CCCBDB calculation results Page

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

Energy calculated at HF/daug-cc-pVTZ

	hartrees
Energy at 0K	-388.149181
Energy at 298.15K	-388.170729
HF Energy	-388.149181
Nuclear repulsion energy	599.403012

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/daug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3184	2880	0.00
2	A₁	3139	2840	0.00
3	A₁	1646	1489	0.00
4	A₁	1142	1033	0.00
5	A₁	797	721	0.00
6	A₂	1212	1096	0.00
7	E	3145	2845	0.00
7	E	3145	2845	0.00
8	E	1608	1455	0.00
8	E	1608	1455	0.00
9	E	1527	1381	0.00
9	E	1527	1381	0.00
10	E	1336	1209	0.00
10	E	1336	1209	0.00
11	E	967	875	0.00
11	E	967	875	0.00
12	E	432	391	0.00
12	E	432	391	0.00
13	T₁	3171	2868	0.00
13	T₁	3171	2868	0.00
13	T₁	3171	2868	0.00
14	T₁	1470	1330	0.00
14	T₁	1470	1330	0.00
14	T₁	1470	1330	0.00
15	T₁	1432	1295	0.00
15	T₁	1432	1295	0.00
15	T₁	1432	1295	0.00
16	T₁	1223	1106	0.00
16	T₁	1223	1106	0.00
16	T₁	1223	1106	0.00
17	T₁	1123	1015	0.00
17	T₁	1123	1015	0.00
17	T₁	1123	1015	0.00
18	T₁	968	876	0.00
18	T₁	968	876	0.00
18	T₁	968	876	0.00
19	T₁	337	305	0.00
19	T₁	337	305	0.00
19	T₁	337	305	0.00
20	T₂	3182	2879	158.30
20	T₂	3182	2879	158.30
20	T₂	3182	2879	158.30
21	T₂	3166	2864	174.59
21	T₂	3166	2864	174.59
21	T₂	3166	2864	174.59
22	T₂	3142	2842	10.12
22	T₂	3142	2842	10.12
22	T₂	3142	2842	10.12
23	T₂	1622	1467	7.26
23	T₂	1622	1467	7.26
23	T₂	1622	1467	7.26
24	T₂	1512	1367	0.08
24	T₂	1512	1367	0.08
24	T₂	1512	1367	0.08
25	T₂	1469	1329	0.23
25	T₂	1469	1329	0.23
25	T₂	1469	1329	0.23
26	T₂	1208	1093	3.65
26	T₂	1208	1093	3.65
26	T₂	1208	1093	3.65
27	T₂	1041	942	0.74
27	T₂	1041	942	0.74
27	T₂	1041	942	0.74
28	T₂	848	767	0.36
28	T₂	848	767	0.36
28	T₂	848	767	0.36
29	T₂	694	628	0.02
29	T₂	694	628	0.02
29	T₂	694	628	0.02
30	T₂	476	430	0.03
30	T₂	476	430	0.03
30	T₂	476	430	0.03

Unscaled Zero Point Vibrational Energy (zpe) 56699.0 cm^-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 51289.9 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/daug-cc-pVTZ

A	B	C
0.05666	0.05666	0.05666

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

Geometric Data calculated at HF/daug-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	1.513	1.513	1.513
H12	-1.513	-1.513	1.513
H13	-1.513	1.513	-1.513
H14	1.513	-1.513	-1.513
H15	2.418	-0.616	0.616
H16	2.418	0.616	-0.616
H17	-2.418	-0.616	-0.616
H18	-2.418	0.616	0.616
H19	-0.616	2.418	0.616
H20	0.616	2.418	-0.616
H21	0.616	-2.418	0.616
H22	-0.616	-2.418	-0.616
H23	-0.616	0.616	2.418
H24	0.616	-0.616	2.418
H25	0.616	0.616	-2.418
H26	-0.616	-0.616	-2.418

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		2.5085	2.5085	2.5085	1.5338	2.9378	1.5338	2.9378	1.5338	2.9378	1.0851	3.4518	3.4518	3.4518	2.1622	2.1622	3.9289	3.3265	2.1622	2.1622	3.3265	3.9289	2.1622	2.1622	3.3265	3.9289
C2	2.5085		2.5085	2.5085	1.5338	2.9378	2.9378	1.5338	2.9378	1.5338	3.4518	1.0851	3.4518	3.4518	3.3265	3.9289	2.1622	2.1622	3.3265	3.9289	2.1622	2.1622	2.1622	2.1622	3.9289	3.3265
C3	2.5085	2.5085		2.5085	2.9378	1.5338	1.5338	2.9378	2.9378	1.5338	3.4518	3.4518	1.0851	3.4518	3.9289	3.3265	2.1622	2.1622	2.1622	2.1622	3.9289	3.3265	3.3265	3.9289	2.1622	2.1622
C4	2.5085	2.5085	2.5085		2.9378	1.5338	2.9378	1.5338	1.5338	2.9378	3.4518	3.4518	3.4518	1.0851	2.1622	2.1622	3.3265	3.9289	3.9289	3.3265	2.1622	2.1622	3.9289	3.3265	2.1622	2.1622
C5	1.5338	1.5338	2.9378	2.9378		3.5394	2.5027	2.5027	2.5027	2.5027	2.1555	2.1555	3.9191	3.9191	2.7486	3.4519	3.4519	2.7486	2.7486	3.4519	2.7486	3.4519	1.0856	1.0856	4.2769	4.2769
C6	2.9378	2.9378	1.5338	1.5338	3.5394		2.5027	2.5027	2.5027	2.5027	3.9191	3.9191	2.1555	2.1555	3.4519	2.7486	2.7486	3.4519	3.4519	2.7486	3.4519	2.7486	4.2769	4.2769	1.0856	1.0856
C7	1.5338	2.9378	1.5338	2.9378	2.5027	2.5027		3.5394	2.5027	2.5027	2.1555	3.9191	2.1555	3.9191	3.4519	2.7486	3.4519	2.7486	1.0856	1.0856	4.2769	4.2769	2.7486	3.4519	2.7486	3.4519
C8	2.9378	1.5338	2.9378	1.5338	2.5027	2.5027	3.5394		2.5027	2.5027	3.9191	2.1555	3.9191	2.1555	2.7486	3.4519	2.7486	3.4519	4.2769	4.2769	1.0856	1.0856	3.4519	2.7486	3.4519	2.7486
C9	1.5338	2.9378	2.9378	1.5338	2.5027	2.5027	2.5027	2.5027		3.5394	2.1555	3.9191	3.9191	2.1555	1.0856	1.0856	4.2769	4.2769	3.4519	2.7486	2.7486	3.4519	3.4519	2.7486	2.7486	3.4519
C10	2.9378	1.5338	1.5338	2.9378	2.5027	2.5027	2.5027	2.5027	3.5394		3.9191	2.1555	2.1555	3.9191	4.2769	4.2769	1.0856	1.0856	2.7486	3.4519	3.4519	2.7486	2.7486	3.4519	3.4519	2.7486
H11	1.0851	3.4518	3.4518	3.4518	2.1555	3.9191	2.1555	3.9191	2.1555	3.9191		4.2804	4.2804	4.2804	2.4813	2.4813	4.9518	4.1307	2.4813	2.4813	4.1307	4.9518	2.4813	2.4813	4.1307	4.9518
H12	3.4518	1.0851	3.4518	3.4518	2.1555	3.9191	3.9191	2.1555	3.9191	2.1555	4.2804		4.2804	4.2804	4.1307	4.9518	2.4813	2.4813	4.1307	4.9518	2.4813	2.4813	2.4813	2.4813	4.9518	4.1307
H13	3.4518	3.4518	1.0851	3.4518	3.9191	2.1555	2.1555	3.9191	3.9191	2.1555	4.2804	4.2804		4.2804	4.9518	4.1307	2.4813	2.4813	2.4813	2.4813	4.9518	4.1307	4.1307	4.9518	2.4813	2.4813
H14	3.4518	3.4518	3.4518	1.0851	3.9191	2.1555	3.9191	2.1555	2.1555	3.9191	4.2804	4.2804	4.2804		2.4813	2.4813	4.1307	4.9518	4.9518	4.1307	2.4813	2.4813	4.9518	4.1307	2.4813	2.4813
H15	2.1622	3.3265	3.9289	2.1622	2.7486	3.4519	3.4519	2.7486	1.0856	4.2769	2.4813	4.1307	4.9518	2.4813		1.7423	4.9895	4.9895	4.2901	3.7371	2.5477	3.7371	3.7371	2.5477	3.7371	4.2901
H16	2.1622	3.9289	3.3265	2.1622	3.4519	2.7486	2.7486	3.4519	1.0856	4.2769	2.4813	4.9518	4.1307	2.4813	1.7423		4.9895	4.9895	3.7371	2.5477	3.7371	4.2901	4.2901	3.7371	2.5477	3.7371
H17	3.9289	2.1622	2.1622	3.3265	3.4519	2.7486	3.4519	2.7486	4.2769	1.0856	4.9518	2.4813	2.4813	4.1307	4.9895	4.9895		1.7423	3.7371	4.2901	3.7371	2.5477	3.7371	4.2901	3.7371	2.5477
H18	3.3265	2.1622	2.1622	3.9289	2.7486	3.4519	2.7486	3.4519	4.2769	1.0856	4.1307	2.4813	2.4813	4.9518	4.9895	4.9895	1.7423		2.5477	3.7371	4.2901	3.7371	2.5477	3.7371	4.2901	3.7371
H19	2.1622	3.3265	2.1622	3.9289	2.7486	3.4519	1.0856	4.2769	3.4519	2.7486	2.4813	4.1307	2.4813	4.9518	4.2901	3.7371	3.7371	2.5477		1.7423	4.9895	4.9895	2.5477	3.7371	3.7371	4.2901
H20	2.1622	3.9289	2.1622	3.3265	3.4519	2.7486	1.0856	4.2769	2.7486	3.4519	2.4813	4.9518	2.4813	4.1307	3.7371	2.5477	4.2901	3.7371	1.7423		4.9895	4.9895	3.7371	4.2901	2.5477	3.7371
H21	3.3265	2.1622	3.9289	2.1622	2.7486	3.4519	4.2769	1.0856	2.7486	3.4519	4.1307	2.4813	4.9518	2.4813	2.5477	3.7371	3.7371	4.2901	4.9895	4.9895		1.7423	3.7371	2.5477	4.2901	3.7371
H22	3.9289	2.1622	3.3265	2.1622	3.4519	2.7486	4.2769	1.0856	3.4519	2.7486	4.9518	2.4813	4.1307	2.4813	3.7371	4.2901	2.5477	3.7371	4.9895	4.9895	1.7423		4.2901	3.7371	3.7371	2.5477
H23	2.1622	2.1622	3.3265	3.9289	1.0856	4.2769	2.7486	3.4519	3.4519	2.7486	2.4813	2.4813	4.1307	4.9518	3.7371	4.2901	3.7371	2.5477	2.5477	3.7371	3.7371	4.2901		1.7423	4.9895	4.9895
H24	2.1622	2.1622	3.9289	3.3265	1.0856	4.2769	3.4519	2.7486	2.7486	3.4519	2.4813	2.4813	4.9518	4.1307	2.5477	3.7371	4.2901	3.7371	3.7371	4.2901	2.5477	3.7371	1.7423		4.9895	4.9895
H25	3.3265	3.9289	2.1622	2.1622	4.2769	1.0856	2.7486	3.4519	2.7486	3.4519	4.1307	4.9518	2.4813	2.4813	3.7371	2.5477	3.7371	4.2901	3.7371	2.5477	4.2901	3.7371	4.9895	4.9895		1.7423
H26	3.9289	3.3265	2.1622	2.1622	4.2769	1.0856	3.4519	2.7486	3.4519	2.7486	4.9518	4.1307	2.4813	2.4813	4.2901	3.7371	2.5477	3.7371	4.2901	3.7371	3.7371	2.5477	4.9895	4.9895	1.7423

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.719	C1	C5	H23	110.088
C1	C5	H24	110.088	C1	C7	C3	109.719
C1	C7	H19	110.088	C1	C7	H20	110.088
C1	C9	C4	109.719	C1	C9	H15	110.088
C1	C9	H16	110.088	C2	C5	H23	110.088
C2	C5	H24	110.088	C2	C8	C4	109.719
C2	C8	H21	110.088	C2	C8	H22	110.088
C2	C10	C3	109.719	C2	C10	H17	110.088
C2	C10	H18	110.088	C3	C6	C4	109.719
C3	C6	H25	110.088	C3	C6	H26	110.088
C3	C7	H19	110.088	C3	C7	H20	110.088
C3	C10	H17	110.088	C3	C10	H18	110.088
C4	C6	H25	110.088	C4	C6	H26	110.088
C4	C8	H21	110.088	C4	C8	H22	110.088
C4	C9	H15	110.088	C4	C9	H16	110.088
C5	C1	C7	109.347	C5	C1	C9	109.347
C5	C1	H11	109.595	C5	C2	C8	109.347
C5	C2	C10	109.347	C5	C2	H12	109.595
C6	C3	C7	109.347	C6	C3	C10	109.347
C6	C3	H13	109.595	C6	C4	C8	109.347
C6	C4	C9	109.347	C6	C4	H14	109.595
C7	C1	C9	109.347	C7	C1	H11	109.595
C7	C3	C10	109.347	C7	C3	H13	109.595
C8	C2	C10	109.347	C8	C2	H12	109.595
C8	C4	C9	109.347	C8	C4	H14	109.595
C9	C1	H11	109.595	C9	C4	H14	109.595
C10	C2	H12	109.595	C10	C3	H13	109.595
H15	C9	H16	106.727	H17	C10	H18	106.727
H19	C7	H20	106.727	H21	C8	H22	106.727
H23	C5	H24	106.727	H25	C6	H26	106.727

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.107
2	C	0.107
3	C	0.107
4	C	0.107
5	C	-0.923
6	C	-0.923
7	C	-0.923
8	C	-0.923
9	C	-0.923
10	C	-0.923
11	H	0.273
12	H	0.273
13	H	0.273
14	H	0.273
15	H	0.335
16	H	0.335
17	H	0.335
18	H	0.335
19	H	0.335
20	H	0.335
21	H	0.335
22	H	0.335
23	H	0.335
24	H	0.335
25	H	0.335
26	H	0.335

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	-64.076	0.000	0.000
y	0.000	-64.076	0.000
z	0.000	0.000	-64.076

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	14.775	0.000	0.000
y	0.000	14.775	0.000
z	0.000	0.000	14.775

<r²> (average value of r²) Å²

<r²>	316.120
(<r²>)^1/2	17.780

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/daug-cc-pVTZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)