	-1.532
H15	2.442	-0.628	0.628
H16	2.442	0.628	-0.628
H17	-2.442	-0.628	-0.628
H18	-2.442	0.628	0.628
H19	-0.628	2.442	0.628
H20	0.628	2.442	-0.628
H21	0.628	-2.442	0.628
H22	-0.628	-2.442	-0.628
H23	-0.628	0.628	2.442
H24	0.628	-0.628	2.442
H25	0.628	0.628	-2.442
H26	-0.628	-0.628	-2.442

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		2.5268	2.5268	2.5268	1.5449	2.9591	1.5449	2.9591	1.5449	2.9591	1.1057	3.4885	3.4885	3.4885	2.1868	2.1868	3.9688	3.3559	2.1868	2.1868	3.3559	3.9688	2.1868	2.1868	3.3559	3.9688
C2	2.5268		2.5268	2.5268	1.5449	2.9591	2.9591	1.5449	2.9591	1.5449	3.4885	1.1057	3.4885	3.4885	3.3559	3.9688	2.1868	2.1868	3.3559	3.9688	2.1868	2.1868	2.1868	2.1868	3.9688	3.3559
C3	2.5268	2.5268		2.5268	2.9591	1.5449	1.5449	2.9591	2.9591	1.5449	3.4885	3.4885	1.1057	3.4885	3.9688	3.3559	2.1868	2.1868	2.1868	2.1868	3.9688	3.3559	3.3559	3.9688	2.1868	2.1868
C4	2.5268	2.5268	2.5268		2.9591	1.5449	2.9591	1.5449	1.5449	2.9591	3.4885	3.4885	3.4885	1.1057	2.1868	2.1868	3.3559	3.9688	3.9688	3.3559	2.1868	2.1868	3.9688	3.3559	2.1868	2.1868
C5	1.5449	1.5449	2.9591	2.9591		3.5649	2.5207	2.5207	2.5207	2.5207	2.1807	2.1807	3.9593	3.9593	2.7727	3.4881	3.4881	2.7727	2.7727	3.4881	2.7727	3.4881	1.1062	1.1062	4.3164	4.3164
C6	2.9591	2.9591	1.5449	1.5449	3.5649		2.5207	2.5207	2.5207	2.5207	3.9593	3.9593	2.1807	2.1807	3.4881	2.7727	2.7727	3.4881	3.4881	2.7727	3.4881	2.7727	4.3164	4.3164	1.1062	1.1062
C7	1.5449	2.9591	1.5449	2.9591	2.5207	2.5207		3.5649	2.5207	2.5207	2.1807	3.9593	2.1807	3.9593	3.4881	2.7727	3.4881	2.7727	1.1062	1.1062	4.3164	4.3164	2.7727	3.4881	2.7727	3.4881
C8	2.9591	1.5449	2.9591	1.5449	2.5207	2.5207	3.5649		2.5207	2.5207	3.9593	2.1807	3.9593	2.1807	2.7727	3.4881	2.7727	3.4881	4.3164	4.3164	1.1062	1.1062	3.4881	2.7727	3.4881	2.7727
C9	1.5449	2.9591	2.9591	1.5449	2.5207	2.5207	2.5207	2.5207		3.5649	2.1807	3.9593	3.9593	2.1807	1.1062	1.1062	4.3164	4.3164	3.4881	2.7727	2.7727	3.4881	3.4881	2.7727	2.7727	3.4881
C10	2.9591	1.5449	1.5449	2.9591	2.5207	2.5207	2.5207	2.5207	3.5649		3.9593	2.1807	2.1807	3.9593	4.3164	4.3164	1.1062	1.1062	2.7727	3.4881	3.4881	2.7727	2.7727	3.4881	3.4881	2.7727
H11	1.1057	3.4885	3.4885	3.4885	2.1807	3.9593	2.1807	3.9593	2.1807	3.9593		4.3324	4.3324	4.3324	2.5118	2.5118	5.0117	4.1737	2.5118	2.5118	4.1737	5.0117	2.5118	2.5118	4.1737	5.0117
H12	3.4885	1.1057	3.4885	3.4885	2.1807	3.9593	3.9593	2.1807	3.9593	2.1807	4.3324		4.3324	4.3324	4.1737	5.0117	2.5118	2.5118	4.1737	5.0117	2.5118	2.5118	2.5118	2.5118	5.0117	4.1737
H13	3.4885	3.4885	1.1057	3.4885	3.9593	2.1807	2.1807	3.9593	3.9593	2.1807	4.3324	4.3324		4.3324	5.0117	4.1737	2.5118	2.5118	2.5118	2.5118	5.0117	4.1737	4.1737	5.0117	2.5118	2.5118
H14	3.4885	3.4885	3.4885	1.1057	3.9593	2.1807	3.9593	2.1807	2.1807	3.9593	4.3324	4.3324	4.3324		2.5118	2.5118	4.1737	5.0117	5.0117	4.1737	2.5118	2.5118	5.0117	4.1737	2.5118	2.5118
H15	2.1868	3.3559	3.9688	2.1868	2.7727	3.4881	3.4881	2.7727	1.1062	4.3164	2.5118	4.1737	5.0117	2.5118		1.7767	5.0421	5.0421	4.3412	3.7802	2.5645	3.7802	3.7802	2.5645	3.7802	4.3412
H16	2.1868	3.9688	3.3559	2.1868	3.4881	2.7727	2.7727	3.4881	1.1062	4.3164	2.5118	5.0117	4.1737	2.5118	1.7767		5.0421	5.0421	3.7802	2.5645	3.7802	4.3412	4.3412	3.7802	2.5645	3.7802
H17	3.9688	2.1868	2.1868	3.3559	3.4881	2.7727	3.4881	2.7727	4.3164	1.1062	5.0117	2.5118	2.5118	4.1737	5.0421	5.0421		1.7767	3.7802	4.3412	3.7802	2.5645	3.7802	4.3412	3.7802	2.5645
H18	3.3559	2.1868	2.1868	3.9688	2.7727	3.4881	2.7727	3.4881	4.3164	1.1062	4.1737	2.5118	2.5118	5.0117	5.0421	5.0421	1.7767		2.5645	3.7802	4.3412	3.7802	2.5645	3.7802	4.3412	3.7802
H19	2.1868	3.3559	2.1868	3.9688	2.7727	3.4881	1.1062	4.3164	3.4881	2.7727	2.5118	4.1737	2.5118	5.0117	4.3412	3.7802	3.7802	2.5645		1.7767	5.0421	5.0421	2.5645	3.7802	3.7802	4.3412
H20	2.1868	3.9688	2.1868	3.3559	3.4881	2.7727	1.1062	4.3164	2.7727	3.4881	2.5118	5.0117	2.5118	4.1737	3.7802	2.5645	4.3412	3.7802	1.7767		5.0421	5.0421	3.7802	4.3412	2.5645	3.7802
H21	3.3559	2.1868	3.9688	2.1868	2.7727	3.4881	4.3164	1.1062	2.7727	3.4881	4.1737	2.5118	5.0117	2.5118	2.5645	3.7802	3.7802	4.3412	5.0421	5.0421		1.7767	3.7802	2.5645	4.3412	3.7802
H22	3.9688	2.1868	3.3559	2.1868	3.4881	2.7727	4.3164	1.1062	3.4881	2.7727	5.0117	2.5118	4.1737	2.5118	3.7802	4.3412	2.5645	3.7802	5.0421	5.0421	1.7767		4.3412	3.7802	3.7802	2.5645
H23	2.1868	2.1868	3.3559	3.9688	1.1062	4.3164	2.7727	3.4881	3.4881	2.7727	2.5118	2.5118	4.1737	5.0117	3.7802	4.3412	3.7802	2.5645	2.5645	3.7802	3.7802	4.3412		1.7767	5.0421	5.0421
H24	2.1868	2.1868	3.9688	3.3559	1.1062	4.3164	3.4881	2.7727	2.7727	3.4881	2.5118	2.5118	5.0117	4.1737	2.5645	3.7802	4.3412	3.7802	3.7802	4.3412	2.5645	3.7802	1.7767		5.0421	5.0421
H25	3.3559	3.9688	2.1868	2.1868	4.3164	1.1062	2.7727	3.4881	2.7727	3.4881	4.1737	5.0117	2.5118	2.5118	3.7802	2.5645	3.7802	4.3412	3.7802	2.5645	4.3412	3.7802	5.0421	5.0421		1.7767
H26	3.9688	3.3559	2.1868	2.1868	4.3164	1.1062	3.4881	2.7727	3.4881	2.7727	5.0117	4.1737	2.5118	2.5118	4.3412	3.7802	2.5645	3.7802	4.3412	3.7802	3.7802	2.5645	5.0421	5.0421	1.7767

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.731	C1	C5	H23	110.054
C1	C5	H24	110.054	C1	C7	C3	109.731
C1	C7	H19	110.054	C1	C7	H20	110.054
C1	C9	C4	109.731	C1	C9	H15	110.054
C1	C9	H16	110.054	C2	C5	H23	110.054
C2	C5	H24	110.054	C2	C8	C4	109.731
C2	C8	H21	110.054	C2	C8	H22	110.054
C2	C10	C3	109.731	C2	C10	H17	110.054
C2	C10	H18	110.054	C3	C6	C4	109.731
C3	C6	H25	110.054	C3	C6	H26	110.054
C3	C7	H19	110.054	C3	C7	H20	110.054
C3	C10	H17	110.054	C3	C10	H18	110.054
C4	C6	H25	110.054	C4	C6	H26	110.054
C4	C8	H21	110.054	C4	C8	H22	110.054
C4	C9	H15	110.054	C4	C9	H16	110.054
C5	C1	C7	109.341	C5	C1	C9	109.341
C5	C1	H11	109.601	C5	C2	C8	109.341
C5	C2	C10	109.341	C5	C2	H12	109.601
C6	C3	C7	109.341	C6	C3	C10	109.341
C6	C3	H13	109.601	C6	C4	C8	109.341
C6	C4	C9	109.341	C6	C4	H14	109.601
C7	C1	C9	109.341	C7	C1	H11	109.601
C7	C3	C10	109.341	C7	C3	H13	109.601
C8	C2	C10	109.341	C8	C2	H12	109.601
C8	C4	C9	109.341	C8	C4	H14	109.601
C9	C1	H11	109.601	C9	C4	H14	109.601
C10	C2	H12	109.601	C10	C3	H13	109.601
H15	C9	H16	106.854	H17	C10	H18	106.854
H19	C7	H20	106.854	H21	C8	H22	106.854
H23	C5	H24	106.854	H25	C6	H26	106.854

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.093
2	C	-0.093
3	C	-0.093
4	C	-0.093
5	C	-0.197
6	C	-0.197
7	C	-0.197
8	C	-0.197
9	C	-0.197
10	C	-0.197
11	H	0.092
12	H	0.092
13	H	0.092
14	H	0.092
15	H	0.099
16	H	0.099
17	H	0.099
18	H	0.099
19	H	0.099
20	H	0.099
21	H	0.099
22	H	0.099
23	H	0.099
24	H	0.099
25	H	0.099
26	H	0.099

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	-62.969	0.000	0.000
y	0.000	-62.969	0.000
z	0.000	0.000	-62.969

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	14.548	0.000	0.000
y	0.000	14.548	0.000
z	0.000	0.000	14.548

<r²> (average value of r²) Å²

<r²>	320.323
(<r²>)^1/2	17.898

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: PBEPBE/6-31G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)