CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-390.237151
Energy at 298.15K	-390.258255
HF Energy	-389.805396
Nuclear repulsion energy	596.591330

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2925	0.00
2	A₁	3050	2895	0.00
3	A₁	1567	1487	0.00
4	A₁	1070	1016	0.00
5	A₁	769	730	0.00
6	A₂	1151	1093	0.00
7	E	3053	2897	0.00
7	E	3053	2897	0.00
8	E	1530	1453	0.00
8	E	1530	1453	0.00
9	E	1439	1366	0.00
9	E	1439	1366	0.00
10	E	1264	1200	0.00
10	E	1264	1200	0.00
11	E	936	888	0.00
11	E	936	888	0.00
12	E	413	392	0.00
12	E	413	392	0.00
13	T₁	3092	2935	0.00
13	T₁	3092	2935	0.00
13	T₁	3092	2935	0.00
14	T₁	1382	1312	0.00
14	T₁	1382	1312	0.00
14	T₁	1382	1312	0.00
15	T₁	1348	1279	0.00
15	T₁	1348	1279	0.00
15	T₁	1348	1279	0.00
16	T₁	1153	1095	0.00
16	T₁	1153	1095	0.00
16	T₁	1153	1095	0.00
17	T₁	1078	1023	0.00
17	T₁	1078	1023	0.00
17	T₁	1078	1023	0.00
18	T₁	920	873	0.00
18	T₁	920	873	0.00
18	T₁	920	873	0.00
19	T₁	334	317	0.00
19	T₁	334	317	0.00
19	T₁	334	317	0.00
20	T₂	3098	2941	86.45
20	T₂	3098	2941	86.45
20	T₂	3098	2941	86.45
21	T₂	3072	2916	137.24
21	T₂	3072	2916	137.24
21	T₂	3072	2916	137.24
22	T₂	3052	2897	22.36
22	T₂	3052	2897	22.36
22	T₂	3052	2897	22.36
23	T₂	1544	1466	8.17
23	T₂	1544	1466	8.17
23	T₂	1544	1466	8.17
24	T₂	1423	1351	0.33
24	T₂	1423	1351	0.33
24	T₂	1423	1351	0.33
25	T₂	1374	1304	0.30
25	T₂	1374	1304	0.30
25	T₂	1374	1304	0.30
26	T₂	1141	1083	2.95
26	T₂	1141	1083	2.95
26	T₂	1141	1083	2.95
27	T₂	999	948	1.14
27	T₂	999	948	1.14
27	T₂	999	948	1.14
28	T₂	825	783	0.23
28	T₂	825	783	0.23
28	T₂	825	783	0.23
29	T₂	662	628	0.04
29	T₂	662	628	0.04
29	T₂	662	628	0.04
30	T₂	458	435	0.12
30	T₂	458	435	0.12
30	T₂	458	435	0.12

Unscaled Zero Point Vibrational Energy (zpe) 54409.2 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 51645.3 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 B2PLYP/6-31G*

A	B	C
0.05619	0.05619	0.05619

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	0.890	0.890
C2	-0.890	-0.890	0.890
C3	-0.890	0.890	-0.890
C4	0.890	-0.890	-0.890
C5	0.000	0.000	1.776
C6	0.000	0.000	-1.776
C7	0.000	1.776	0.000
C8	0.000	-1.776	0.000
C9	1.776	0.000	0.000
C10	-1.776	0.000	0.000
H11	1.524	1.524	1.524
H12	-1.524	-1.524	1.524
H13	-1.524	1.524	-1.524
H14	1.524	-1.524	-1.524
H15	2.431	-0.624	0.624
H16	2.431	0.624	-0.624
H17	-2.431	-0.624	-0.624
H18	-2.431	0.624	0.624
H19	-0.624	2.431	0.624
H20	0.624	2.431	-0.624
H21	0.624	-2.431	0.624
H22	-0.624	-2.431	-0.624
H23	-0.624	0.624	2.431
H24	0.624	-0.624	2.431
H25	0.624	0.624	-2.431
H26	-0.624	-0.624	-2.431

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		2.5162	2.5162	2.5162	1.5391	2.9478	1.5391	2.9478	1.5391	2.9478	1.0988	3.4718	3.4718	3.4718	2.1760	2.1760	3.9501	3.3414	2.1760	2.1760	3.3414	3.9501	2.1760	2.1760	3.3414	3.9501
C2	2.5162		2.5162	2.5162	1.5391	2.9478	2.9478	1.5391	2.9478	1.5391	3.4718	1.0988	3.4718	3.4718	3.3414	3.9501	2.1760	2.1760	3.3414	3.9501	2.1760	2.1760	2.1760	2.1760	3.9501	3.3414
C3	2.5162	2.5162		2.5162	2.9478	1.5391	1.5391	2.9478	2.9478	1.5391	3.4718	3.4718	1.0988	3.4718	3.9501	3.3414	2.1760	2.1760	2.1760	2.1760	3.9501	3.3414	3.3414	3.9501	2.1760	2.1760
C4	2.5162	2.5162	2.5162		2.9478	1.5391	2.9478	1.5391	1.5391	2.9478	3.4718	3.4718	3.4718	1.0988	2.1760	2.1760	3.3414	3.9501	3.9501	3.3414	2.1760	2.1760	3.9501	3.3414	2.1760	2.1760
C5	1.5391	1.5391	2.9478	2.9478		3.5524	2.5119	2.5119	2.5119	2.5119	2.1700	2.1700	3.9416	3.9416	2.7613	3.4721	3.4721	2.7613	2.7613	3.4721	2.7613	3.4721	1.0982	1.0982	4.2982	4.2982
C6	2.9478	2.9478	1.5391	1.5391	3.5524		2.5119	2.5119	2.5119	2.5119	3.9416	3.9416	2.1700	2.1700	3.4721	2.7613	2.7613	3.4721	3.4721	2.7613	3.4721	2.7613	4.2982	4.2982	1.0982	1.0982
C7	1.5391	2.9478	1.5391	2.9478	2.5119	2.5119		3.5524	2.5119	2.5119	2.1700	3.9416	2.1700	3.9416	3.4721	2.7613	3.4721	2.7613	1.0982	1.0982	4.2982	4.2982	2.7613	3.4721	2.7613	3.4721
C8	2.9478	1.5391	2.9478	1.5391	2.5119	2.5119	3.5524		2.5119	2.5119	3.9416	2.1700	3.9416	2.1700	2.7613	3.4721	2.7613	3.4721	4.2982	4.2982	1.0982	1.0982	3.4721	2.7613	3.4721	2.7613
C9	1.5391	2.9478	2.9478	1.5391	2.5119	2.5119	2.5119	2.5119		3.5524	2.1700	3.9416	3.9416	2.1700	1.0982	1.0982	4.2982	4.2982	3.4721	2.7613	2.7613	3.4721	3.4721	2.7613	2.7613	3.4721
C10	2.9478	1.5391	1.5391	2.9478	2.5119	2.5119	2.5119	2.5119	3.5524		3.9416	2.1700	2.1700	3.9416	4.2982	4.2982	1.0982	1.0982	2.7613	3.4721	3.4721	2.7613	2.7613	3.4721	3.4721	2.7613
H11	1.0988	3.4718	3.4718	3.4718	2.1700	3.9416	2.1700	3.9416	2.1700	3.9416		4.3105	4.3105	4.3105	2.4990	2.4990	4.9863	4.1545	2.4990	2.4990	4.1545	4.9863	2.4990	2.4990	4.1545	4.9863
H12	3.4718	1.0988	3.4718	3.4718	2.1700	3.9416	3.9416	2.1700	3.9416	2.1700	4.3105		4.3105	4.3105	4.1545	4.9863	2.4990	2.4990	4.1545	4.9863	2.4990	2.4990	2.4990	2.4990	4.9863	4.1545
H13	3.4718	3.4718	1.0988	3.4718	3.9416	2.1700	2.1700	3.9416	3.9416	2.1700	4.3105	4.3105		4.3105	4.9863	4.1545	2.4990	2.4990	2.4990	2.4990	4.9863	4.1545	4.1545	4.9863	2.4990	2.4990
H14	3.4718	3.4718	3.4718	1.0988	3.9416	2.1700	3.9416	2.1700	2.1700	3.9416	4.3105	4.3105	4.3105		2.4990	2.4990	4.1545	4.9863	4.9863	4.1545	2.4990	2.4990	4.9863	4.1545	2.4990	2.4990
H15	2.1760	3.3414	3.9501	2.1760	2.7613	3.4721	3.4721	2.7613	1.0982	4.2982	2.4990	4.1545	4.9863	2.4990		1.7639	5.0186	5.0186	4.3193	3.7615	2.5554	3.7615	3.7615	2.5554	3.7615	4.3193
H16	2.1760	3.9501	3.3414	2.1760	3.4721	2.7613	2.7613	3.4721	1.0982	4.2982	2.4990	4.9863	4.1545	2.4990	1.7639		5.0186	5.0186	3.7615	2.5554	3.7615	4.3193	4.3193	3.7615	2.5554	3.7615
H17	3.9501	2.1760	2.1760	3.3414	3.4721	2.7613	3.4721	2.7613	4.2982	1.0982	4.9863	2.4990	2.4990	4.1545	5.0186	5.0186		1.7639	3.7615	4.3193	3.7615	2.5554	3.7615	4.3193	3.7615	2.5554
H18	3.3414	2.1760	2.1760	3.9501	2.7613	3.4721	2.7613	3.4721	4.2982	1.0982	4.1545	2.4990	2.4990	4.9863	5.0186	5.0186	1.7639		2.5554	3.7615	4.3193	3.7615	2.5554	3.7615	4.3193	3.7615
H19	2.1760	3.3414	2.1760	3.9501	2.7613	3.4721	1.0982	4.2982	3.4721	2.7613	2.4990	4.1545	2.4990	4.9863	4.3193	3.7615	3.7615	2.5554		1.7639	5.0186	5.0186	2.5554	3.7615	3.7615	4.3193
H20	2.1760	3.9501	2.1760	3.3414	3.4721	2.7613	1.0982	4.2982	2.7613	3.4721	2.4990	4.9863	2.4990	4.1545	3.7615	2.5554	4.3193	3.7615	1.7639		5.0186	5.0186	3.7615	4.3193	2.5554	3.7615
H21	3.3414	2.1760	3.9501	2.1760	2.7613	3.4721	4.2982	1.0982	2.7613	3.4721	4.1545	2.4990	4.9863	2.4990	2.5554	3.7615	3.7615	4.3193	5.0186	5.0186		1.7639	3.7615	2.5554	4.3193	3.7615
H22	3.9501	2.1760	3.3414	2.1760	3.4721	2.7613	4.2982	1.0982	3.4721	2.7613	4.9863	2.4990	4.1545	2.4990	3.7615	4.3193	2.5554	3.7615	5.0186	5.0186	1.7639		4.3193	3.7615	3.7615	2.5554
H23	2.1760	2.1760	3.3414	3.9501	1.0982	4.2982	2.7613	3.4721	3.4721	2.7613	2.4990	2.4990	4.1545	4.9863	3.7615	4.3193	3.7615	2.5554	2.5554	3.7615	3.7615	4.3193		1.7639	5.0186	5.0186
H24	2.1760	2.1760	3.9501	3.3414	1.0982	4.2982	3.4721	2.7613	2.7613	3.4721	2.4990	2.4990	4.9863	4.1545	2.5554	3.7615	4.3193	3.7615	3.7615	4.3193	2.5554	3.7615	1.7639		5.0186	5.0186
H25	3.3414	3.9501	2.1760	2.1760	4.2982	1.0982	2.7613	3.4721	2.7613	3.4721	4.1545	4.9863	2.4990	2.4990	3.7615	2.5554	3.7615	4.3193	3.7615	2.5554	4.3193	3.7615	5.0186	5.0186		1.7639
H26	3.9501	3.3414	2.1760	2.1760	4.2982	1.0982	3.4721	2.7613	3.4721	2.7613	4.9863	4.1545	2.4990	2.4990	4.3193	3.7615	2.5554	3.7615	4.3193	3.7615	3.7615	2.5554	5.0186	5.0186	1.7639

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.655	C1	C5	H23	110.074
C1	C5	H24	110.074	C1	C7	C3	109.655
C1	C7	H19	110.074	C1	C7	H20	110.074
C1	C9	C4	109.655	C1	C9	H15	110.074
C1	C9	H16	110.074	C2	C5	H23	110.074
C2	C5	H24	110.074	C2	C8	C4	109.655
C2	C8	H21	110.074	C2	C8	H22	110.074
C2	C10	C3	109.655	C2	C10	H17	110.074
C2	C10	H18	110.074	C3	C6	C4	109.655
C3	C6	H25	110.074	C3	C6	H26	110.074
C3	C7	H19	110.074	C3	C7	H20	110.074
C3	C10	H17	110.074	C3	C10	H18	110.074
C4	C6	H25	110.074	C4	C6	H26	110.074
C4	C8	H21	110.074	C4	C8	H22	110.074
C4	C9	H15	110.074	C4	C9	H16	110.074
C5	C1	C7	109.379	C5	C1	C9	109.379
C5	C1	H11	109.563	C5	C2	C8	109.379
C5	C2	C10	109.379	C5	C2	H12	109.563
C6	C3	C7	109.379	C6	C3	C10	109.379
C6	C3	H13	109.563	C6	C4	C8	109.379
C6	C4	C9	109.379	C6	C4	H14	109.563
C7	C1	C9	109.379	C7	C1	H11	109.563
C7	C3	C10	109.379	C7	C3	H13	109.563
C8	C2	C10	109.379	C8	C2	H12	109.563
C8	C4	C9	109.379	C8	C4	H14	109.563
C9	C1	H11	109.563	C9	C4	H14	109.563
C10	C2	H12	109.563	C10	C3	H13	109.563
H15	C9	H16	106.855	H17	C10	H18	106.855
H19	C7	H20	106.855	H21	C8	H22	106.855
H23	C5	H24	106.855	H25	C6	H26	106.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.125
3	C	-0.125
4	C	-0.125
5	C	-0.284
6	C	-0.284
7	C	-0.284
8	C	-0.284
9	C	-0.284
10	C	-0.284
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.139
16	H	0.139
17	H	0.139
18	H	0.139
19	H	0.139
20	H	0.139
21	H	0.139
22	H	0.139
23	H	0.139
24	H	0.139
25	H	0.139
26	H	0.139

Electric dipole moments

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	13.797	0.000	0.000
y	0.000	13.797	0.000
z	0.000	0.000	13.797

<r²> (average value of r²) Å²

<r²>	318.290
(<r²>)^1/2	17.841

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B2PLYP/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)