CCCBDB calculation results Page

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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-383.515359
Energy at 298.15K	-383.536707
Nuclear repulsion energy	594.876111

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3653	2983	0.00
2	A₁	3607	2945	0.00
3	A₁	1847	1508	0.00
4	A₁	1203	982	0.00
5	A₁	882	721	0.00
6	A₂	1355	1107	0.00
7	E	3606	2944	0.00
7	E	3606	2944	0.00
8	E	1828	1492	0.00
8	E	1828	1492	0.00
9	E	1703	1390	0.00
9	E	1703	1390	0.00
10	E	1454	1187	0.00
10	E	1454	1187	0.00
11	E	1105	902	0.00
11	E	1105	902	0.00
12	E	460	375	0.00
12	E	460	375	0.00
13	T₁	3723	3040	0.00
13	T₁	3723	3040	0.00
13	T₁	3723	3040	0.00
14	T₁	1642	1341	0.00
14	T₁	1642	1341	0.00
14	T₁	1642	1341	0.00
15	T₁	1606	1311	0.00
15	T₁	1606	1311	0.00
15	T₁	1606	1311	0.00
16	T₁	1357	1108	0.00
16	T₁	1357	1108	0.00
16	T₁	1357	1108	0.00
17	T₁	1270	1037	0.00
17	T₁	1270	1037	0.00
17	T₁	1270	1037	0.00
18	T₁	1067	871	0.00
18	T₁	1067	871	0.00
18	T₁	1067	871	0.00
19	T₁	349	285	0.00
19	T₁	349	285	0.00
19	T₁	349	285	0.00
20	T₂	3727	3043	7.06
20	T₂	3727	3043	7.06
20	T₂	3727	3043	7.06
21	T₂	3648	2978	11.23
21	T₂	3648	2978	11.23
21	T₂	3648	2978	11.23
22	T₂	3606	2944	8.89
22	T₂	3606	2944	8.89
22	T₂	3606	2944	8.89
23	T₂	1835	1498	0.28
23	T₂	1835	1498	0.28
23	T₂	1835	1498	0.28
24	T₂	1693	1382	4.72
24	T₂	1693	1382	4.72
24	T₂	1693	1382	4.72
25	T₂	1651	1348	8.13
25	T₂	1651	1348	8.13
25	T₂	1651	1348	8.13
26	T₂	1317	1076	3.22
26	T₂	1317	1076	3.22
26	T₂	1317	1076	3.22
27	T₂	1154	942	1.29
27	T₂	1154	942	1.29
27	T₂	1154	942	1.29
28	T₂	952	778	0.05
28	T₂	952	778	0.05
28	T₂	952	778	0.05
29	T₂	753	615	0.00
29	T₂	753	615	0.00
29	T₂	753	615	0.00
30	T₂	485	396	0.00
30	T₂	485	396	0.00
30	T₂	485	396	0.00

Unscaled Zero Point Vibrational Energy (zpe) 64176.8 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 52400.4 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/STO-3G

A	B	C
0.05575	0.05575	0.05575

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

Geometric Data calculated at HF/STO-3G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.894	0.894	0.894
C2	-0.894	-0.894	0.894
C3	-0.894	0.894	-0.894
C4	0.894	-0.894	-0.894
C5	0.000	0.000	1.786
C6	0.000	0.000	-1.786
C7	0.000	1.786	0.000
C8	0.000	-1.786	0.000
C9	1.786	0.000	0.000
C10	-1.786	0.000	0.000
H11	1.523	1.523	1.523
H12	-1.523	-1.523	1.523
H13	-1.523	1.523	-1.523
H14	1.523	-1.523	-1.523
H15	2.428	-0.621	0.621
H16	2.428	0.621	-0.621
H17	-2.428	-0.621	-0.621
H18	-2.428	0.621	0.621
H19	-0.621	2.428	0.621
H20	0.621	2.428	-0.621
H21	0.621	-2.428	0.621
H22	-0.621	-2.428	-0.621
H23	-0.621	0.621	2.428
H24	0.621	-0.621	2.428
H25	0.621	0.621	-2.428
H26	-0.621	-0.621	-2.428

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		2.5286	2.5286	2.5286	1.5475	2.9637	1.5475	2.9637	1.5475	2.9637	1.0895	3.4756	3.4756	3.4756	2.1734	2.1734	3.9532	3.3449	2.1734	2.1734	3.3449	3.9532	2.1734	2.1734	3.3449	3.9532
C2	2.5286		2.5286	2.5286	1.5475	2.9637	2.9637	1.5475	2.9637	1.5475	3.4756	1.0895	3.4756	3.4756	3.3449	3.9532	2.1734	2.1734	3.3449	3.9532	2.1734	2.1734	2.1734	2.1734	3.9532	3.3449
C3	2.5286	2.5286		2.5286	2.9637	1.5475	1.5475	2.9637	2.9637	1.5475	3.4756	3.4756	1.0895	3.4756	3.9532	3.3449	2.1734	2.1734	2.1734	2.1734	3.9532	3.3449	3.3449	3.9532	2.1734	2.1734
C4	2.5286	2.5286	2.5286		2.9637	1.5475	2.9637	1.5475	1.5475	2.9637	3.4756	3.4756	3.4756	1.0895	2.1734	2.1734	3.3449	3.9532	3.9532	3.3449	2.1734	2.1734	3.9532	3.3449	2.1734	2.1734
C5	1.5475	1.5475	2.9637	2.9637		3.5729	2.5264	2.5264	2.5264	2.5264	2.1699	2.1699	3.9486	3.9486	2.7643	3.4752	3.4752	2.7643	2.7643	3.4752	2.7643	3.4752	1.0876	1.0876	4.3053	4.3053
C6	2.9637	2.9637	1.5475	1.5475	3.5729		2.5264	2.5264	2.5264	2.5264	3.9486	3.9486	2.1699	2.1699	3.4752	2.7643	2.7643	3.4752	3.4752	2.7643	3.4752	2.7643	4.3053	4.3053	1.0876	1.0876
C7	1.5475	2.9637	1.5475	2.9637	2.5264	2.5264		3.5729	2.5264	2.5264	2.1699	3.9486	2.1699	3.9486	3.4752	2.7643	3.4752	2.7643	1.0876	1.0876	4.3053	4.3053	2.7643	3.4752	2.7643	3.4752
C8	2.9637	1.5475	2.9637	1.5475	2.5264	2.5264	3.5729		2.5264	2.5264	3.9486	2.1699	3.9486	2.1699	2.7643	3.4752	2.7643	3.4752	4.3053	4.3053	1.0876	1.0876	3.4752	2.7643	3.4752	2.7643
C9	1.5475	2.9637	2.9637	1.5475	2.5264	2.5264	2.5264	2.5264		3.5729	2.1699	3.9486	3.9486	2.1699	1.0876	1.0876	4.3053	4.3053	3.4752	2.7643	2.7643	3.4752	3.4752	2.7643	2.7643	3.4752
C10	2.9637	1.5475	1.5475	2.9637	2.5264	2.5264	2.5264	2.5264	3.5729		3.9486	2.1699	2.1699	3.9486	4.3053	4.3053	1.0876	1.0876	2.7643	3.4752	3.4752	2.7643	2.7643	3.4752	3.4752	2.7643
H11	1.0895	3.4756	3.4756	3.4756	2.1699	3.9486	2.1699	3.9486	2.1699	3.9486		4.3078	4.3078	4.3078	2.4959	2.4959	4.9805	4.1524	2.4959	2.4959	4.1524	4.9805	2.4959	2.4959	4.1524	4.9805
H12	3.4756	1.0895	3.4756	3.4756	2.1699	3.9486	3.9486	2.1699	3.9486	2.1699	4.3078		4.3078	4.3078	4.1524	4.9805	2.4959	2.4959	4.1524	4.9805	2.4959	2.4959	2.4959	2.4959	4.9805	4.1524
H13	3.4756	3.4756	1.0895	3.4756	3.9486	2.1699	2.1699	3.9486	3.9486	2.1699	4.3078	4.3078		4.3078	4.9805	4.1524	2.4959	2.4959	2.4959	2.4959	4.9805	4.1524	4.1524	4.9805	2.4959	2.4959
H14	3.4756	3.4756	3.4756	1.0895	3.9486	2.1699	3.9486	2.1699	2.1699	3.9486	4.3078	4.3078	4.3078		2.4959	2.4959	4.1524	4.9805	4.9805	4.1524	2.4959	2.4959	4.9805	4.1524	2.4959	2.4959
H15	2.1734	3.3449	3.9532	2.1734	2.7643	3.4752	3.4752	2.7643	1.0876	4.3053	2.4959	4.1524	4.9805	2.4959		1.7557	5.0131	5.0131	4.3122	3.7559	2.5565	3.7559	3.7559	2.5565	3.7559	4.3122
H16	2.1734	3.9532	3.3449	2.1734	3.4752	2.7643	2.7643	3.4752	1.0876	4.3053	2.4959	4.9805	4.1524	2.4959	1.7557		5.0131	5.0131	3.7559	2.5565	3.7559	4.3122	4.3122	3.7559	2.5565	3.7559
H17	3.9532	2.1734	2.1734	3.3449	3.4752	2.7643	3.4752	2.7643	4.3053	1.0876	4.9805	2.4959	2.4959	4.1524	5.0131	5.0131		1.7557	3.7559	4.3122	3.7559	2.5565	3.7559	4.3122	3.7559	2.5565
H18	3.3449	2.1734	2.1734	3.9532	2.7643	3.4752	2.7643	3.4752	4.3053	1.0876	4.1524	2.4959	2.4959	4.9805	5.0131	5.0131	1.7557		2.5565	3.7559	4.3122	3.7559	2.5565	3.7559	4.3122	3.7559
H19	2.1734	3.3449	2.1734	3.9532	2.7643	3.4752	1.0876	4.3053	3.4752	2.7643	2.4959	4.1524	2.4959	4.9805	4.3122	3.7559	3.7559	2.5565		1.7557	5.0131	5.0131	2.5565	3.7559	3.7559	4.3122
H20	2.1734	3.9532	2.1734	3.3449	3.4752	2.7643	1.0876	4.3053	2.7643	3.4752	2.4959	4.9805	2.4959	4.1524	3.7559	2.5565	4.3122	3.7559	1.7557		5.0131	5.0131	3.7559	4.3122	2.5565	3.7559
H21	3.3449	2.1734	3.9532	2.1734	2.7643	3.4752	4.3053	1.0876	2.7643	3.4752	4.1524	2.4959	4.9805	2.4959	2.5565	3.7559	3.7559	4.3122	5.0131	5.0131		1.7557	3.7559	2.5565	4.3122	3.7559
H22	3.9532	2.1734	3.3449	2.1734	3.4752	2.7643	4.3053	1.0876	3.4752	2.7643	4.9805	2.4959	4.1524	2.4959	3.7559	4.3122	2.5565	3.7559	5.0131	5.0131	1.7557		4.3122	3.7559	3.7559	2.5565
H23	2.1734	2.1734	3.3449	3.9532	1.0876	4.3053	2.7643	3.4752	3.4752	2.7643	2.4959	2.4959	4.1524	4.9805	3.7559	4.3122	3.7559	2.5565	2.5565	3.7559	3.7559	4.3122		1.7557	5.0131	5.0131
H24	2.1734	2.1734	3.9532	3.3449	1.0876	4.3053	3.4752	2.7643	2.7643	3.4752	2.4959	2.4959	4.9805	4.1524	2.5565	3.7559	4.3122	3.7559	3.7559	4.3122	2.5565	3.7559	1.7557		5.0131	5.0131
H25	3.3449	3.9532	2.1734	2.1734	4.3053	1.0876	2.7643	3.4752	2.7643	3.4752	4.1524	4.9805	2.4959	2.4959	3.7559	2.5565	3.7559	4.3122	3.7559	2.5565	4.3122	3.7559	5.0131	5.0131		1.7557
H26	3.9532	3.3449	2.1734	2.1734	4.3053	1.0876	3.4752	2.7643	3.4752	2.7643	4.9805	4.1524	2.4959	2.4959	4.3122	3.7559	2.5565	3.7559	4.3122	3.7559	3.7559	2.5565	5.0131	5.0131	1.7557

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.568	C1	C5	H23	109.902
C1	C5	H24	109.902	C1	C7	C3	109.568
C1	C7	H19	109.902	C1	C7	H20	109.902
C1	C9	C4	109.568	C1	C9	H15	109.902
C1	C9	H16	109.902	C2	C5	H23	109.902
C2	C5	H24	109.902	C2	C8	C4	109.568
C2	C8	H21	109.902	C2	C8	H22	109.902
C2	C10	C3	109.568	C2	C10	H17	109.902
C2	C10	H18	109.902	C3	C6	C4	109.568
C3	C6	H25	109.902	C3	C6	H26	109.902
C3	C7	H19	109.902	C3	C7	H20	109.902
C3	C10	H17	109.902	C3	C10	H18	109.902
C4	C6	H25	109.902	C4	C6	H26	109.902
C4	C8	H21	109.902	C4	C8	H22	109.902
C4	C9	H15	109.902	C4	C9	H16	109.902
C5	C1	C7	109.423	C5	C1	C9	109.423
C5	C1	H11	109.519	C5	C2	C8	109.423
C5	C2	C10	109.423	C5	C2	H12	109.519
C6	C3	C7	109.423	C6	C3	C10	109.423
C6	C3	H13	109.519	C6	C4	C8	109.423
C6	C4	C9	109.423	C6	C4	H14	109.519
C7	C1	C9	109.423	C7	C1	H11	109.519
C7	C3	C10	109.423	C7	C3	H13	109.519
C8	C2	C10	109.423	C8	C2	H12	109.519
C8	C4	C9	109.423	C8	C4	H14	109.519
C9	C1	H11	109.519	C9	C4	H14	109.519
C10	C2	H12	109.519	C10	C3	H13	109.519
H15	C9	H16	107.640	H17	C10	H18	107.640
H19	C7	H20	107.640	H21	C8	H22	107.640
H23	C5	H24	107.640	H25	C6	H26	107.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	-0.031
3	C	-0.031
4	C	-0.031
5	C	-0.108
6	C	-0.108
7	C	-0.108
8	C	-0.108
9	C	-0.108
10	C	-0.108
11	H	0.047
12	H	0.047
13	H	0.047
14	H	0.047
15	H	0.049
16	H	0.049
17	H	0.049
18	H	0.049
19	H	0.049
20	H	0.049
21	H	0.049
22	H	0.049
23	H	0.049
24	H	0.049
25	H	0.049
26	H	0.049

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	-60.440	0.000	0.000
y	0.000	-60.440	0.000
z	0.000	0.000	-60.440

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	7.576	0.000	0.000
y	0.000	7.576	0.000
z	0.000	0.000	7.576

<r²> (average value of r²) Å²

<r²>	318.036
(<r²>)^1/2	17.834

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: HF/STO-3G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/STO-3G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)