CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G*

	hartrees
Energy at 0K	-390.597804
Energy at 298.15K	-390.618914
Nuclear repulsion energy	597.003116

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 B3PW91/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2933	0.00
2	A₁	3031	2899	0.00
3	A₁	1545	1478	0.00
4	A₁	1059	1013	0.00
5	A₁	768	735	0.00
6	A₂	1141	1091	0.00
7	E	3035	2904	0.00
7	E	3035	2904	0.00
8	E	1507	1442	0.00
8	E	1507	1442	0.00
9	E	1426	1364	0.00
9	E	1426	1364	0.00
10	E	1251	1197	0.00
10	E	1251	1197	0.00
11	E	938	898	0.00
11	E	938	898	0.00
12	E	415	397	0.00
12	E	415	397	0.00
13	T₁	3076	2943	0.00
13	T₁	3076	2943	0.00
13	T₁	3076	2943	0.00
14	T₁	1363	1304	0.00
14	T₁	1363	1304	0.00
14	T₁	1363	1304	0.00
15	T₁	1338	1280	0.00
15	T₁	1338	1280	0.00
15	T₁	1338	1280	0.00
16	T₁	1141	1091	0.00
16	T₁	1141	1091	0.00
16	T₁	1141	1091	0.00
17	T₁	1076	1030	0.00
17	T₁	1076	1030	0.00
17	T₁	1076	1030	0.00
18	T₁	910	871	0.00
18	T₁	910	871	0.00
18	T₁	910	871	0.00
19	T₁	344	329	0.00
19	T₁	344	329	0.00
19	T₁	344	329	0.00
20	T₂	3081	2947	82.47
20	T₂	3081	2947	82.47
20	T₂	3081	2947	82.47
21	T₂	3055	2923	146.38
21	T₂	3055	2923	146.38
21	T₂	3055	2923	146.38
22	T₂	3034	2902	28.34
22	T₂	3034	2902	28.34
22	T₂	3034	2902	28.34
23	T₂	1522	1456	10.19
23	T₂	1522	1456	10.19
23	T₂	1522	1456	10.19
24	T₂	1405	1344	0.03
24	T₂	1405	1344	0.03
24	T₂	1405	1344	0.03
25	T₂	1361	1302	0.32
25	T₂	1361	1302	0.32
25	T₂	1361	1302	0.32
26	T₂	1131	1082	3.15
26	T₂	1131	1082	3.15
26	T₂	1131	1082	3.15
27	T₂	995	952	1.45
27	T₂	995	952	1.45
27	T₂	995	952	1.45
28	T₂	832	796	0.34
28	T₂	832	796	0.34
28	T₂	832	796	0.34
29	T₂	660	632	0.02
29	T₂	660	632	0.02
29	T₂	660	632	0.02
30	T₂	458	439	0.11
30	T₂	458	439	0.11
30	T₂	458	439	0.11

Unscaled Zero Point Vibrational Energy (zpe) 54049.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 51709.2 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 B3PW91/6-31G*

A	B	C
0.05629	0.05629	0.05629

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

Geometric Data calculated at B3PW91/6-31G*

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	1.523	1.523	1.523
H12	-1.523	-1.523	1.523
H13	-1.523	1.523	-1.523
H14	1.523	-1.523	-1.523
H15	2.429	-0.624	0.624
H16	2.429	0.624	-0.624
H17	-2.429	-0.624	-0.624
H18	-2.429	0.624	0.624
H19	-0.624	2.429	0.624
H20	0.624	2.429	-0.624
H21	0.624	-2.429	0.624
H22	-0.624	-2.429	-0.624
H23	-0.624	0.624	2.429
H24	0.624	-0.624	2.429
H25	0.624	0.624	-2.429
H26	-0.624	-0.624	-2.429

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		2.5148	2.5148	2.5148	1.5375	2.9449	1.5375	2.9449	1.5375	2.9449	1.0986	3.4702	3.4702	3.4702	2.1753	2.1753	3.9485	3.3393	2.1753	2.1753	3.3393	3.9485	2.1753	2.1753	3.3393	3.9485
C2	2.5148		2.5148	2.5148	1.5375	2.9449	2.9449	1.5375	2.9449	1.5375	3.4702	1.0986	3.4702	3.4702	3.3393	3.9485	2.1753	2.1753	3.3393	3.9485	2.1753	2.1753	2.1753	2.1753	3.9485	3.3393
C3	2.5148	2.5148		2.5148	2.9449	1.5375	1.5375	2.9449	2.9449	1.5375	3.4702	3.4702	1.0986	3.4702	3.9485	3.3393	2.1753	2.1753	2.1753	2.1753	3.9485	3.3393	3.3393	3.9485	2.1753	2.1753
C4	2.5148	2.5148	2.5148		2.9449	1.5375	2.9449	1.5375	1.5375	2.9449	3.4702	3.4702	3.4702	1.0986	2.1753	2.1753	3.3393	3.9485	3.9485	3.3393	2.1753	2.1753	3.9485	3.3393	2.1753	2.1753
C5	1.5375	1.5375	2.9449	2.9449		3.5478	2.5087	2.5087	2.5087	2.5087	2.1689	2.1689	3.9387	3.9387	2.7590	3.4700	3.4700	2.7590	2.7590	3.4700	2.7590	3.4700	1.0993	1.0993	4.2947	4.2947
C6	2.9449	2.9449	1.5375	1.5375	3.5478		2.5087	2.5087	2.5087	2.5087	3.9387	3.9387	2.1689	2.1689	3.4700	2.7590	2.7590	3.4700	3.4700	2.7590	3.4700	2.7590	4.2947	4.2947	1.0993	1.0993
C7	1.5375	2.9449	1.5375	2.9449	2.5087	2.5087		3.5478	2.5087	2.5087	2.1689	3.9387	2.1689	3.9387	3.4700	2.7590	3.4700	2.7590	1.0993	1.0993	4.2947	4.2947	2.7590	3.4700	2.7590	3.4700
C8	2.9449	1.5375	2.9449	1.5375	2.5087	2.5087	3.5478		2.5087	2.5087	3.9387	2.1689	3.9387	2.1689	2.7590	3.4700	2.7590	3.4700	4.2947	4.2947	1.0993	1.0993	3.4700	2.7590	3.4700	2.7590
C9	1.5375	2.9449	2.9449	1.5375	2.5087	2.5087	2.5087	2.5087		3.5478	2.1689	3.9387	3.9387	2.1689	1.0993	1.0993	4.2947	4.2947	3.4700	2.7590	2.7590	3.4700	3.4700	2.7590	2.7590	3.4700
C10	2.9449	1.5375	1.5375	2.9449	2.5087	2.5087	2.5087	2.5087	3.5478		3.9387	2.1689	2.1689	3.9387	4.2947	4.2947	1.0993	1.0993	2.7590	3.4700	3.4700	2.7590	2.7590	3.4700	3.4700	2.7590
H11	1.0986	3.4702	3.4702	3.4702	2.1689	3.9387	2.1689	3.9387	2.1689	3.9387		4.3087	4.3087	4.3087	2.4982	2.4982	4.9846	4.1520	2.4982	2.4982	4.1520	4.9846	2.4982	2.4982	4.1520	4.9846
H12	3.4702	1.0986	3.4702	3.4702	2.1689	3.9387	3.9387	2.1689	3.9387	2.1689	4.3087		4.3087	4.3087	4.1520	4.9846	2.4982	2.4982	4.1520	4.9846	2.4982	2.4982	2.4982	2.4982	4.9846	4.1520
H13	3.4702	3.4702	1.0986	3.4702	3.9387	2.1689	2.1689	3.9387	3.9387	2.1689	4.3087	4.3087		4.3087	4.9846	4.1520	2.4982	2.4982	2.4982	2.4982	4.9846	4.1520	4.1520	4.9846	2.4982	2.4982
H14	3.4702	3.4702	3.4702	1.0986	3.9387	2.1689	3.9387	2.1689	2.1689	3.9387	4.3087	4.3087	4.3087		2.4982	2.4982	4.1520	4.9846	4.9846	4.1520	2.4982	2.4982	4.9846	4.1520	2.4982	2.4982
H15	2.1753	3.3393	3.9485	2.1753	2.7590	3.4700	3.4700	2.7590	1.0993	4.2947	2.4982	4.1520	4.9846	2.4982		1.7655	5.0160	5.0160	4.3180	3.7601	2.5525	3.7601	3.7601	2.5525	3.7601	4.3180
H16	2.1753	3.9485	3.3393	2.1753	3.4700	2.7590	2.7590	3.4700	1.0993	4.2947	2.4982	4.9846	4.1520	2.4982	1.7655		5.0160	5.0160	3.7601	2.5525	3.7601	4.3180	4.3180	3.7601	2.5525	3.7601
H17	3.9485	2.1753	2.1753	3.3393	3.4700	2.7590	3.4700	2.7590	4.2947	1.0993	4.9846	2.4982	2.4982	4.1520	5.0160	5.0160		1.7655	3.7601	4.3180	3.7601	2.5525	3.7601	4.3180	3.7601	2.5525
H18	3.3393	2.1753	2.1753	3.9485	2.7590	3.4700	2.7590	3.4700	4.2947	1.0993	4.1520	2.4982	2.4982	4.9846	5.0160	5.0160	1.7655		2.5525	3.7601	4.3180	3.7601	2.5525	3.7601	4.3180	3.7601
H19	2.1753	3.3393	2.1753	3.9485	2.7590	3.4700	1.0993	4.2947	3.4700	2.7590	2.4982	4.1520	2.4982	4.9846	4.3180	3.7601	3.7601	2.5525		1.7655	5.0160	5.0160	2.5525	3.7601	3.7601	4.3180
H20	2.1753	3.9485	2.1753	3.3393	3.4700	2.7590	1.0993	4.2947	2.7590	3.4700	2.4982	4.9846	2.4982	4.1520	3.7601	2.5525	4.3180	3.7601	1.7655		5.0160	5.0160	3.7601	4.3180	2.5525	3.7601
H21	3.3393	2.1753	3.9485	2.1753	2.7590	3.4700	4.2947	1.0993	2.7590	3.4700	4.1520	2.4982	4.9846	2.4982	2.5525	3.7601	3.7601	4.3180	5.0160	5.0160		1.7655	3.7601	2.5525	4.3180	3.7601
H22	3.9485	2.1753	3.3393	2.1753	3.4700	2.7590	4.2947	1.0993	3.4700	2.7590	4.9846	2.4982	4.1520	2.4982	3.7601	4.3180	2.5525	3.7601	5.0160	5.0160	1.7655		4.3180	3.7601	3.7601	2.5525
H23	2.1753	2.1753	3.3393	3.9485	1.0993	4.2947	2.7590	3.4700	3.4700	2.7590	2.4982	2.4982	4.1520	4.9846	3.7601	4.3180	3.7601	2.5525	2.5525	3.7601	3.7601	4.3180		1.7655	5.0160	5.0160
H24	2.1753	2.1753	3.9485	3.3393	1.0993	4.2947	3.4700	2.7590	2.7590	3.4700	2.4982	2.4982	4.9846	4.1520	2.5525	3.7601	4.3180	3.7601	3.7601	4.3180	2.5525	3.7601	1.7655		5.0160	5.0160
H25	3.3393	3.9485	2.1753	2.1753	4.2947	1.0993	2.7590	3.4700	2.7590	3.4700	4.1520	4.9846	2.4982	2.4982	3.7601	2.5525	3.7601	4.3180	3.7601	2.5525	4.3180	3.7601	5.0160	5.0160		1.7655
H26	3.9485	3.3393	2.1753	2.1753	4.2947	1.0993	3.4700	2.7590	3.4700	2.7590	4.9846	4.1520	2.4982	2.4982	4.3180	3.7601	2.5525	3.7601	4.3180	3.7601	3.7601	2.5525	5.0160	5.0160	1.7655

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	110.058
C1	C5	H24	110.058	C1	C7	C3	109.733
C1	C7	H19	110.058	C1	C7	H20	110.058
C1	C9	C4	109.733	C1	C9	H15	110.058
C1	C9	H16	110.058	C2	C5	H23	110.058
C2	C5	H24	110.058	C2	C8	C4	109.733
C2	C8	H21	110.058	C2	C8	H22	110.058
C2	C10	C3	109.733	C2	C10	H17	110.058
C2	C10	H18	110.058	C3	C6	C4	109.733
C3	C6	H25	110.058	C3	C6	H26	110.058
C3	C7	H19	110.058	C3	C7	H20	110.058
C3	C10	H17	110.058	C3	C10	H18	110.058
C4	C6	H25	110.058	C4	C6	H26	110.058
C4	C8	H21	110.058	C4	C8	H22	110.058
C4	C9	H15	110.058	C4	C9	H16	110.058
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	106.837	H17	C10	H18	106.837
H19	C7	H20	106.837	H21	C8	H22	106.837
H23	C5	H24	106.837	H25	C6	H26	106.837

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.134
2	C	-0.134
3	C	-0.134
4	C	-0.134
5	C	-0.312
6	C	-0.312
7	C	-0.312
8	C	-0.312
9	C	-0.312
10	C	-0.312
11	H	0.147
12	H	0.147
13	H	0.147
14	H	0.147
15	H	0.152
16	H	0.152
17	H	0.152
18	H	0.152
19	H	0.152
20	H	0.152
21	H	0.152
22	H	0.152
23	H	0.152
24	H	0.152
25	H	0.152
26	H	0.152

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	-62.584	0.000	0.000
y	0.000	-62.584	0.000
z	0.000	0.000	-62.584

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	13.995	0.000	0.000
y	0.000	13.995	0.000
z	0.000	0.000	13.995

<r²> (average value of r²) Å²

<r²>	317.293
(<r²>)^1/2	17.813

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3PW91/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)