CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-390.726007
Energy at 298.15K	-390.747086
Nuclear repulsion energy	595.053883

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3055	2934	0.00
2	A₁	3021	2901	0.00
3	A₁	1552	1490	0.00
4	A₁	1062	1020	0.00
5	A₁	757	727	0.00
6	A₂	1142	1096	0.00
7	E	3025	2905	0.00
7	E	3025	2905	0.00
8	E	1515	1455	0.00
8	E	1515	1455	0.00
9	E	1423	1367	0.00
9	E	1423	1367	0.00
10	E	1251	1201	0.00
10	E	1251	1201	0.00
11	E	923	886	0.00
11	E	923	886	0.00
12	E	416	400	0.00
12	E	416	400	0.00
13	T₁	3060	2938	0.00
13	T₁	3060	2938	0.00
13	T₁	3060	2938	0.00
14	T₁	1369	1315	0.00
14	T₁	1369	1315	0.00
14	T₁	1369	1315	0.00
15	T₁	1331	1278	0.00
15	T₁	1331	1278	0.00
15	T₁	1331	1278	0.00
16	T₁	1142	1097	0.00
16	T₁	1142	1097	0.00
16	T₁	1142	1097	0.00
17	T₁	1062	1020	0.00
17	T₁	1062	1020	0.00
17	T₁	1062	1020	0.00
18	T₁	913	877	0.00
18	T₁	913	877	0.00
18	T₁	913	877	0.00
19	T₁	342	329	0.00
19	T₁	342	329	0.00
19	T₁	342	329	0.00
20	T₂	3065	2944	94.93
20	T₂	3065	2944	94.93
20	T₂	3065	2944	94.93
21	T₂	3043	2922	154.68
21	T₂	3043	2922	154.68
21	T₂	3043	2922	154.68
22	T₂	3023	2903	18.48
22	T₂	3023	2903	18.48
22	T₂	3023	2903	18.48
23	T₂	1529	1468	7.26
23	T₂	1529	1468	7.26
23	T₂	1529	1468	7.26
24	T₂	1410	1354	0.87
24	T₂	1410	1354	0.87
24	T₂	1410	1354	0.87
25	T₂	1356	1302	0.40
25	T₂	1356	1302	0.40
25	T₂	1356	1302	0.40
26	T₂	1130	1086	2.93
26	T₂	1130	1086	2.93
26	T₂	1130	1086	2.93
27	T₂	987	948	0.98
27	T₂	987	948	0.98
27	T₂	987	948	0.98
28	T₂	818	785	0.19
28	T₂	818	785	0.19
28	T₂	818	785	0.19
29	T₂	661	634	0.02
29	T₂	661	634	0.02
29	T₂	661	634	0.02
30	T₂	460	442	0.11
30	T₂	460	442	0.11
30	T₂	460	442	0.11

Unscaled Zero Point Vibrational Energy (zpe) 53898.1 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 51758.3 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 B3LYP/6-31G*

A	B	C
0.05588	0.05588	0.05588

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

Geometric Data calculated at B3LYP/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	1.781
C6	0.000	0.000	-1.781
C7	0.000	1.781	0.000
C8	0.000	-1.781	0.000
C9	1.781	0.000	0.000
C10	-1.781	0.000	0.000
H11	1.527	1.527	1.527
H12	-1.527	-1.527	1.527
H13	-1.527	1.527	-1.527
H14	1.527	-1.527	-1.527
H15	2.436	-0.624	0.624
H16	2.436	0.624	-0.624
H17	-2.436	-0.624	-0.624
H18	-2.436	0.624	0.624
H19	-0.624	2.436	0.624
H20	0.624	2.436	-0.624
H21	0.624	-2.436	0.624
H22	-0.624	-2.436	-0.624
H23	-0.624	0.624	2.436
H24	0.624	-0.624	2.436
H25	0.624	0.624	-2.436
H26	-0.624	-0.624	-2.436

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		2.5248	2.5248	2.5248	1.5436	2.9566	1.5436	2.9566	1.5436	2.9566	1.0982	3.4798	3.4798	3.4798	2.1804	2.1804	3.9598	3.3503	2.1804	2.1804	3.3503	3.9598	2.1804	2.1804	3.3503	3.9598
C2	2.5248		2.5248	2.5248	1.5436	2.9566	2.9566	1.5436	2.9566	1.5436	3.4798	1.0982	3.4798	3.4798	3.3503	3.9598	2.1804	2.1804	3.3503	3.9598	2.1804	2.1804	2.1804	2.1804	3.9598	3.3503
C3	2.5248	2.5248		2.5248	2.9566	1.5436	1.5436	2.9566	2.9566	1.5436	3.4798	3.4798	1.0982	3.4798	3.9598	3.3503	2.1804	2.1804	2.1804	2.1804	3.9598	3.3503	3.3503	3.9598	2.1804	2.1804
C4	2.5248	2.5248	2.5248		2.9566	1.5436	2.9566	1.5436	1.5436	2.9566	3.4798	3.4798	3.4798	1.0982	2.1804	2.1804	3.3503	3.9598	3.9598	3.3503	2.1804	2.1804	3.9598	3.3503	2.1804	2.1804
C5	1.5436	1.5436	2.9566	2.9566		3.5618	2.5186	2.5186	2.5186	2.5186	2.1740	2.1740	3.9499	3.9499	2.7680	3.4795	3.4795	2.7680	2.7680	3.4795	2.7680	3.4795	1.0990	1.0990	4.3082	4.3082
C6	2.9566	2.9566	1.5436	1.5436	3.5618		2.5186	2.5186	2.5186	2.5186	3.9499	3.9499	2.1740	2.1740	3.4795	2.7680	2.7680	3.4795	3.4795	2.7680	3.4795	2.7680	4.3082	4.3082	1.0990	1.0990
C7	1.5436	2.9566	1.5436	2.9566	2.5186	2.5186		3.5618	2.5186	2.5186	2.1740	3.9499	2.1740	3.9499	3.4795	2.7680	3.4795	2.7680	1.0990	1.0990	4.3082	4.3082	2.7680	3.4795	2.7680	3.4795
C8	2.9566	1.5436	2.9566	1.5436	2.5186	2.5186	3.5618		2.5186	2.5186	3.9499	2.1740	3.9499	2.1740	2.7680	3.4795	2.7680	3.4795	4.3082	4.3082	1.0990	1.0990	3.4795	2.7680	3.4795	2.7680
C9	1.5436	2.9566	2.9566	1.5436	2.5186	2.5186	2.5186	2.5186		3.5618	2.1740	3.9499	3.9499	2.1740	1.0990	1.0990	4.3082	4.3082	3.4795	2.7680	2.7680	3.4795	3.4795	2.7680	2.7680	3.4795
C10	2.9566	1.5436	1.5436	2.9566	2.5186	2.5186	2.5186	2.5186	3.5618		3.9499	2.1740	2.1740	3.9499	4.3082	4.3082	1.0990	1.0990	2.7680	3.4795	3.4795	2.7680	2.7680	3.4795	3.4795	2.7680
H11	1.0982	3.4798	3.4798	3.4798	2.1740	3.9499	2.1740	3.9499	2.1740	3.9499		4.3182	4.3182	4.3182	2.5034	2.5034	4.9953	4.1633	2.5034	2.5034	4.1633	4.9953	2.5034	2.5034	4.1633	4.9953
H12	3.4798	1.0982	3.4798	3.4798	2.1740	3.9499	3.9499	2.1740	3.9499	2.1740	4.3182		4.3182	4.3182	4.1633	4.9953	2.5034	2.5034	4.1633	4.9953	2.5034	2.5034	2.5034	2.5034	4.9953	4.1633
H13	3.4798	3.4798	1.0982	3.4798	3.9499	2.1740	2.1740	3.9499	3.9499	2.1740	4.3182	4.3182		4.3182	4.9953	4.1633	2.5034	2.5034	2.5034	2.5034	4.9953	4.1633	4.1633	4.9953	2.5034	2.5034
H14	3.4798	3.4798	3.4798	1.0982	3.9499	2.1740	3.9499	2.1740	2.1740	3.9499	4.3182	4.3182	4.3182		2.5034	2.5034	4.1633	4.9953	4.9953	4.1633	2.5034	2.5034	4.9953	4.1633	2.5034	2.5034
H15	2.1804	3.3503	3.9598	2.1804	2.7680	3.4795	3.4795	2.7680	1.0990	4.3082	2.5034	4.1633	4.9953	2.5034		1.7647	5.0293	5.0293	4.3274	3.7688	2.5626	3.7688	3.7688	2.5626	3.7688	4.3274
H16	2.1804	3.9598	3.3503	2.1804	3.4795	2.7680	2.7680	3.4795	1.0990	4.3082	2.5034	4.9953	4.1633	2.5034	1.7647		5.0293	5.0293	3.7688	2.5626	3.7688	4.3274	4.3274	3.7688	2.5626	3.7688
H17	3.9598	2.1804	2.1804	3.3503	3.4795	2.7680	3.4795	2.7680	4.3082	1.0990	4.9953	2.5034	2.5034	4.1633	5.0293	5.0293		1.7647	3.7688	4.3274	3.7688	2.5626	3.7688	4.3274	3.7688	2.5626
H18	3.3503	2.1804	2.1804	3.9598	2.7680	3.4795	2.7680	3.4795	4.3082	1.0990	4.1633	2.5034	2.5034	4.9953	5.0293	5.0293	1.7647		2.5626	3.7688	4.3274	3.7688	2.5626	3.7688	4.3274	3.7688
H19	2.1804	3.3503	2.1804	3.9598	2.7680	3.4795	1.0990	4.3082	3.4795	2.7680	2.5034	4.1633	2.5034	4.9953	4.3274	3.7688	3.7688	2.5626		1.7647	5.0293	5.0293	2.5626	3.7688	3.7688	4.3274
H20	2.1804	3.9598	2.1804	3.3503	3.4795	2.7680	1.0990	4.3082	2.7680	3.4795	2.5034	4.9953	2.5034	4.1633	3.7688	2.5626	4.3274	3.7688	1.7647		5.0293	5.0293	3.7688	4.3274	2.5626	3.7688
H21	3.3503	2.1804	3.9598	2.1804	2.7680	3.4795	4.3082	1.0990	2.7680	3.4795	4.1633	2.5034	4.9953	2.5034	2.5626	3.7688	3.7688	4.3274	5.0293	5.0293		1.7647	3.7688	2.5626	4.3274	3.7688
H22	3.9598	2.1804	3.3503	2.1804	3.4795	2.7680	4.3082	1.0990	3.4795	2.7680	4.9953	2.5034	4.1633	2.5034	3.7688	4.3274	2.5626	3.7688	5.0293	5.0293	1.7647		4.3274	3.7688	3.7688	2.5626
H23	2.1804	2.1804	3.3503	3.9598	1.0990	4.3082	2.7680	3.4795	3.4795	2.7680	2.5034	2.5034	4.1633	4.9953	3.7688	4.3274	3.7688	2.5626	2.5626	3.7688	3.7688	4.3274		1.7647	5.0293	5.0293
H24	2.1804	2.1804	3.9598	3.3503	1.0990	4.3082	3.4795	2.7680	2.7680	3.4795	2.5034	2.5034	4.9953	4.1633	2.5626	3.7688	4.3274	3.7688	3.7688	4.3274	2.5626	3.7688	1.7647		5.0293	5.0293
H25	3.3503	3.9598	2.1804	2.1804	4.3082	1.0990	2.7680	3.4795	2.7680	3.4795	4.1633	4.9953	2.5034	2.5034	3.7688	2.5626	3.7688	4.3274	3.7688	2.5626	4.3274	3.7688	5.0293	5.0293		1.7647
H26	3.9598	3.3503	2.1804	2.1804	4.3082	1.0990	3.4795	2.7680	3.4795	2.7680	4.9953	4.1633	2.5034	2.5034	4.3274	3.7688	2.5626	3.7688	4.3274	3.7688	3.7688	2.5626	5.0293	5.0293	1.7647

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.739	C1	C5	H23	110.061
C1	C5	H24	110.061	C1	C7	C3	109.739
C1	C7	H19	110.061	C1	C7	H20	110.061
C1	C9	C4	109.739	C1	C9	H15	110.061
C1	C9	H16	110.061	C2	C5	H23	110.061
C2	C5	H24	110.061	C2	C8	C4	109.739
C2	C8	H21	110.061	C2	C8	H22	110.061
C2	C10	C3	109.739	C2	C10	H17	110.061
C2	C10	H18	110.061	C3	C6	C4	109.739
C3	C6	H25	110.061	C3	C6	H26	110.061
C3	C7	H19	110.061	C3	C7	H20	110.061
C3	C10	H17	110.061	C3	C10	H18	110.061
C4	C6	H25	110.061	C4	C6	H26	110.061
C4	C8	H21	110.061	C4	C8	H22	110.061
C4	C9	H15	110.061	C4	C9	H16	110.061
C5	C1	C7	109.337	C5	C1	C9	109.337
C5	C1	H11	109.605	C5	C2	C8	109.337
C5	C2	C10	109.337	C5	C2	H12	109.605
C6	C3	C7	109.337	C6	C3	C10	109.337
C6	C3	H13	109.605	C6	C4	C8	109.337
C6	C4	C9	109.337	C6	C4	H14	109.605
C7	C1	C9	109.337	C7	C1	H11	109.605
C7	C3	C10	109.337	C7	C3	H13	109.605
C8	C2	C10	109.337	C8	C2	H12	109.605
C8	C4	C9	109.337	C8	C4	H14	109.605
C9	C1	H11	109.605	C9	C4	H14	109.605
C10	C2	H12	109.605	C10	C3	H13	109.605
H15	C9	H16	106.819	H17	C10	H18	106.819
H19	C7	H20	106.819	H21	C8	H22	106.819
H23	C5	H24	106.819	H25	C6	H26	106.819

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.088
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.264
6	C	-0.264
7	C	-0.264
8	C	-0.264
9	C	-0.264
10	C	-0.264
11	H	0.113
12	H	0.113
13	H	0.113
14	H	0.113
15	H	0.124
16	H	0.124
17	H	0.124
18	H	0.124
19	H	0.124
20	H	0.124
21	H	0.124
22	H	0.124
23	H	0.124
24	H	0.124
25	H	0.124
26	H	0.124

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	-63.241	0.000	0.000
y	0.000	-63.241	0.000
z	0.000	0.000	-63.241

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	13.987	0.000	0.000
y	0.000	13.987	0.000
z	0.000	0.000	13.987

<r²> (average value of r²) Å²

<r²>	319.574
(<r²>)^1/2	17.877

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: B3LYP/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)