CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-390.182494
Energy at 298.15K	-390.203137
Nuclear repulsion energy	593.855722

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2937	0.00
2	A₁	2953	2904	0.00
3	A₁	1488	1464	0.00
4	A₁	1029	1012	0.00
5	A₁	750	737	0.00
6	A₂	1102	1084	0.00
7	E	2955	2906	0.00
7	E	2955	2906	0.00
8	E	1454	1430	0.00
8	E	1454	1430	0.00
9	E	1377	1354	0.00
9	E	1377	1354	0.00
10	E	1213	1193	0.00
10	E	1213	1193	0.00
11	E	905	890	0.00
11	E	905	890	0.00
12	E	398	392	0.00
12	E	398	392	0.00
13	T₁	2996	2946	0.00
13	T₁	2996	2946	0.00
13	T₁	2996	2946	0.00
14	T₁	1317	1295	0.00
14	T₁	1317	1295	0.00
14	T₁	1317	1295	0.00
15	T₁	1290	1268	0.00
15	T₁	1290	1268	0.00
15	T₁	1290	1268	0.00
16	T₁	1103	1085	0.00
16	T₁	1103	1085	0.00
16	T₁	1103	1085	0.00
17	T₁	1037	1020	0.00
17	T₁	1037	1020	0.00
17	T₁	1037	1020	0.00
18	T₁	875	861	0.00
18	T₁	875	861	0.00
18	T₁	875	861	0.00
19	T₁	314	309	0.00
19	T₁	314	309	0.00
19	T₁	314	309	0.00
20	T₂	3001	2952	85.28
20	T₂	3001	2952	85.28
20	T₂	3001	2952	85.28
21	T₂	2976	2927	135.63
21	T₂	2976	2927	135.63
21	T₂	2976	2927	135.63
22	T₂	2954	2906	28.41
22	T₂	2954	2906	28.41
22	T₂	2954	2906	28.41
23	T₂	1467	1443	10.14
23	T₂	1467	1443	10.14
23	T₂	1467	1443	10.14
24	T₂	1359	1336	0.27
24	T₂	1359	1336	0.27
24	T₂	1359	1336	0.27
25	T₂	1308	1287	0.25
25	T₂	1308	1287	0.25
25	T₂	1308	1287	0.25
26	T₂	1094	1076	2.82
26	T₂	1094	1076	2.82
26	T₂	1094	1076	2.82
27	T₂	961	945	1.35
27	T₂	961	945	1.35
27	T₂	961	945	1.35
28	T₂	800	787	0.25
28	T₂	800	787	0.25
28	T₂	800	787	0.25
29	T₂	634	624	0.02
29	T₂	634	624	0.02
29	T₂	634	624	0.02
30	T₂	430	423	0.14
30	T₂	430	423	0.14
30	T₂	430	423	0.14

Unscaled Zero Point Vibrational Energy (zpe) 52328.9 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 51465.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.05571	0.05571	0.05571

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

Geometric Data calculated at PBEPBEultrafine/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	1.783
C6	0.000	0.000	-1.783
C7	0.000	1.783	0.000
C8	0.000	-1.783	0.000
C9	1.783	0.000	0.000
C10	-1.783	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	-0.629	0.629
H16	2.442	0.629	-0.629
H17	-2.442	-0.629	-0.629
H18	-2.442	0.629	0.629
H19	-0.629	2.442	0.629
H20	0.629	2.442	-0.629
H21	0.629	-2.442	0.629
H22	-0.629	-2.442	-0.629
H23	-0.629	0.629	2.442
H24	0.629	-0.629	2.442
H25	0.629	0.629	-2.442
H26	-0.629	-0.629	-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		2.5272	2.5272	2.5272	1.5451	2.9595	1.5451	2.9595	1.5451	2.9595	1.1067	3.4898	3.4898	3.4898	2.1878	2.1878	3.9702	3.3565	2.1878	2.1878	3.3565	3.9702	2.1878	2.1878	3.3565	3.9702
C2	2.5272		2.5272	2.5272	1.5451	2.9595	2.9595	1.5451	2.9595	1.5451	3.4898	1.1067	3.4898	3.4898	3.3565	3.9702	2.1878	2.1878	3.3565	3.9702	2.1878	2.1878	2.1878	2.1878	3.9702	3.3565
C3	2.5272	2.5272		2.5272	2.9595	1.5451	1.5451	2.9595	2.9595	1.5451	3.4898	3.4898	1.1067	3.4898	3.9702	3.3565	2.1878	2.1878	2.1878	2.1878	3.9702	3.3565	3.3565	3.9702	2.1878	2.1878
C4	2.5272	2.5272	2.5272		2.9595	1.5451	2.9595	1.5451	1.5451	2.9595	3.4898	3.4898	3.4898	1.1067	2.1878	2.1878	3.3565	3.9702	3.9702	3.3565	2.1878	2.1878	3.9702	3.3565	2.1878	2.1878
C5	1.5451	1.5451	2.9595	2.9595		3.5653	2.5211	2.5211	2.5211	2.5211	2.1816	2.1816	3.9607	3.9607	2.7731	3.4894	3.4894	2.7731	2.7731	3.4894	2.7731	3.4894	1.1074	1.1074	4.3174	4.3174
C6	2.9595	2.9595	1.5451	1.5451	3.5653		2.5211	2.5211	2.5211	2.5211	3.9607	3.9607	2.1816	2.1816	3.4894	2.7731	2.7731	3.4894	3.4894	2.7731	3.4894	2.7731	4.3174	4.3174	1.1074	1.1074
C7	1.5451	2.9595	1.5451	2.9595	2.5211	2.5211		3.5653	2.5211	2.5211	2.1816	3.9607	2.1816	3.9607	3.4894	2.7731	3.4894	2.7731	1.1074	1.1074	4.3174	4.3174	2.7731	3.4894	2.7731	3.4894
C8	2.9595	1.5451	2.9595	1.5451	2.5211	2.5211	3.5653		2.5211	2.5211	3.9607	2.1816	3.9607	2.1816	2.7731	3.4894	2.7731	3.4894	4.3174	4.3174	1.1074	1.1074	3.4894	2.7731	3.4894	2.7731
C9	1.5451	2.9595	2.9595	1.5451	2.5211	2.5211	2.5211	2.5211		3.5653	2.1816	3.9607	3.9607	2.1816	1.1074	1.1074	4.3174	4.3174	3.4894	2.7731	2.7731	3.4894	3.4894	2.7731	2.7731	3.4894
C10	2.9595	1.5451	1.5451	2.9595	2.5211	2.5211	2.5211	2.5211	3.5653		3.9607	2.1816	2.1816	3.9607	4.3174	4.3174	1.1074	1.1074	2.7731	3.4894	3.4894	2.7731	2.7731	3.4894	3.4894	2.7731
H11	1.1067	3.4898	3.4898	3.4898	2.1816	3.9607	2.1816	3.9607	2.1816	3.9607		4.3345	4.3345	4.3345	2.5131	2.5131	5.0142	4.1748	2.5131	2.5131	4.1748	5.0142	2.5131	2.5131	4.1748	5.0142
H12	3.4898	1.1067	3.4898	3.4898	2.1816	3.9607	3.9607	2.1816	3.9607	2.1816	4.3345		4.3345	4.3345	4.1748	5.0142	2.5131	2.5131	4.1748	5.0142	2.5131	2.5131	2.5131	2.5131	5.0142	4.1748
H13	3.4898	3.4898	1.1067	3.4898	3.9607	2.1816	2.1816	3.9607	3.9607	2.1816	4.3345	4.3345		4.3345	5.0142	4.1748	2.5131	2.5131	2.5131	2.5131	5.0142	4.1748	4.1748	5.0142	2.5131	2.5131
H14	3.4898	3.4898	3.4898	1.1067	3.9607	2.1816	3.9607	2.1816	2.1816	3.9607	4.3345	4.3345	4.3345		2.5131	2.5131	4.1748	5.0142	5.0142	4.1748	2.5131	2.5131	5.0142	4.1748	2.5131	2.5131
H15	2.1878	3.3565	3.9702	2.1878	2.7731	3.4894	3.4894	2.7731	1.1074	4.3174	2.5131	4.1748	5.0142	2.5131		1.7793	5.0436	5.0436	4.3433	3.7818	2.5640	3.7818	3.7818	2.5640	3.7818	4.3433
H16	2.1878	3.9702	3.3565	2.1878	3.4894	2.7731	2.7731	3.4894	1.1074	4.3174	2.5131	5.0142	4.1748	2.5131	1.7793		5.0436	5.0436	3.7818	2.5640	3.7818	4.3433	4.3433	3.7818	2.5640	3.7818
H17	3.9702	2.1878	2.1878	3.3565	3.4894	2.7731	3.4894	2.7731	4.3174	1.1074	5.0142	2.5131	2.5131	4.1748	5.0436	5.0436		1.7793	3.7818	4.3433	3.7818	2.5640	3.7818	4.3433	3.7818	2.5640
H18	3.3565	2.1878	2.1878	3.9702	2.7731	3.4894	2.7731	3.4894	4.3174	1.1074	4.1748	2.5131	2.5131	5.0142	5.0436	5.0436	1.7793		2.5640	3.7818	4.3433	3.7818	2.5640	3.7818	4.3433	3.7818
H19	2.1878	3.3565	2.1878	3.9702	2.7731	3.4894	1.1074	4.3174	3.4894	2.7731	2.5131	4.1748	2.5131	5.0142	4.3433	3.7818	3.7818	2.5640		1.7793	5.0436	5.0436	2.5640	3.7818	3.7818	4.3433
H20	2.1878	3.9702	2.1878	3.3565	3.4894	2.7731	1.1074	4.3174	2.7731	3.4894	2.5131	5.0142	2.5131	4.1748	3.7818	2.5640	4.3433	3.7818	1.7793		5.0436	5.0436	3.7818	4.3433	2.5640	3.7818
H21	3.3565	2.1878	3.9702	2.1878	2.7731	3.4894	4.3174	1.1074	2.7731	3.4894	4.1748	2.5131	5.0142	2.5131	2.5640	3.7818	3.7818	4.3433	5.0436	5.0436		1.7793	3.7818	2.5640	4.3433	3.7818
H22	3.9702	2.1878	3.3565	2.1878	3.4894	2.7731	4.3174	1.1074	3.4894	2.7731	5.0142	2.5131	4.1748	2.5131	3.7818	4.3433	2.5640	3.7818	5.0436	5.0436	1.7793		4.3433	3.7818	3.7818	2.5640
H23	2.1878	2.1878	3.3565	3.9702	1.1074	4.3174	2.7731	3.4894	3.4894	2.7731	2.5131	2.5131	4.1748	5.0142	3.7818	4.3433	3.7818	2.5640	2.5640	3.7818	3.7818	4.3433		1.7793	5.0436	5.0436
H24	2.1878	2.1878	3.9702	3.3565	1.1074	4.3174	3.4894	2.7731	2.7731	3.4894	2.5131	2.5131	5.0142	4.1748	2.5640	3.7818	4.3433	3.7818	3.7818	4.3433	2.5640	3.7818	1.7793		5.0436	5.0436
H25	3.3565	3.9702	2.1878	2.1878	4.3174	1.1074	2.7731	3.4894	2.7731	3.4894	4.1748	5.0142	2.5131	2.5131	3.7818	2.5640	3.7818	4.3433	3.7818	2.5640	4.3433	3.7818	5.0436	5.0436		1.7793
H26	3.9702	3.3565	2.1878	2.1878	4.3174	1.1074	3.4894	2.7731	3.4894	2.7731	5.0142	4.1748	2.5131	2.5131	4.3433	3.7818	2.5640	3.7818	4.3433	3.7818	3.7818	2.5640	5.0436	5.0436	1.7793

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.733	C1	C5	H23	110.041
C1	C5	H24	110.041	C1	C7	C3	109.733
C1	C7	H19	110.041	C1	C7	H20	110.041
C1	C9	C4	109.733	C1	C9	H15	110.041
C1	C9	H16	110.041	C2	C5	H23	110.041
C2	C5	H24	110.041	C2	C8	C4	109.733
C2	C8	H21	110.041	C2	C8	H22	110.041
C2	C10	C3	109.733	C2	C10	H17	110.041
C2	C10	H18	110.041	C3	C6	C4	109.733
C3	C6	H25	110.041	C3	C6	H26	110.041
C3	C7	H19	110.041	C3	C7	H20	110.041
C3	C10	H17	110.041	C3	C10	H18	110.041
C4	C6	H25	110.041	C4	C6	H26	110.041
C4	C8	H21	110.041	C4	C8	H22	110.041
C4	C9	H15	110.041	C4	C9	H16	110.041
C5	C1	C7	109.340	C5	C1	C9	109.340
C5	C1	H11	109.602	C5	C2	C8	109.340
C5	C2	C10	109.340	C5	C2	H12	109.602
C6	C3	C7	109.340	C6	C3	C10	109.340
C6	C3	H13	109.602	C6	C4	C8	109.340
C6	C4	C9	109.340	C6	C4	H14	109.602
C7	C1	C9	109.340	C7	C1	H11	109.602
C7	C3	C10	109.340	C7	C3	H13	109.602
C8	C2	C10	109.340	C8	C2	H12	109.602
C8	C4	C9	109.340	C8	C4	H14	109.602
C9	C1	H11	109.602	C9	C4	H14	109.602
C10	C2	H12	109.602	C10	C3	H13	109.602
H15	C9	H16	106.907	H17	C10	H18	106.907
H19	C7	H20	106.907	H21	C8	H22	106.907
H23	C5	H24	106.907	H25	C6	H26	106.907

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.109
2	C	-0.109
3	C	-0.109
4	C	-0.109
5	C	-0.288
6	C	-0.288
7	C	-0.288
8	C	-0.288
9	C	-0.288
10	C	-0.288
11	H	0.129
12	H	0.129
13	H	0.129
14	H	0.129
15	H	0.138
16	H	0.138
17	H	0.138
18	H	0.138
19	H	0.138
20	H	0.138
21	H	0.138
22	H	0.138
23	H	0.138
24	H	0.138
25	H	0.138
26	H	0.138

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	-62.977	0.000	0.000
y	0.000	-62.977	0.000
z	0.000	0.000	-62.977

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	14.400	0.000	0.000
y	0.000	14.400	0.000
z	0.000	0.000	14.400

<r²> (average value of r²) Å²

<r²>	320.462
(<r²>)^1/2	17.901

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)