CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-390.668351
Energy at 298.15K	-390.689504
Nuclear repulsion energy	597.702888

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2938	0.00
2	A₁	3014	2902	0.00
3	A₁	1532	1475	0.00
4	A₁	1057	1017	0.00
5	A₁	766	738	0.00
6	A₂	1139	1096	0.00
7	E	3019	2906	0.00
7	E	3019	2906	0.00
8	E	1493	1437	0.00
8	E	1493	1437	0.00
9	E	1416	1363	0.00
9	E	1416	1363	0.00
10	E	1246	1200	0.00
10	E	1246	1200	0.00
11	E	934	899	0.00
11	E	934	899	0.00
12	E	416	400	0.00
12	E	416	400	0.00
13	T₁	3057	2943	0.00
13	T₁	3057	2943	0.00
13	T₁	3057	2943	0.00
14	T₁	1354	1303	0.00
14	T₁	1354	1303	0.00
14	T₁	1354	1303	0.00
15	T₁	1332	1282	0.00
15	T₁	1332	1282	0.00
15	T₁	1332	1282	0.00
16	T₁	1132	1090	0.00
16	T₁	1132	1090	0.00
16	T₁	1132	1090	0.00
17	T₁	1071	1031	0.00
17	T₁	1071	1031	0.00
17	T₁	1071	1031	0.00
18	T₁	905	871	0.00
18	T₁	905	871	0.00
18	T₁	905	871	0.00
19	T₁	346	333	0.00
19	T₁	346	333	0.00
19	T₁	346	333	0.00
20	T₂	3062	2948	95.20
20	T₂	3062	2948	95.20
20	T₂	3062	2948	95.20
21	T₂	3040	2927	160.02
21	T₂	3040	2927	160.02
21	T₂	3040	2927	160.02
22	T₂	3017	2905	32.38
22	T₂	3017	2905	32.38
22	T₂	3017	2905	32.38
23	T₂	1507	1451	13.19
23	T₂	1507	1451	13.19
23	T₂	1507	1451	13.19
24	T₂	1393	1341	0.97
24	T₂	1393	1341	0.97
24	T₂	1393	1341	0.97
25	T₂	1350	1300	0.12
25	T₂	1350	1300	0.12
25	T₂	1350	1300	0.12
26	T₂	1126	1084	3.87
26	T₂	1126	1084	3.87
26	T₂	1126	1084	3.87
27	T₂	990	953	2.10
27	T₂	990	953	2.10
27	T₂	990	953	2.10
28	T₂	829	798	0.81
28	T₂	829	798	0.81
28	T₂	829	798	0.81
29	T₂	659	634	0.01
29	T₂	659	634	0.01
29	T₂	659	634	0.01
30	T₂	460	443	0.06
30	T₂	460	443	0.06
30	T₂	460	443	0.06

Unscaled Zero Point Vibrational Energy (zpe) 53748.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 51743.7 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 B3PW91/6-311G*

A	B	C
0.05641	0.05641	0.05641

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.888	0.888	0.888
C2	-0.888	-0.888	0.888
C3	-0.888	0.888	-0.888
C4	0.888	-0.888	-0.888
C5	0.000	0.000	1.772
C6	0.000	0.000	-1.772
C7	0.000	1.772	0.000
C8	0.000	-1.772	0.000
C9	1.772	0.000	0.000
C10	-1.772	0.000	0.000
H11	1.522	1.522	1.522
H12	-1.522	-1.522	1.522
H13	-1.522	1.522	-1.522
H14	1.522	-1.522	-1.522
H15	2.427	-0.622	0.622
H16	2.427	0.622	-0.622
H17	-2.427	-0.622	-0.622
H18	-2.427	0.622	0.622
H19	-0.622	2.427	0.622
H20	0.622	2.427	-0.622
H21	0.622	-2.427	0.622
H22	-0.622	-2.427	-0.622
H23	-0.622	0.622	2.427
H24	0.622	-0.622	2.427
H25	0.622	0.622	-2.427
H26	-0.622	-0.622	-2.427

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		2.5122	2.5122	2.5122	1.5357	2.9416	1.5357	2.9416	1.5357	2.9416	1.0971	3.4663	3.4663	3.4663	2.1728	2.1728	3.9441	3.3366	2.1728	2.1728	3.3366	3.9441	2.1728	2.1728	3.3366	3.9441
C2	2.5122		2.5122	2.5122	1.5357	2.9416	2.9416	1.5357	2.9416	1.5357	3.4663	1.0971	3.4663	3.4663	3.3366	3.9441	2.1728	2.1728	3.3366	3.9441	2.1728	2.1728	2.1728	2.1728	3.9441	3.3366
C3	2.5122	2.5122		2.5122	2.9416	1.5357	1.5357	2.9416	2.9416	1.5357	3.4663	3.4663	1.0971	3.4663	3.9441	3.3366	2.1728	2.1728	2.1728	2.1728	3.9441	3.3366	3.3366	3.9441	2.1728	2.1728
C4	2.5122	2.5122	2.5122		2.9416	1.5357	2.9416	1.5357	1.5357	2.9416	3.4663	3.4663	3.4663	1.0971	2.1728	2.1728	3.3366	3.9441	3.9441	3.3366	2.1728	2.1728	3.9441	3.3366	2.1728	2.1728
C5	1.5357	1.5357	2.9416	2.9416		3.5434	2.5056	2.5056	2.5056	2.5056	2.1663	2.1663	3.9340	3.9340	2.7567	3.4656	3.4656	2.7567	2.7567	3.4656	2.7567	3.4656	1.0975	1.0975	4.2902	4.2902
C6	2.9416	2.9416	1.5357	1.5357	3.5434		2.5056	2.5056	2.5056	2.5056	3.9340	3.9340	2.1663	2.1663	3.4656	2.7567	2.7567	3.4656	3.4656	2.7567	3.4656	2.7567	4.2902	4.2902	1.0975	1.0975
C7	1.5357	2.9416	1.5357	2.9416	2.5056	2.5056		3.5434	2.5056	2.5056	2.1663	3.9340	2.1663	3.9340	3.4656	2.7567	3.4656	2.7567	1.0975	1.0975	4.2902	4.2902	2.7567	3.4656	2.7567	3.4656
C8	2.9416	1.5357	2.9416	1.5357	2.5056	2.5056	3.5434		2.5056	2.5056	3.9340	2.1663	3.9340	2.1663	2.7567	3.4656	2.7567	3.4656	4.2902	4.2902	1.0975	1.0975	3.4656	2.7567	3.4656	2.7567
C9	1.5357	2.9416	2.9416	1.5357	2.5056	2.5056	2.5056	2.5056		3.5434	2.1663	3.9340	3.9340	2.1663	1.0975	1.0975	4.2902	4.2902	3.4656	2.7567	2.7567	3.4656	3.4656	2.7567	2.7567	3.4656
C10	2.9416	1.5357	1.5357	2.9416	2.5056	2.5056	2.5056	2.5056	3.5434		3.9340	2.1663	2.1663	3.9340	4.2902	4.2902	1.0975	1.0975	2.7567	3.4656	3.4656	2.7567	2.7567	3.4656	3.4656	2.7567
H11	1.0971	3.4663	3.4663	3.4663	2.1663	3.9340	2.1663	3.9340	2.1663	3.9340		4.3037	4.3037	4.3037	2.4951	2.4951	4.9786	4.1485	2.4951	2.4951	4.1485	4.9786	2.4951	2.4951	4.1485	4.9786
H12	3.4663	1.0971	3.4663	3.4663	2.1663	3.9340	3.9340	2.1663	3.9340	2.1663	4.3037		4.3037	4.3037	4.1485	4.9786	2.4951	2.4951	4.1485	4.9786	2.4951	2.4951	2.4951	2.4951	4.9786	4.1485
H13	3.4663	3.4663	1.0971	3.4663	3.9340	2.1663	2.1663	3.9340	3.9340	2.1663	4.3037	4.3037		4.3037	4.9786	4.1485	2.4951	2.4951	2.4951	2.4951	4.9786	4.1485	4.1485	4.9786	2.4951	2.4951
H14	3.4663	3.4663	3.4663	1.0971	3.9340	2.1663	3.9340	2.1663	2.1663	3.9340	4.3037	4.3037	4.3037		2.4951	2.4951	4.1485	4.9786	4.9786	4.1485	2.4951	2.4951	4.9786	4.1485	2.4951	2.4951
H15	2.1728	3.3366	3.9441	2.1728	2.7567	3.4656	3.4656	2.7567	1.0975	4.2902	2.4951	4.1485	4.9786	2.4951		1.7605	5.0115	5.0115	4.3128	3.7560	2.5523	3.7560	3.7560	2.5523	3.7560	4.3128
H16	2.1728	3.9441	3.3366	2.1728	3.4656	2.7567	2.7567	3.4656	1.0975	4.2902	2.4951	4.9786	4.1485	2.4951	1.7605		5.0115	5.0115	3.7560	2.5523	3.7560	4.3128	4.3128	3.7560	2.5523	3.7560
H17	3.9441	2.1728	2.1728	3.3366	3.4656	2.7567	3.4656	2.7567	4.2902	1.0975	4.9786	2.4951	2.4951	4.1485	5.0115	5.0115		1.7605	3.7560	4.3128	3.7560	2.5523	3.7560	4.3128	3.7560	2.5523
H18	3.3366	2.1728	2.1728	3.9441	2.7567	3.4656	2.7567	3.4656	4.2902	1.0975	4.1485	2.4951	2.4951	4.9786	5.0115	5.0115	1.7605		2.5523	3.7560	4.3128	3.7560	2.5523	3.7560	4.3128	3.7560
H19	2.1728	3.3366	2.1728	3.9441	2.7567	3.4656	1.0975	4.2902	3.4656	2.7567	2.4951	4.1485	2.4951	4.9786	4.3128	3.7560	3.7560	2.5523		1.7605	5.0115	5.0115	2.5523	3.7560	3.7560	4.3128
H20	2.1728	3.9441	2.1728	3.3366	3.4656	2.7567	1.0975	4.2902	2.7567	3.4656	2.4951	4.9786	2.4951	4.1485	3.7560	2.5523	4.3128	3.7560	1.7605		5.0115	5.0115	3.7560	4.3128	2.5523	3.7560
H21	3.3366	2.1728	3.9441	2.1728	2.7567	3.4656	4.2902	1.0975	2.7567	3.4656	4.1485	2.4951	4.9786	2.4951	2.5523	3.7560	3.7560	4.3128	5.0115	5.0115		1.7605	3.7560	2.5523	4.3128	3.7560
H22	3.9441	2.1728	3.3366	2.1728	3.4656	2.7567	4.2902	1.0975	3.4656	2.7567	4.9786	2.4951	4.1485	2.4951	3.7560	4.3128	2.5523	3.7560	5.0115	5.0115	1.7605		4.3128	3.7560	3.7560	2.5523
H23	2.1728	2.1728	3.3366	3.9441	1.0975	4.2902	2.7567	3.4656	3.4656	2.7567	2.4951	2.4951	4.1485	4.9786	3.7560	4.3128	3.7560	2.5523	2.5523	3.7560	3.7560	4.3128		1.7605	5.0115	5.0115
H24	2.1728	2.1728	3.9441	3.3366	1.0975	4.2902	3.4656	2.7567	2.7567	3.4656	2.4951	2.4951	4.9786	4.1485	2.5523	3.7560	4.3128	3.7560	3.7560	4.3128	2.5523	3.7560	1.7605		5.0115	5.0115
H25	3.3366	3.9441	2.1728	2.1728	4.2902	1.0975	2.7567	3.4656	2.7567	3.4656	4.1485	4.9786	2.4951	2.4951	3.7560	2.5523	3.7560	4.3128	3.7560	2.5523	4.3128	3.7560	5.0115	5.0115		1.7605
H26	3.9441	3.3366	2.1728	2.1728	4.2902	1.0975	3.4656	2.7567	3.4656	2.7567	4.9786	4.1485	2.4951	2.4951	4.3128	3.7560	2.5523	3.7560	4.3128	3.7560	3.7560	2.5523	5.0115	5.0115	1.7605

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.756	C1	C5	H23	110.097
C1	C5	H24	110.097	C1	C7	C3	109.756
C1	C7	H19	110.097	C1	C7	H20	110.097
C1	C9	C4	109.756	C1	C9	H15	110.097
C1	C9	H16	110.097	C2	C5	H23	110.097
C2	C5	H24	110.097	C2	C8	C4	109.756
C2	C8	H21	110.097	C2	C8	H22	110.097
C2	C10	C3	109.756	C2	C10	H17	110.097
C2	C10	H18	110.097	C3	C6	C4	109.756
C3	C6	H25	110.097	C3	C6	H26	110.097
C3	C7	H19	110.097	C3	C7	H20	110.097
C3	C10	H17	110.097	C3	C10	H18	110.097
C4	C6	H25	110.097	C4	C6	H26	110.097
C4	C8	H21	110.097	C4	C8	H22	110.097
C4	C9	H15	110.097	C4	C9	H16	110.097
C5	C1	C7	109.328	C5	C1	C9	109.328
C5	C1	H11	109.614	C5	C2	C8	109.328
C5	C2	C10	109.328	C5	C2	H12	109.614
C6	C3	C7	109.328	C6	C3	C10	109.328
C6	C3	H13	109.614	C6	C4	C8	109.328
C6	C4	C9	109.328	C6	C4	H14	109.614
C7	C1	C9	109.328	C7	C1	H11	109.614
C7	C3	C10	109.328	C7	C3	H13	109.614
C8	C2	C10	109.328	C8	C2	H12	109.614
C8	C4	C9	109.328	C8	C4	H14	109.614
C9	C1	H11	109.614	C9	C4	H14	109.614
C10	C2	H12	109.614	C10	C3	H13	109.614
H15	C9	H16	106.652	H17	C10	H18	106.652
H19	C7	H20	106.652	H21	C8	H22	106.652
H23	C5	H24	106.652	H25	C6	H26	106.652

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.233
2	C	-0.233
3	C	-0.233
4	C	-0.233
5	C	-0.421
6	C	-0.421
7	C	-0.421
8	C	-0.421
9	C	-0.421
10	C	-0.421
11	H	0.209
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.218
16	H	0.218
17	H	0.218
18	H	0.218
19	H	0.218
20	H	0.218
21	H	0.218
22	H	0.218
23	H	0.218
24	H	0.218
25	H	0.218
26	H	0.218

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	-63.500	0.000	0.000
y	0.000	-63.500	0.000
z	0.000	0.000	-63.500

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	14.854	0.000	0.000
y	0.000	14.854	0.000
z	0.000	0.000	14.854

<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: B3PW91/6-311G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)