CCCBDB calculation results Page

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

Energy calculated at HF/aug-cc-pVTZ

	hartrees
Energy at 0K	-388.149070
Energy at 298.15K	-388.170685
Nuclear repulsion energy	599.269806

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3181	2896	0.00
2	A₁	3137	2856	0.00
3	A₁	1645	1498	0.00
4	A₁	1142	1040	0.00
5	A₁	796	725	0.00
6	A₂	1213	1105	0.00
7	E	3140	2859	0.00
7	E	3140	2859	0.00
8	E	1608	1464	0.00
8	E	1608	1464	0.00
9	E	1527	1390	0.00
9	E	1527	1390	0.00
10	E	1337	1217	0.00
10	E	1337	1217	0.00
11	E	967	880	0.00
11	E	967	880	0.00
12	E	432	394	0.00
12	E	432	394	0.00
13	T₁	3167	2883	0.00
13	T₁	3167	2883	0.00
13	T₁	3167	2883	0.00
14	T₁	1471	1339	0.00
14	T₁	1471	1339	0.00
14	T₁	1471	1339	0.00
15	T₁	1432	1304	0.00
15	T₁	1432	1304	0.00
15	T₁	1432	1304	0.00
16	T₁	1224	1114	0.00
16	T₁	1224	1114	0.00
16	T₁	1224	1114	0.00
17	T₁	1123	1022	0.00
17	T₁	1123	1022	0.00
17	T₁	1123	1022	0.00
18	T₁	970	883	0.00
18	T₁	970	883	0.00
18	T₁	970	883	0.00
19	T₁	339	308	0.00
19	T₁	339	308	0.00
19	T₁	339	308	0.00
20	T₂	3178	2893	161.11
20	T₂	3178	2893	161.11
20	T₂	3178	2893	161.11
21	T₂	3164	2881	165.02
21	T₂	3164	2881	165.02
21	T₂	3164	2881	165.02
22	T₂	3138	2857	16.75
22	T₂	3138	2857	16.75
22	T₂	3138	2857	16.75
23	T₂	1622	1477	7.26
23	T₂	1622	1477	7.26
23	T₂	1622	1477	7.26
24	T₂	1512	1376	0.08
24	T₂	1512	1376	0.08
24	T₂	1512	1376	0.08
25	T₂	1469	1338	0.22
25	T₂	1469	1338	0.22
25	T₂	1469	1338	0.22
26	T₂	1209	1101	3.61
26	T₂	1209	1101	3.61
26	T₂	1209	1101	3.61
27	T₂	1041	948	0.72
27	T₂	1041	948	0.72
27	T₂	1041	948	0.72
28	T₂	848	772	0.36
28	T₂	848	772	0.36
28	T₂	848	772	0.36
29	T₂	694	632	0.02
29	T₂	694	632	0.02
29	T₂	694	632	0.02
30	T₂	477	434	0.03
30	T₂	477	434	0.03
30	T₂	477	434	0.03

Unscaled Zero Point Vibrational Energy (zpe) 56682.5 cm^-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 51603.7 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 HF/aug-cc-pVTZ

A	B	C
0.05663	0.05663	0.05663

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

Geometric Data calculated at HF/aug-cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.887	0.887	0.887
C2	-0.887	-0.887	0.887
C3	-0.887	0.887	-0.887
C4	0.887	-0.887	-0.887
C5	0.000	0.000	1.770
C6	0.000	0.000	-1.770
C7	0.000	1.770	0.000
C8	0.000	-1.770	0.000
C9	1.770	0.000	0.000
C10	-1.770	0.000	0.000
H11	1.514	1.514	1.514
H12	-1.514	-1.514	1.514
H13	-1.514	1.514	-1.514
H14	1.514	-1.514	-1.514
H15	2.417	-0.617	0.617
H16	2.417	0.617	-0.617
H17	-2.417	-0.617	-0.617
H18	-2.417	0.617	0.617
H19	-0.617	2.417	0.617
H20	0.617	2.417	-0.617
H21	0.617	-2.417	0.617
H22	-0.617	-2.417	-0.617
H23	-0.617	0.617	2.417
H24	0.617	-0.617	2.417
H25	0.617	0.617	-2.417
H26	-0.617	-0.617	-2.417

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		2.5091	2.5091	2.5091	1.5342	2.9385	1.5342	2.9385	1.5342	2.9385	1.0852	3.4525	3.4525	3.4525	2.1624	2.1624	3.9297	3.3264	2.1624	2.1624	3.3264	3.9297	2.1624	2.1624	3.3264	3.9297
C2	2.5091		2.5091	2.5091	1.5342	2.9385	2.9385	1.5342	2.9385	1.5342	3.4525	1.0852	3.4525	3.4525	3.3264	3.9297	2.1624	2.1624	3.3264	3.9297	2.1624	2.1624	2.1624	2.1624	3.9297	3.3264
C3	2.5091	2.5091		2.5091	2.9385	1.5342	1.5342	2.9385	2.9385	1.5342	3.4525	3.4525	1.0852	3.4525	3.9297	3.3264	2.1624	2.1624	2.1624	2.1624	3.9297	3.3264	3.3264	3.9297	2.1624	2.1624
C4	2.5091	2.5091	2.5091		2.9385	1.5342	2.9385	1.5342	1.5342	2.9385	3.4525	3.4525	3.4525	1.0852	2.1624	2.1624	3.3264	3.9297	3.9297	3.3264	2.1624	2.1624	3.9297	3.3264	2.1624	2.1624
C5	1.5342	1.5342	2.9385	2.9385		3.5402	2.5033	2.5033	2.5033	2.5033	2.1560	2.1560	3.9199	3.9199	2.7484	3.4527	3.4527	2.7484	2.7484	3.4527	2.7484	3.4527	1.0861	1.0861	4.2773	4.2773
C6	2.9385	2.9385	1.5342	1.5342	3.5402		2.5033	2.5033	2.5033	2.5033	3.9199	3.9199	2.1560	2.1560	3.4527	2.7484	2.7484	3.4527	3.4527	2.7484	3.4527	2.7484	4.2773	4.2773	1.0861	1.0861
C7	1.5342	2.9385	1.5342	2.9385	2.5033	2.5033		3.5402	2.5033	2.5033	2.1560	3.9199	2.1560	3.9199	3.4527	2.7484	3.4527	2.7484	1.0861	1.0861	4.2773	4.2773	2.7484	3.4527	2.7484	3.4527
C8	2.9385	1.5342	2.9385	1.5342	2.5033	2.5033	3.5402		2.5033	2.5033	3.9199	2.1560	3.9199	2.1560	2.7484	3.4527	2.7484	3.4527	4.2773	4.2773	1.0861	1.0861	3.4527	2.7484	3.4527	2.7484
C9	1.5342	2.9385	2.9385	1.5342	2.5033	2.5033	2.5033	2.5033		3.5402	2.1560	3.9199	3.9199	2.1560	1.0861	1.0861	4.2773	4.2773	3.4527	2.7484	2.7484	3.4527	3.4527	2.7484	2.7484	3.4527
C10	2.9385	1.5342	1.5342	2.9385	2.5033	2.5033	2.5033	2.5033	3.5402		3.9199	2.1560	2.1560	3.9199	4.2773	4.2773	1.0861	1.0861	2.7484	3.4527	3.4527	2.7484	2.7484	3.4527	3.4527	2.7484
H11	1.0852	3.4525	3.4525	3.4525	2.1560	3.9199	2.1560	3.9199	2.1560	3.9199		4.2813	4.2813	4.2813	2.4819	2.4819	4.9528	4.1305	2.4819	2.4819	4.1305	4.9528	2.4819	2.4819	4.1305	4.9528
H12	3.4525	1.0852	3.4525	3.4525	2.1560	3.9199	3.9199	2.1560	3.9199	2.1560	4.2813		4.2813	4.2813	4.1305	4.9528	2.4819	2.4819	4.1305	4.9528	2.4819	2.4819	2.4819	2.4819	4.9528	4.1305
H13	3.4525	3.4525	1.0852	3.4525	3.9199	2.1560	2.1560	3.9199	3.9199	2.1560	4.2813	4.2813		4.2813	4.9528	4.1305	2.4819	2.4819	2.4819	2.4819	4.9528	4.1305	4.1305	4.9528	2.4819	2.4819
H14	3.4525	3.4525	3.4525	1.0852	3.9199	2.1560	3.9199	2.1560	2.1560	3.9199	4.2813	4.2813	4.2813		2.4819	2.4819	4.1305	4.9528	4.9528	4.1305	2.4819	2.4819	4.9528	4.1305	2.4819	2.4819
H15	2.1624	3.3264	3.9297	2.1624	2.7484	3.4527	3.4527	2.7484	1.0861	4.2773	2.4819	4.1305	4.9528	2.4819		1.7446	4.9894	4.9894	4.2908	3.7375	2.5462	3.7375	3.7375	2.5462	3.7375	4.2908
H16	2.1624	3.9297	3.3264	2.1624	3.4527	2.7484	2.7484	3.4527	1.0861	4.2773	2.4819	4.9528	4.1305	2.4819	1.7446		4.9894	4.9894	3.7375	2.5462	3.7375	4.2908	4.2908	3.7375	2.5462	3.7375
H17	3.9297	2.1624	2.1624	3.3264	3.4527	2.7484	3.4527	2.7484	4.2773	1.0861	4.9528	2.4819	2.4819	4.1305	4.9894	4.9894		1.7446	3.7375	4.2908	3.7375	2.5462	3.7375	4.2908	3.7375	2.5462
H18	3.3264	2.1624	2.1624	3.9297	2.7484	3.4527	2.7484	3.4527	4.2773	1.0861	4.1305	2.4819	2.4819	4.9528	4.9894	4.9894	1.7446		2.5462	3.7375	4.2908	3.7375	2.5462	3.7375	4.2908	3.7375
H19	2.1624	3.3264	2.1624	3.9297	2.7484	3.4527	1.0861	4.2773	3.4527	2.7484	2.4819	4.1305	2.4819	4.9528	4.2908	3.7375	3.7375	2.5462		1.7446	4.9894	4.9894	2.5462	3.7375	3.7375	4.2908
H20	2.1624	3.9297	2.1624	3.3264	3.4527	2.7484	1.0861	4.2773	2.7484	3.4527	2.4819	4.9528	2.4819	4.1305	3.7375	2.5462	4.2908	3.7375	1.7446		4.9894	4.9894	3.7375	4.2908	2.5462	3.7375
H21	3.3264	2.1624	3.9297	2.1624	2.7484	3.4527	4.2773	1.0861	2.7484	3.4527	4.1305	2.4819	4.9528	2.4819	2.5462	3.7375	3.7375	4.2908	4.9894	4.9894		1.7446	3.7375	2.5462	4.2908	3.7375
H22	3.9297	2.1624	3.3264	2.1624	3.4527	2.7484	4.2773	1.0861	3.4527	2.7484	4.9528	2.4819	4.1305	2.4819	3.7375	4.2908	2.5462	3.7375	4.9894	4.9894	1.7446		4.2908	3.7375	3.7375	2.5462
H23	2.1624	2.1624	3.3264	3.9297	1.0861	4.2773	2.7484	3.4527	3.4527	2.7484	2.4819	2.4819	4.1305	4.9528	3.7375	4.2908	3.7375	2.5462	2.5462	3.7375	3.7375	4.2908		1.7446	4.9894	4.9894
H24	2.1624	2.1624	3.9297	3.3264	1.0861	4.2773	3.4527	2.7484	2.7484	3.4527	2.4819	2.4819	4.9528	4.1305	2.5462	3.7375	4.2908	3.7375	3.7375	4.2908	2.5462	3.7375	1.7446		4.9894	4.9894
H25	3.3264	3.9297	2.1624	2.1624	4.2773	1.0861	2.7484	3.4527	2.7484	3.4527	4.1305	4.9528	2.4819	2.4819	3.7375	2.5462	3.7375	4.2908	3.7375	2.5462	4.2908	3.7375	4.9894	4.9894		1.7446
H26	3.9297	3.3264	2.1624	2.1624	4.2773	1.0861	3.4527	2.7484	3.4527	2.7484	4.9528	4.1305	2.4819	2.4819	4.2908	3.7375	2.5462	3.7375	4.2908	3.7375	3.7375	2.5462	4.9894	4.9894	1.7446

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.722	C1	C5	H23	110.055
C1	C5	H24	110.055	C1	C7	C3	109.722
C1	C7	H19	110.055	C1	C7	H20	110.055
C1	C9	C4	109.722	C1	C9	H15	110.055
C1	C9	H16	110.055	C2	C5	H23	110.055
C2	C5	H24	110.055	C2	C8	C4	109.722
C2	C8	H21	110.055	C2	C8	H22	110.055
C2	C10	C3	109.722	C2	C10	H17	110.055
C2	C10	H18	110.055	C3	C6	C4	109.722
C3	C6	H25	110.055	C3	C6	H26	110.055
C3	C7	H19	110.055	C3	C7	H20	110.055
C3	C10	H17	110.055	C3	C10	H18	110.055
C4	C6	H25	110.055	C4	C6	H26	110.055
C4	C8	H21	110.055	C4	C8	H22	110.055
C4	C9	H15	110.055	C4	C9	H16	110.055
C5	C1	C7	109.345	C5	C1	C9	109.345
C5	C1	H11	109.597	C5	C2	C8	109.345
C5	C2	C10	109.345	C5	C2	H12	109.597
C6	C3	C7	109.345	C6	C3	C10	109.345
C6	C3	H13	109.597	C6	C4	C8	109.345
C6	C4	C9	109.345	C6	C4	H14	109.597
C7	C1	C9	109.345	C7	C1	H11	109.597
C7	C3	C10	109.345	C7	C3	H13	109.597
C8	C2	C10	109.345	C8	C2	H12	109.597
C8	C4	C9	109.345	C8	C4	H14	109.597
C9	C1	H11	109.597	C9	C4	H14	109.597
C10	C2	H12	109.597	C10	C3	H13	109.597
H15	C9	H16	106.859	H17	C10	H18	106.859
H19	C7	H20	106.859	H21	C8	H22	106.859
H23	C5	H24	106.859	H25	C6	H26	106.859

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.049
2	C	0.049
3	C	0.049
4	C	0.049
5	C	-0.829
6	C	-0.829
7	C	-0.829
8	C	-0.829
9	C	-0.829
10	C	-0.829
11	H	0.501
12	H	0.501
13	H	0.501
14	H	0.501
15	H	0.231
16	H	0.231
17	H	0.231
18	H	0.231
19	H	0.231
20	H	0.231
21	H	0.231
22	H	0.231
23	H	0.231
24	H	0.231
25	H	0.231
26	H	0.231

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	-64.089	0.000	0.000
y	0.000	-64.089	0.000
z	0.000	0.000	-64.089

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	14.783	0.000	0.000
y	0.000	14.783	0.000
z	0.000	0.000	14.783

<r²> (average value of r²) Å²

<r²>	316.232
(<r²>)^1/2	17.783

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)