CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-390.420983
Energy at 298.15K	-390.413050
HF Energy	-390.754377
Nuclear repulsion energy	595.426098

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2938	0.00
2	A₁	3010	2905	0.00
3	A₁	1521	1468	0.00
4	A₁	1056	1019	0.00
5	A₁	757	730	0.00
6	A₂	1129	1089	0.00
7	E	3013	2908	0.00
7	E	3013	2908	0.00
8	E	1485	1433	0.00
8	E	1485	1433	0.00
9	E	1409	1360	0.00
9	E	1409	1360	0.00
10	E	1239	1195	0.00
10	E	1239	1195	0.00
11	E	921	889	0.00
11	E	921	889	0.00
12	E	417	402	0.00
12	E	417	402	0.00
13	T₁	3050	2943	0.00
13	T₁	3050	2943	0.00
13	T₁	3050	2943	0.00
14	T₁	1354	1307	0.00
14	T₁	1354	1307	0.00
14	T₁	1354	1307	0.00
15	T₁	1316	1270	0.00
15	T₁	1316	1270	0.00
15	T₁	1316	1270	0.00
16	T₁	1128	1089	0.00
16	T₁	1128	1089	0.00
16	T₁	1128	1089	0.00
17	T₁	1056	1019	0.00
17	T₁	1056	1019	0.00
17	T₁	1056	1019	0.00
18	T₁	903	872	0.00
18	T₁	903	872	0.00
18	T₁	903	872	0.00
19	T₁	340	328	0.00
19	T₁	340	328	0.00
19	T₁	340	328	0.00
20	T₂	3056	2949	84.59
20	T₂	3056	2949	84.59
20	T₂	3056	2949	84.59
21	T₂	3033	2927	141.66
21	T₂	3033	2927	141.66
21	T₂	3033	2927	141.66
22	T₂	3012	2907	21.90
22	T₂	3012	2907	21.90
22	T₂	3012	2907	21.90
23	T₂	1499	1446	6.54
23	T₂	1499	1446	6.54
23	T₂	1499	1446	6.54
24	T₂	1395	1346	0.59
24	T₂	1395	1346	0.59
24	T₂	1395	1346	0.59
25	T₂	1339	1292	0.42
25	T₂	1339	1292	0.42
25	T₂	1339	1292	0.42
26	T₂	1123	1083	2.60
26	T₂	1123	1083	2.60
26	T₂	1123	1083	2.60
27	T₂	983	949	0.78
27	T₂	983	949	0.78
27	T₂	983	949	0.78
28	T₂	817	788	0.25
28	T₂	817	788	0.25
28	T₂	817	788	0.25
29	T₂	657	634	0.00
29	T₂	657	634	0.00
29	T₂	657	634	0.00
30	T₂	456	440	0.07
30	T₂	456	440	0.07
30	T₂	456	440	0.07

Unscaled Zero Point Vibrational Energy (zpe) 53515.0 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 51642.0 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(2df,p)

A	B	C
0.05599	0.05599	0.05599

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.892	0.892	0.892
C2	-0.892	-0.892	0.892
C3	-0.892	0.892	-0.892
C4	0.892	-0.892	-0.892
C5	0.000	0.000	1.780
C6	0.000	0.000	-1.780
C7	0.000	1.780	0.000
C8	0.000	-1.780	0.000
C9	1.780	0.000	0.000
C10	-1.780	0.000	0.000
H11	1.524	1.524	1.524
H12	-1.524	-1.524	1.524
H13	-1.524	1.524	-1.524
H14	1.524	-1.524	-1.524
H15	2.434	-0.623	0.623
H16	2.434	0.623	-0.623
H17	-2.434	-0.623	-0.623
H18	-2.434	0.623	0.623
H19	-0.623	2.434	0.623
H20	0.623	2.434	-0.623
H21	0.623	-2.434	0.623
H22	-0.623	-2.434	-0.623
H23	-0.623	0.623	2.434
H24	0.623	-0.623	2.434
H25	0.623	0.623	-2.434
H26	-0.623	-0.623	-2.434

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		2.5217	2.5217	2.5217	1.5421	2.9537	1.5421	2.9537	1.5421	2.9537	1.0962	3.4748	3.4748	3.4748	2.1781	2.1781	3.9554	3.3469	2.1781	2.1781	3.3469	3.9554	2.1781	2.1781	3.3469	3.9554
C2	2.5217		2.5217	2.5217	1.5421	2.9537	2.9537	1.5421	2.9537	1.5421	3.4748	1.0962	3.4748	3.4748	3.3469	3.9554	2.1781	2.1781	3.3469	3.9554	2.1781	2.1781	2.1781	2.1781	3.9554	3.3469
C3	2.5217	2.5217		2.5217	2.9537	1.5421	1.5421	2.9537	2.9537	1.5421	3.4748	3.4748	1.0962	3.4748	3.9554	3.3469	2.1781	2.1781	2.1781	2.1781	3.9554	3.3469	3.3469	3.9554	2.1781	2.1781
C4	2.5217	2.5217	2.5217		2.9537	1.5421	2.9537	1.5421	1.5421	2.9537	3.4748	3.4748	3.4748	1.0962	2.1781	2.1781	3.3469	3.9554	3.9554	3.3469	2.1781	2.1781	3.9554	3.3469	2.1781	2.1781
C5	1.5421	1.5421	2.9537	2.9537		3.5591	2.5166	2.5166	2.5166	2.5166	2.1709	2.1709	3.9451	3.9451	2.7656	3.4761	3.4761	2.7656	2.7656	3.4761	2.7656	3.4761	1.0974	1.0974	4.3044	4.3044
C6	2.9537	2.9537	1.5421	1.5421	3.5591		2.5166	2.5166	2.5166	2.5166	3.9451	3.9451	2.1709	2.1709	3.4761	2.7656	2.7656	3.4761	3.4761	2.7656	3.4761	2.7656	4.3044	4.3044	1.0974	1.0974
C7	1.5421	2.9537	1.5421	2.9537	2.5166	2.5166		3.5591	2.5166	2.5166	2.1709	3.9451	2.1709	3.9451	3.4761	2.7656	3.4761	2.7656	1.0974	1.0974	4.3044	4.3044	2.7656	3.4761	2.7656	3.4761
C8	2.9537	1.5421	2.9537	1.5421	2.5166	2.5166	3.5591		2.5166	2.5166	3.9451	2.1709	3.9451	2.1709	2.7656	3.4761	2.7656	3.4761	4.3044	4.3044	1.0974	1.0974	3.4761	2.7656	3.4761	2.7656
C9	1.5421	2.9537	2.9537	1.5421	2.5166	2.5166	2.5166	2.5166		3.5591	2.1709	3.9451	3.9451	2.1709	1.0974	1.0974	4.3044	4.3044	3.4761	2.7656	2.7656	3.4761	3.4761	2.7656	2.7656	3.4761
C10	2.9537	1.5421	1.5421	2.9537	2.5166	2.5166	2.5166	2.5166	3.5591		3.9451	2.1709	2.1709	3.9451	4.3044	4.3044	1.0974	1.0974	2.7656	3.4761	3.4761	2.7656	2.7656	3.4761	3.4761	2.7656
H11	1.0962	3.4748	3.4748	3.4748	2.1709	3.9451	2.1709	3.9451	2.1709	3.9451		4.3117	4.3117	4.3117	2.5001	2.5001	4.9889	4.1584	2.5001	2.5001	4.1584	4.9889	2.5001	2.5001	4.1584	4.9889
H12	3.4748	1.0962	3.4748	3.4748	2.1709	3.9451	3.9451	2.1709	3.9451	2.1709	4.3117		4.3117	4.3117	4.1584	4.9889	2.5001	2.5001	4.1584	4.9889	2.5001	2.5001	2.5001	2.5001	4.9889	4.1584
H13	3.4748	3.4748	1.0962	3.4748	3.9451	2.1709	2.1709	3.9451	3.9451	2.1709	4.3117	4.3117		4.3117	4.9889	4.1584	2.5001	2.5001	2.5001	2.5001	4.9889	4.1584	4.1584	4.9889	2.5001	2.5001
H14	3.4748	3.4748	3.4748	1.0962	3.9451	2.1709	3.9451	2.1709	2.1709	3.9451	4.3117	4.3117	4.3117		2.5001	2.5001	4.1584	4.9889	4.9889	4.1584	2.5001	2.5001	4.9889	4.1584	2.5001	2.5001
H15	2.1781	3.3469	3.9554	2.1781	2.7656	3.4761	3.4761	2.7656	1.0974	4.3044	2.5001	4.1584	4.9889	2.5001		1.7621	5.0244	5.0244	4.3228	3.7649	2.5608	3.7649	3.7649	2.5608	3.7649	4.3228
H16	2.1781	3.9554	3.3469	2.1781	3.4761	2.7656	2.7656	3.4761	1.0974	4.3044	2.5001	4.9889	4.1584	2.5001	1.7621		5.0244	5.0244	3.7649	2.5608	3.7649	4.3228	4.3228	3.7649	2.5608	3.7649
H17	3.9554	2.1781	2.1781	3.3469	3.4761	2.7656	3.4761	2.7656	4.3044	1.0974	4.9889	2.5001	2.5001	4.1584	5.0244	5.0244		1.7621	3.7649	4.3228	3.7649	2.5608	3.7649	4.3228	3.7649	2.5608
H18	3.3469	2.1781	2.1781	3.9554	2.7656	3.4761	2.7656	3.4761	4.3044	1.0974	4.1584	2.5001	2.5001	4.9889	5.0244	5.0244	1.7621		2.5608	3.7649	4.3228	3.7649	2.5608	3.7649	4.3228	3.7649
H19	2.1781	3.3469	2.1781	3.9554	2.7656	3.4761	1.0974	4.3044	3.4761	2.7656	2.5001	4.1584	2.5001	4.9889	4.3228	3.7649	3.7649	2.5608		1.7621	5.0244	5.0244	2.5608	3.7649	3.7649	4.3228
H20	2.1781	3.9554	2.1781	3.3469	3.4761	2.7656	1.0974	4.3044	2.7656	3.4761	2.5001	4.9889	2.5001	4.1584	3.7649	2.5608	4.3228	3.7649	1.7621		5.0244	5.0244	3.7649	4.3228	2.5608	3.7649
H21	3.3469	2.1781	3.9554	2.1781	2.7656	3.4761	4.3044	1.0974	2.7656	3.4761	4.1584	2.5001	4.9889	2.5001	2.5608	3.7649	3.7649	4.3228	5.0244	5.0244		1.7621	3.7649	2.5608	4.3228	3.7649
H22	3.9554	2.1781	3.3469	2.1781	3.4761	2.7656	4.3044	1.0974	3.4761	2.7656	4.9889	2.5001	4.1584	2.5001	3.7649	4.3228	2.5608	3.7649	5.0244	5.0244	1.7621		4.3228	3.7649	3.7649	2.5608
H23	2.1781	2.1781	3.3469	3.9554	1.0974	4.3044	2.7656	3.4761	3.4761	2.7656	2.5001	2.5001	4.1584	4.9889	3.7649	4.3228	3.7649	2.5608	2.5608	3.7649	3.7649	4.3228		1.7621	5.0244	5.0244
H24	2.1781	2.1781	3.9554	3.3469	1.0974	4.3044	3.4761	2.7656	2.7656	3.4761	2.5001	2.5001	4.9889	4.1584	2.5608	3.7649	4.3228	3.7649	3.7649	4.3228	2.5608	3.7649	1.7621		5.0244	5.0244
H25	3.3469	3.9554	2.1781	2.1781	4.3044	1.0974	2.7656	3.4761	2.7656	3.4761	4.1584	4.9889	2.5001	2.5001	3.7649	2.5608	3.7649	4.3228	3.7649	2.5608	4.3228	3.7649	5.0244	5.0244		1.7621
H26	3.9554	3.3469	2.1781	2.1781	4.3044	1.0974	3.4761	2.7656	3.4761	2.7656	4.9889	4.1584	2.5001	2.5001	4.3228	3.7649	2.5608	3.7649	4.3228	3.7649	3.7649	2.5608	5.0244	5.0244	1.7621

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.666	C1	C5	H23	110.078
C1	C5	H24	110.078	C1	C7	C3	109.666
C1	C7	H19	110.078	C1	C7	H20	110.078
C1	C9	C4	109.666	C1	C9	H15	110.078
C1	C9	H16	110.078	C2	C5	H23	110.078
C2	C5	H24	110.078	C2	C8	C4	109.666
C2	C8	H21	110.078	C2	C8	H22	110.078
C2	C10	C3	109.666	C2	C10	H17	110.078
C2	C10	H18	110.078	C3	C6	C4	109.666
C3	C6	H25	110.078	C3	C6	H26	110.078
C3	C7	H19	110.078	C3	C7	H20	110.078
C3	C10	H17	110.078	C3	C10	H18	110.078
C4	C6	H25	110.078	C4	C6	H26	110.078
C4	C8	H21	110.078	C4	C8	H22	110.078
C4	C9	H15	110.078	C4	C9	H16	110.078
C5	C1	C7	109.374	C5	C1	C9	109.374
C5	C1	H11	109.569	C5	C2	C8	109.374
C5	C2	C10	109.374	C5	C2	H12	109.569
C6	C3	C7	109.374	C6	C3	C10	109.374
C6	C3	H13	109.569	C6	C4	C8	109.374
C6	C4	C9	109.374	C6	C4	H14	109.569
C7	C1	C9	109.374	C7	C1	H11	109.569
C7	C3	C10	109.374	C7	C3	H13	109.569
C8	C2	C10	109.374	C8	C2	H12	109.569
C8	C4	C9	109.374	C8	C4	H14	109.569
C9	C1	H11	109.569	C9	C4	H14	109.569
C10	C2	H12	109.569	C10	C3	H13	109.569
H15	C9	H16	106.825	H17	C10	H18	106.825
H19	C7	H20	106.825	H21	C8	H22	106.825
H23	C5	H24	106.825	H25	C6	H26	106.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.016
2	C	0.016
3	C	0.016
4	C	0.016
5	C	-0.210
6	C	-0.210
7	C	-0.210
8	C	-0.210
9	C	-0.210
10	C	-0.210
11	H	0.053
12	H	0.053
13	H	0.053
14	H	0.053
15	H	0.082
16	H	0.082
17	H	0.082
18	H	0.082
19	H	0.082
20	H	0.082
21	H	0.082
22	H	0.082
23	H	0.082
24	H	0.082
25	H	0.082
26	H	0.082

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

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>	318.953
(<r²>)^1/2	17.859

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: G4

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: G4

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)