CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-390.719360
Energy at 298.15K
Nuclear repulsion energy	599.019131

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/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B3PW91/cc-pVTZ

A	B	C
0.05666	0.05666	0.05666

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	0.886	0.886
C2	-0.886	-0.886	0.886
C3	-0.886	0.886	-0.886
C4	0.886	-0.886	-0.886
C5	0.000	0.000	1.768
C6	0.000	0.000	-1.768
C7	0.000	1.768	0.000
C8	0.000	-1.768	0.000
C9	1.768	0.000	0.000
C10	-1.768	0.000	0.000
H11	1.518	1.518	1.518
H12	-1.518	-1.518	1.518
H13	-1.518	1.518	-1.518
H14	1.518	-1.518	-1.518
H15	2.420	-0.622	0.622
H16	2.420	0.622	-0.622
H17	-2.420	-0.622	-0.622
H18	-2.420	0.622	0.622
H19	-0.622	2.420	0.622
H20	0.622	2.420	-0.622
H21	0.622	-2.420	0.622
H22	-0.622	-2.420	-0.622
H23	-0.622	0.622	2.420
H24	0.622	-0.622	2.420
H25	0.622	0.622	-2.420
H26	-0.622	-0.622	-2.420

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		2.5063	2.5063	2.5063	1.5326	2.9354	1.5326	2.9354	1.5326	2.9354	1.0941	3.4579	3.4579	3.4579	2.1675	2.1675	3.9346	3.3276	2.1675	2.1675	3.3276	3.9346	2.1675	2.1675	3.3276	3.9346
C2	2.5063		2.5063	2.5063	1.5326	2.9354	2.9354	1.5326	2.9354	1.5326	3.4579	1.0941	3.4579	3.4579	3.3276	3.9346	2.1675	2.1675	3.3276	3.9346	2.1675	2.1675	2.1675	2.1675	3.9346	3.3276
C3	2.5063	2.5063		2.5063	2.9354	1.5326	1.5326	2.9354	2.9354	1.5326	3.4579	3.4579	1.0941	3.4579	3.9346	3.3276	2.1675	2.1675	2.1675	2.1675	3.9346	3.3276	3.3276	3.9346	2.1675	2.1675
C4	2.5063	2.5063	2.5063		2.9354	1.5326	2.9354	1.5326	1.5326	2.9354	3.4579	3.4579	3.4579	1.0941	2.1675	2.1675	3.3276	3.9346	3.9346	3.3276	2.1675	2.1675	3.9346	3.3276	2.1675	2.1675
C5	1.5326	1.5326	2.9354	2.9354		3.5367	2.5008	2.5008	2.5008	2.5008	2.1611	2.1611	3.9251	3.9251	2.7495	3.4581	3.4581	2.7495	2.7495	3.4581	2.7495	3.4581	1.0949	1.0949	4.2801	4.2801
C6	2.9354	2.9354	1.5326	1.5326	3.5367		2.5008	2.5008	2.5008	2.5008	3.9251	3.9251	2.1611	2.1611	3.4581	2.7495	2.7495	3.4581	3.4581	2.7495	3.4581	2.7495	4.2801	4.2801	1.0949	1.0949
C7	1.5326	2.9354	1.5326	2.9354	2.5008	2.5008		3.5367	2.5008	2.5008	2.1611	3.9251	2.1611	3.9251	3.4581	2.7495	3.4581	2.7495	1.0949	1.0949	4.2801	4.2801	2.7495	3.4581	2.7495	3.4581
C8	2.9354	1.5326	2.9354	1.5326	2.5008	2.5008	3.5367		2.5008	2.5008	3.9251	2.1611	3.9251	2.1611	2.7495	3.4581	2.7495	3.4581	4.2801	4.2801	1.0949	1.0949	3.4581	2.7495	3.4581	2.7495
C9	1.5326	2.9354	2.9354	1.5326	2.5008	2.5008	2.5008	2.5008		3.5367	2.1611	3.9251	3.9251	2.1611	1.0949	1.0949	4.2801	4.2801	3.4581	2.7495	2.7495	3.4581	3.4581	2.7495	2.7495	3.4581
C10	2.9354	1.5326	1.5326	2.9354	2.5008	2.5008	2.5008	2.5008	3.5367		3.9251	2.1611	2.1611	3.9251	4.2801	4.2801	1.0949	1.0949	2.7495	3.4581	3.4581	2.7495	2.7495	3.4581	3.4581	2.7495
H11	1.0941	3.4579	3.4579	3.4579	2.1611	3.9251	2.1611	3.9251	2.1611	3.9251		4.2930	4.2930	4.2930	2.4891	2.4891	4.9665	4.1370	2.4891	2.4891	4.1370	4.9665	2.4891	2.4891	4.1370	4.9665
H12	3.4579	1.0941	3.4579	3.4579	2.1611	3.9251	3.9251	2.1611	3.9251	2.1611	4.2930		4.2930	4.2930	4.1370	4.9665	2.4891	2.4891	4.1370	4.9665	2.4891	2.4891	2.4891	2.4891	4.9665	4.1370
H13	3.4579	3.4579	1.0941	3.4579	3.9251	2.1611	2.1611	3.9251	3.9251	2.1611	4.2930	4.2930		4.2930	4.9665	4.1370	2.4891	2.4891	2.4891	2.4891	4.9665	4.1370	4.1370	4.9665	2.4891	2.4891
H14	3.4579	3.4579	3.4579	1.0941	3.9251	2.1611	3.9251	2.1611	2.1611	3.9251	4.2930	4.2930	4.2930		2.4891	2.4891	4.1370	4.9665	4.9665	4.1370	2.4891	2.4891	4.9665	4.1370	2.4891	2.4891
H15	2.1675	3.3276	3.9346	2.1675	2.7495	3.4581	3.4581	2.7495	1.0949	4.2801	2.4891	4.1370	4.9665	2.4891		1.7590	4.9981	4.9981	4.3025	3.7467	2.5435	3.7467	3.7467	2.5435	3.7467	4.3025
H16	2.1675	3.9346	3.3276	2.1675	3.4581	2.7495	2.7495	3.4581	1.0949	4.2801	2.4891	4.9665	4.1370	2.4891	1.7590		4.9981	4.9981	3.7467	2.5435	3.7467	4.3025	4.3025	3.7467	2.5435	3.7467
H17	3.9346	2.1675	2.1675	3.3276	3.4581	2.7495	3.4581	2.7495	4.2801	1.0949	4.9665	2.4891	2.4891	4.1370	4.9981	4.9981		1.7590	3.7467	4.3025	3.7467	2.5435	3.7467	4.3025	3.7467	2.5435
H18	3.3276	2.1675	2.1675	3.9346	2.7495	3.4581	2.7495	3.4581	4.2801	1.0949	4.1370	2.4891	2.4891	4.9665	4.9981	4.9981	1.7590		2.5435	3.7467	4.3025	3.7467	2.5435	3.7467	4.3025	3.7467
H19	2.1675	3.3276	2.1675	3.9346	2.7495	3.4581	1.0949	4.2801	3.4581	2.7495	2.4891	4.1370	2.4891	4.9665	4.3025	3.7467	3.7467	2.5435		1.7590	4.9981	4.9981	2.5435	3.7467	3.7467	4.3025
H20	2.1675	3.9346	2.1675	3.3276	3.4581	2.7495	1.0949	4.2801	2.7495	3.4581	2.4891	4.9665	2.4891	4.1370	3.7467	2.5435	4.3025	3.7467	1.7590		4.9981	4.9981	3.7467	4.3025	2.5435	3.7467
H21	3.3276	2.1675	3.9346	2.1675	2.7495	3.4581	4.2801	1.0949	2.7495	3.4581	4.1370	2.4891	4.9665	2.4891	2.5435	3.7467	3.7467	4.3025	4.9981	4.9981		1.7590	3.7467	2.5435	4.3025	3.7467
H22	3.9346	2.1675	3.3276	2.1675	3.4581	2.7495	4.2801	1.0949	3.4581	2.7495	4.9665	2.4891	4.1370	2.4891	3.7467	4.3025	2.5435	3.7467	4.9981	4.9981	1.7590		4.3025	3.7467	3.7467	2.5435
H23	2.1675	2.1675	3.3276	3.9346	1.0949	4.2801	2.7495	3.4581	3.4581	2.7495	2.4891	2.4891	4.1370	4.9665	3.7467	4.3025	3.7467	2.5435	2.5435	3.7467	3.7467	4.3025		1.7590	4.9981	4.9981
H24	2.1675	2.1675	3.9346	3.3276	1.0949	4.2801	3.4581	2.7495	2.7495	3.4581	2.4891	2.4891	4.9665	4.1370	2.5435	3.7467	4.3025	3.7467	3.7467	4.3025	2.5435	3.7467	1.7590		4.9981	4.9981
H25	3.3276	3.9346	2.1675	2.1675	4.2801	1.0949	2.7495	3.4581	2.7495	3.4581	4.1370	4.9665	2.4891	2.4891	3.7467	2.5435	3.7467	4.3025	3.7467	2.5435	4.3025	3.7467	4.9981	4.9981		1.7590
H26	3.9346	3.3276	2.1675	2.1675	4.2801	1.0949	3.4581	2.7495	3.4581	2.7495	4.9665	4.1370	2.4891	2.4891	4.3025	3.7467	2.5435	3.7467	4.3025	3.7467	3.7467	2.5435	4.9981	4.9981	1.7590

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.707	C1	C5	H23	110.051
C1	C5	H24	110.051	C1	C7	C3	109.707
C1	C7	H19	110.051	C1	C7	H20	110.051
C1	C9	C4	109.707	C1	C9	H15	110.051
C1	C9	H16	110.051	C2	C5	H23	110.051
C2	C5	H24	110.051	C2	C8	C4	109.707
C2	C8	H21	110.051	C2	C8	H22	110.051
C2	C10	C3	109.707	C2	C10	H17	110.051
C2	C10	H18	110.051	C3	C6	C4	109.707
C3	C6	H25	110.051	C3	C6	H26	110.051
C3	C7	H19	110.051	C3	C7	H20	110.051
C3	C10	H17	110.051	C3	C10	H18	110.051
C4	C6	H25	110.051	C4	C6	H26	110.051
C4	C8	H21	110.051	C4	C8	H22	110.051
C4	C9	H15	110.051	C4	C9	H16	110.051
C5	C1	C7	109.353	C5	C1	C9	109.353
C5	C1	H11	109.589	C5	C2	C8	109.353
C5	C2	C10	109.353	C5	C2	H12	109.589
C6	C3	C7	109.353	C6	C3	C10	109.353
C6	C3	H13	109.589	C6	C4	C8	109.353
C6	C4	C9	109.353	C6	C4	H14	109.589
C7	C1	C9	109.353	C7	C1	H11	109.589
C7	C3	C10	109.353	C7	C3	H13	109.589
C8	C2	C10	109.353	C8	C2	H12	109.589
C8	C4	C9	109.353	C8	C4	H14	109.589
C9	C1	H11	109.589	C9	C4	H14	109.589
C10	C2	H12	109.589	C10	C3	H13	109.589
H15	C9	H16	106.892	H17	C10	H18	106.892
H19	C7	H20	106.892	H21	C8	H22	106.892
H23	C5	H24	106.892	H25	C6	H26	106.892

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.054
2	C	-0.054
3	C	-0.054
4	C	-0.054
5	C	-0.179
6	C	-0.179
7	C	-0.179
8	C	-0.179
9	C	-0.179
10	C	-0.179
11	H	0.078
12	H	0.078
13	H	0.078
14	H	0.078
15	H	0.081
16	H	0.081
17	H	0.081
18	H	0.081
19	H	0.081
20	H	0.081
21	H	0.081
22	H	0.081
23	H	0.081
24	H	0.081
25	H	0.081
26	H	0.081

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	-63.304	0.000	0.000
y	0.000	-63.304	0.000
z	0.000	0.000	-63.304

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	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)