CCCBDB calculation results Page

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

Energy calculated at HF/CEP-31G

	hartrees
Energy at 0K	-64.044557
Energy at 298.15K	-64.066051
Nuclear repulsion energy	318.261816

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 HF/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	2924	0.00
2	A₁	3185	2871	0.00
3	A₁	1661	1497	0.00
4	A₁	1136	1024	0.00
5	A₁	791	713	0.00
6	A₂	1223	1103	0.00
7	E	3186	2872	0.00
7	E	3186	2872	0.00
8	E	1627	1466	0.00
8	E	1627	1466	0.00
9	E	1529	1378	0.00
9	E	1529	1378	0.00
10	E	1346	1214	0.00
10	E	1346	1214	0.00
11	E	982	885	0.00
11	E	982	885	0.00
12	E	427	385	0.00
12	E	427	385	0.00
13	T₁	3231	2913	0.00
13	T₁	3231	2913	0.00
13	T₁	3231	2913	0.00
14	T₁	1493	1346	0.00
14	T₁	1493	1346	0.00
14	T₁	1493	1346	0.00
15	T₁	1443	1301	0.00
15	T₁	1443	1301	0.00
15	T₁	1443	1301	0.00
16	T₁	1241	1119	0.00
16	T₁	1241	1119	0.00
16	T₁	1241	1119	0.00
17	T₁	1149	1036	0.00
17	T₁	1149	1036	0.00
17	T₁	1149	1036	0.00
18	T₁	972	876	0.00
18	T₁	972	876	0.00
18	T₁	972	876	0.00
19	T₁	327	295	0.00
19	T₁	327	295	0.00
19	T₁	327	295	0.00
20	T₂	3246	2926	185.02
20	T₂	3246	2926	185.02
20	T₂	3246	2926	185.02
21	T₂	3221	2903	272.69
21	T₂	3221	2903	272.69
21	T₂	3221	2903	272.69
22	T₂	3186	2872	52.79
22	T₂	3186	2872	52.79
22	T₂	3186	2872	52.79
23	T₂	1639	1478	10.80
23	T₂	1639	1478	10.80
23	T₂	1639	1478	10.80
24	T₂	1525	1374	0.55
24	T₂	1525	1374	0.55
24	T₂	1525	1374	0.55
25	T₂	1478	1333	0.74
25	T₂	1478	1333	0.74
25	T₂	1478	1333	0.74
26	T₂	1219	1099	6.31
26	T₂	1219	1099	6.31
26	T₂	1219	1099	6.31
27	T₂	1059	954	1.97
27	T₂	1059	954	1.97
27	T₂	1059	954	1.97
28	T₂	850	766	1.53
28	T₂	850	766	1.53
28	T₂	850	766	1.53
29	T₂	693	624	0.04
29	T₂	693	624	0.04
29	T₂	693	624	0.04
30	T₂	467	421	0.02
30	T₂	467	421	0.02
30	T₂	467	421	0.02

Unscaled Zero Point Vibrational Energy (zpe) 57373.6 cm^-1
Scaled (by 0.9014) Zero Point Vibrational Energy (zpe) 51716.6 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 HF/CEP-31G

A	B	C
0.05541	0.05541	0.05541

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

Geometric Data calculated at HF/CEP-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.897	0.897	0.897
C2	-0.897	-0.897	0.897
C3	-0.897	0.897	-0.897
C4	0.897	-0.897	-0.897
C5	0.000	0.000	1.791
C6	0.000	0.000	-1.791
C7	0.000	1.791	0.000
C8	0.000	-1.791	0.000
C9	1.791	0.000	0.000
C10	-1.791	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	2.440	-0.620	0.620
H16	2.440	0.620	-0.620
H17	-2.440	-0.620	-0.620
H18	-2.440	0.620	0.620
H19	-0.620	2.440	0.620
H20	0.620	2.440	-0.620
H21	0.620	-2.440	0.620
H22	-0.620	-2.440	-0.620
H23	-0.620	0.620	2.440
H24	0.620	-0.620	2.440
H25	0.620	0.620	-2.440
H26	-0.620	-0.620	-2.440

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		2.5384	2.5384	2.5384	1.5520	2.9727	1.5520	2.9727	1.5520	2.9727	1.0897	3.4854	3.4854	3.4854	2.1818	2.1818	3.9683	3.3604	2.1818	2.1818	3.3604	3.9683	2.1818	2.1818	3.3604	3.9683
C2	2.5384		2.5384	2.5384	1.5520	2.9727	2.9727	1.5520	2.9727	1.5520	3.4854	1.0897	3.4854	3.4854	3.3604	3.9683	2.1818	2.1818	3.3604	3.9683	2.1818	2.1818	2.1818	2.1818	3.9683	3.3604
C3	2.5384	2.5384		2.5384	2.9727	1.5520	1.5520	2.9727	2.9727	1.5520	3.4854	3.4854	1.0897	3.4854	3.9683	3.3604	2.1818	2.1818	2.1818	2.1818	3.9683	3.3604	3.3604	3.9683	2.1818	2.1818
C4	2.5384	2.5384	2.5384		2.9727	1.5520	2.9727	1.5520	1.5520	2.9727	3.4854	3.4854	3.4854	1.0897	2.1818	2.1818	3.3604	3.9683	3.9683	3.3604	2.1818	2.1818	3.9683	3.3604	2.1818	2.1818
C5	1.5520	1.5520	2.9727	2.9727		3.5813	2.5324	2.5324	2.5324	2.5324	2.1751	2.1751	3.9580	3.9580	2.7764	3.4860	3.4860	2.7764	2.7764	3.4860	2.7764	3.4860	1.0916	1.0916	4.3208	4.3208
C6	2.9727	2.9727	1.5520	1.5520	3.5813		2.5324	2.5324	2.5324	2.5324	3.9580	3.9580	2.1751	2.1751	3.4860	2.7764	2.7764	3.4860	3.4860	2.7764	3.4860	2.7764	4.3208	4.3208	1.0916	1.0916
C7	1.5520	2.9727	1.5520	2.9727	2.5324	2.5324		3.5813	2.5324	2.5324	2.1751	3.9580	2.1751	3.9580	3.4860	2.7764	3.4860	2.7764	1.0916	1.0916	4.3208	4.3208	2.7764	3.4860	2.7764	3.4860
C8	2.9727	1.5520	2.9727	1.5520	2.5324	2.5324	3.5813		2.5324	2.5324	3.9580	2.1751	3.9580	2.1751	2.7764	3.4860	2.7764	3.4860	4.3208	4.3208	1.0916	1.0916	3.4860	2.7764	3.4860	2.7764
C9	1.5520	2.9727	2.9727	1.5520	2.5324	2.5324	2.5324	2.5324		3.5813	2.1751	3.9580	3.9580	2.1751	1.0916	1.0916	4.3208	4.3208	3.4860	2.7764	2.7764	3.4860	3.4860	2.7764	2.7764	3.4860
C10	2.9727	1.5520	1.5520	2.9727	2.5324	2.5324	2.5324	2.5324	3.5813		3.9580	2.1751	2.1751	3.9580	4.3208	4.3208	1.0916	1.0916	2.7764	3.4860	3.4860	2.7764	2.7764	3.4860	3.4860	2.7764
H11	1.0897	3.4854	3.4854	3.4854	2.1751	3.9580	2.1751	3.9580	2.1751	3.9580		4.3179	4.3179	4.3179	2.5031	2.5031	4.9954	4.1686	2.5031	2.5031	4.1686	4.9954	2.5031	2.5031	4.1686	4.9954
H12	3.4854	1.0897	3.4854	3.4854	2.1751	3.9580	3.9580	2.1751	3.9580	2.1751	4.3179		4.3179	4.3179	4.1686	4.9954	2.5031	2.5031	4.1686	4.9954	2.5031	2.5031	2.5031	2.5031	4.9954	4.1686
H13	3.4854	3.4854	1.0897	3.4854	3.9580	2.1751	2.1751	3.9580	3.9580	2.1751	4.3179	4.3179		4.3179	4.9954	4.1686	2.5031	2.5031	2.5031	2.5031	4.9954	4.1686	4.1686	4.9954	2.5031	2.5031
H14	3.4854	3.4854	3.4854	1.0897	3.9580	2.1751	3.9580	2.1751	2.1751	3.9580	4.3179	4.3179	4.3179		2.5031	2.5031	4.1686	4.9954	4.9954	4.1686	2.5031	2.5031	4.9954	4.1686	2.5031	2.5031
H15	2.1818	3.3604	3.9683	2.1818	2.7764	3.4860	3.4860	2.7764	1.0916	4.3208	2.5031	4.1686	4.9954	2.5031		1.7549	5.0354	5.0354	4.3282	3.7706	2.5733	3.7706	3.7706	2.5733	3.7706	4.3282
H16	2.1818	3.9683	3.3604	2.1818	3.4860	2.7764	2.7764	3.4860	1.0916	4.3208	2.5031	4.9954	4.1686	2.5031	1.7549		5.0354	5.0354	3.7706	2.5733	3.7706	4.3282	4.3282	3.7706	2.5733	3.7706
H17	3.9683	2.1818	2.1818	3.3604	3.4860	2.7764	3.4860	2.7764	4.3208	1.0916	4.9954	2.5031	2.5031	4.1686	5.0354	5.0354		1.7549	3.7706	4.3282	3.7706	2.5733	3.7706	4.3282	3.7706	2.5733
H18	3.3604	2.1818	2.1818	3.9683	2.7764	3.4860	2.7764	3.4860	4.3208	1.0916	4.1686	2.5031	2.5031	4.9954	5.0354	5.0354	1.7549		2.5733	3.7706	4.3282	3.7706	2.5733	3.7706	4.3282	3.7706
H19	2.1818	3.3604	2.1818	3.9683	2.7764	3.4860	1.0916	4.3208	3.4860	2.7764	2.5031	4.1686	2.5031	4.9954	4.3282	3.7706	3.7706	2.5733		1.7549	5.0354	5.0354	2.5733	3.7706	3.7706	4.3282
H20	2.1818	3.9683	2.1818	3.3604	3.4860	2.7764	1.0916	4.3208	2.7764	3.4860	2.5031	4.9954	2.5031	4.1686	3.7706	2.5733	4.3282	3.7706	1.7549		5.0354	5.0354	3.7706	4.3282	2.5733	3.7706
H21	3.3604	2.1818	3.9683	2.1818	2.7764	3.4860	4.3208	1.0916	2.7764	3.4860	4.1686	2.5031	4.9954	2.5031	2.5733	3.7706	3.7706	4.3282	5.0354	5.0354		1.7549	3.7706	2.5733	4.3282	3.7706
H22	3.9683	2.1818	3.3604	2.1818	3.4860	2.7764	4.3208	1.0916	3.4860	2.7764	4.9954	2.5031	4.1686	2.5031	3.7706	4.3282	2.5733	3.7706	5.0354	5.0354	1.7549		4.3282	3.7706	3.7706	2.5733
H23	2.1818	2.1818	3.3604	3.9683	1.0916	4.3208	2.7764	3.4860	3.4860	2.7764	2.5031	2.5031	4.1686	4.9954	3.7706	4.3282	3.7706	2.5733	2.5733	3.7706	3.7706	4.3282		1.7549	5.0354	5.0354
H24	2.1818	2.1818	3.9683	3.3604	1.0916	4.3208	3.4860	2.7764	2.7764	3.4860	2.5031	2.5031	4.9954	4.1686	2.5733	3.7706	4.3282	3.7706	3.7706	4.3282	2.5733	3.7706	1.7549		5.0354	5.0354
H25	3.3604	3.9683	2.1818	2.1818	4.3208	1.0916	2.7764	3.4860	2.7764	3.4860	4.1686	4.9954	2.5031	2.5031	3.7706	2.5733	3.7706	4.3282	3.7706	2.5733	4.3282	3.7706	5.0354	5.0354		1.7549
H26	3.9683	3.3604	2.1818	2.1818	4.3208	1.0916	3.4860	2.7764	3.4860	2.7764	4.9954	4.1686	2.5031	2.5031	4.3282	3.7706	2.5733	3.7706	4.3282	3.7706	3.7706	2.5733	5.0354	5.0354	1.7549

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.728	C1	C5	H23	110.022
C1	C5	H24	110.022	C1	C7	C3	109.728
C1	C7	H19	110.022	C1	C7	H20	110.022
C1	C9	C4	109.728	C1	C9	H15	110.022
C1	C9	H16	110.022	C2	C5	H23	110.022
C2	C5	H24	110.022	C2	C8	C4	109.728
C2	C8	H21	110.022	C2	C8	H22	110.022
C2	C10	C3	109.728	C2	C10	H17	110.022
C2	C10	H18	110.022	C3	C6	C4	109.728
C3	C6	H25	110.022	C3	C6	H26	110.022
C3	C7	H19	110.022	C3	C7	H20	110.022
C3	C10	H17	110.022	C3	C10	H18	110.022
C4	C6	H25	110.022	C4	C6	H26	110.022
C4	C8	H21	110.022	C4	C8	H22	110.022
C4	C9	H15	110.022	C4	C9	H16	110.022
C5	C1	C7	109.343	C5	C1	C9	109.343
C5	C1	H11	109.600	C5	C2	C8	109.343
C5	C2	C10	109.343	C5	C2	H12	109.600
C6	C3	C7	109.343	C6	C3	C10	109.343
C6	C3	H13	109.600	C6	C4	C8	109.343
C6	C4	C9	109.343	C6	C4	H14	109.600
C7	C1	C9	109.343	C7	C1	H11	109.600
C7	C3	C10	109.343	C7	C3	H13	109.600
C8	C2	C10	109.343	C8	C2	H12	109.600
C8	C4	C9	109.343	C8	C4	H14	109.600
C9	C1	H11	109.600	C9	C4	H14	109.600
C10	C2	H12	109.600	C10	C3	H13	109.600
H15	C9	H16	106.989	H17	C10	H18	106.989
H19	C7	H20	106.989	H21	C8	H22	106.989
H23	C5	H24	106.989	H25	C6	H26	106.989

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-31G Charges (e)

Number	Element	Mulliken
1	C	-0.057
2	C	-0.057
3	C	-0.057
4	C	-0.057
5	C	-0.286
6	C	-0.286
7	C	-0.286
8	C	-0.286
9	C	-0.286
10	C	-0.286
11	H	0.144
12	H	0.144
13	H	0.144
14	H	0.144
15	H	0.114
16	H	0.114
17	H	0.114
18	H	0.114
19	H	0.114
20	H	0.114
21	H	0.114
22	H	0.114
23	H	0.114
24	H	0.114
25	H	0.114
26	H	0.114

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	-64.319	0.000	0.000
y	0.000	-64.319	0.000
z	0.000	0.000	-64.319

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	13.175	0.000	0.000
y	0.000	13.175	0.000
z	0.000	0.000	13.175

<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: HF/CEP-31G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)