CCCBDB calculation results Page

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

Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-387.899714
Energy at 298.15K	-387.921266
Nuclear repulsion energy	595.821642

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3239	2915	0.00
2	A₁	3184	2865	0.00
3	A₁	1669	1502	0.00
4	A₁	1145	1031	0.00
5	A₁	794	715	0.00
6	A₂	1232	1109	0.00
7	E	3184	2866	0.00
7	E	3184	2866	0.00
8	E	1636	1472	0.00
8	E	1636	1472	0.00
9	E	1531	1378	0.00
9	E	1531	1378	0.00
10	E	1355	1219	0.00
10	E	1355	1219	0.00
11	E	982	883	0.00
11	E	982	883	0.00
12	E	434	390	0.00
12	E	434	390	0.00
13	T₁	3229	2905	0.00
13	T₁	3229	2905	0.00
13	T₁	3229	2905	0.00
14	T₁	1503	1352	0.00
14	T₁	1503	1352	0.00
14	T₁	1503	1352	0.00
15	T₁	1443	1298	0.00
15	T₁	1443	1298	0.00
15	T₁	1443	1298	0.00
16	T₁	1251	1126	0.00
16	T₁	1251	1126	0.00
16	T₁	1251	1126	0.00
17	T₁	1150	1035	0.00
17	T₁	1150	1035	0.00
17	T₁	1150	1035	0.00
18	T₁	981	883	0.00
18	T₁	981	883	0.00
18	T₁	981	883	0.00
19	T₁	332	299	0.00
19	T₁	332	299	0.00
19	T₁	332	299	0.00
20	T₂	3241	2917	136.86
20	T₂	3241	2917	136.86
20	T₂	3241	2917	136.86
21	T₂	3219	2897	217.62
21	T₂	3219	2897	217.62
21	T₂	3219	2897	217.62
22	T₂	3184	2866	53.60
22	T₂	3184	2866	53.60
22	T₂	3184	2866	53.60
23	T₂	1649	1484	12.81
23	T₂	1649	1484	12.81
23	T₂	1649	1484	12.81
24	T₂	1530	1377	1.41
24	T₂	1530	1377	1.41
24	T₂	1530	1377	1.41
25	T₂	1477	1329	0.64
25	T₂	1477	1329	0.64
25	T₂	1477	1329	0.64
26	T₂	1227	1104	6.49
26	T₂	1227	1104	6.49
26	T₂	1227	1104	6.49
27	T₂	1062	955	2.44
27	T₂	1062	955	2.44
27	T₂	1062	955	2.44
28	T₂	851	766	1.93
28	T₂	851	766	1.93
28	T₂	851	766	1.93
29	T₂	701	631	0.01
29	T₂	701	631	0.01
29	T₂	701	631	0.01
30	T₂	472	425	0.00
30	T₂	472	425	0.00
30	T₂	472	425	0.00

Unscaled Zero Point Vibrational Energy (zpe) 57505.4 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 51749.1 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/LANL2DZ

A	B	C
0.05593	0.05593	0.05593

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

Geometric Data calculated at HF/LANL2DZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.893	0.893	0.893
C2	-0.893	-0.893	0.893
C3	-0.893	0.893	-0.893
C4	0.893	-0.893	-0.893
C5	0.000	0.000	1.783
C6	0.000	0.000	-1.783
C7	0.000	1.783	0.000
C8	0.000	-1.783	0.000
C9	1.783	0.000	0.000
C10	-1.783	0.000	0.000
H11	1.519	1.519	1.519
H12	-1.519	-1.519	1.519
H13	-1.519	1.519	-1.519
H14	1.519	-1.519	-1.519
H15	2.429	-0.617	0.617
H16	2.429	0.617	-0.617
H17	-2.429	-0.617	-0.617
H18	-2.429	0.617	0.617
H19	-0.617	2.429	0.617
H20	0.617	2.429	-0.617
H21	0.617	-2.429	0.617
H22	-0.617	-2.429	-0.617
H23	-0.617	0.617	2.429
H24	0.617	-0.617	2.429
H25	0.617	0.617	-2.429
H26	-0.617	-0.617	-2.429

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		2.5261	2.5261	2.5261	1.5448	2.9588	1.5448	2.9588	1.5448	2.9588	1.0847	3.4688	3.4688	3.4688	2.1719	2.1719	3.9498	3.3451	2.1719	2.1719	3.3451	3.9498	2.1719	2.1719	3.3451	3.9498
C2	2.5261		2.5261	2.5261	1.5448	2.9588	2.9588	1.5448	2.9588	1.5448	3.4688	1.0847	3.4688	3.4688	3.3451	3.9498	2.1719	2.1719	3.3451	3.9498	2.1719	2.1719	2.1719	2.1719	3.9498	3.3451
C3	2.5261	2.5261		2.5261	2.9588	1.5448	1.5448	2.9588	2.9588	1.5448	3.4688	3.4688	1.0847	3.4688	3.9498	3.3451	2.1719	2.1719	2.1719	2.1719	3.9498	3.3451	3.3451	3.9498	2.1719	2.1719
C4	2.5261	2.5261	2.5261		2.9588	1.5448	2.9588	1.5448	1.5448	2.9588	3.4688	3.4688	3.4688	1.0847	2.1719	2.1719	3.3451	3.9498	3.9498	3.3451	2.1719	2.1719	3.9498	3.3451	2.1719	2.1719
C5	1.5448	1.5448	2.9588	2.9588		3.5650	2.5209	2.5209	2.5209	2.5209	2.1648	2.1648	3.9395	3.9395	2.7640	3.4700	3.4700	2.7640	2.7640	3.4700	2.7640	3.4700	1.0864	1.0864	4.3012	4.3012
C6	2.9588	2.9588	1.5448	1.5448	3.5650		2.5209	2.5209	2.5209	2.5209	3.9395	3.9395	2.1648	2.1648	3.4700	2.7640	2.7640	3.4700	3.4700	2.7640	3.4700	2.7640	4.3012	4.3012	1.0864	1.0864
C7	1.5448	2.9588	1.5448	2.9588	2.5209	2.5209		3.5650	2.5209	2.5209	2.1648	3.9395	2.1648	3.9395	3.4700	2.7640	3.4700	2.7640	1.0864	1.0864	4.3012	4.3012	2.7640	3.4700	2.7640	3.4700
C8	2.9588	1.5448	2.9588	1.5448	2.5209	2.5209	3.5650		2.5209	2.5209	3.9395	2.1648	3.9395	2.1648	2.7640	3.4700	2.7640	3.4700	4.3012	4.3012	1.0864	1.0864	3.4700	2.7640	3.4700	2.7640
C9	1.5448	2.9588	2.9588	1.5448	2.5209	2.5209	2.5209	2.5209		3.5650	2.1648	3.9395	3.9395	2.1648	1.0864	1.0864	4.3012	4.3012	3.4700	2.7640	2.7640	3.4700	3.4700	2.7640	2.7640	3.4700
C10	2.9588	1.5448	1.5448	2.9588	2.5209	2.5209	2.5209	2.5209	3.5650		3.9395	2.1648	2.1648	3.9395	4.3012	4.3012	1.0864	1.0864	2.7640	3.4700	3.4700	2.7640	2.7640	3.4700	3.4700	2.7640
H11	1.0847	3.4688	3.4688	3.4688	2.1648	3.9395	2.1648	3.9395	2.1648	3.9395		4.2974	4.2974	4.2974	2.4914	2.4914	4.9721	4.1495	2.4914	2.4914	4.1495	4.9721	2.4914	2.4914	4.1495	4.9721
H12	3.4688	1.0847	3.4688	3.4688	2.1648	3.9395	3.9395	2.1648	3.9395	2.1648	4.2974		4.2974	4.2974	4.1495	4.9721	2.4914	2.4914	4.1495	4.9721	2.4914	2.4914	2.4914	2.4914	4.9721	4.1495
H13	3.4688	3.4688	1.0847	3.4688	3.9395	2.1648	2.1648	3.9395	3.9395	2.1648	4.2974	4.2974		4.2974	4.9721	4.1495	2.4914	2.4914	2.4914	2.4914	4.9721	4.1495	4.1495	4.9721	2.4914	2.4914
H14	3.4688	3.4688	3.4688	1.0847	3.9395	2.1648	3.9395	2.1648	2.1648	3.9395	4.2974	4.2974	4.2974		2.4914	2.4914	4.1495	4.9721	4.9721	4.1495	2.4914	2.4914	4.9721	4.1495	2.4914	2.4914
H15	2.1719	3.3451	3.9498	2.1719	2.7640	3.4700	3.4700	2.7640	1.0864	4.3012	2.4914	4.1495	4.9721	2.4914		1.7461	5.0127	5.0127	4.3084	3.7534	2.5623	3.7534	3.7534	2.5623	3.7534	4.3084
H16	2.1719	3.9498	3.3451	2.1719	3.4700	2.7640	2.7640	3.4700	1.0864	4.3012	2.4914	4.9721	4.1495	2.4914	1.7461		5.0127	5.0127	3.7534	2.5623	3.7534	4.3084	4.3084	3.7534	2.5623	3.7534
H17	3.9498	2.1719	2.1719	3.3451	3.4700	2.7640	3.4700	2.7640	4.3012	1.0864	4.9721	2.4914	2.4914	4.1495	5.0127	5.0127		1.7461	3.7534	4.3084	3.7534	2.5623	3.7534	4.3084	3.7534	2.5623
H18	3.3451	2.1719	2.1719	3.9498	2.7640	3.4700	2.7640	3.4700	4.3012	1.0864	4.1495	2.4914	2.4914	4.9721	5.0127	5.0127	1.7461		2.5623	3.7534	4.3084	3.7534	2.5623	3.7534	4.3084	3.7534
H19	2.1719	3.3451	2.1719	3.9498	2.7640	3.4700	1.0864	4.3012	3.4700	2.7640	2.4914	4.1495	2.4914	4.9721	4.3084	3.7534	3.7534	2.5623		1.7461	5.0127	5.0127	2.5623	3.7534	3.7534	4.3084
H20	2.1719	3.9498	2.1719	3.3451	3.4700	2.7640	1.0864	4.3012	2.7640	3.4700	2.4914	4.9721	2.4914	4.1495	3.7534	2.5623	4.3084	3.7534	1.7461		5.0127	5.0127	3.7534	4.3084	2.5623	3.7534
H21	3.3451	2.1719	3.9498	2.1719	2.7640	3.4700	4.3012	1.0864	2.7640	3.4700	4.1495	2.4914	4.9721	2.4914	2.5623	3.7534	3.7534	4.3084	5.0127	5.0127		1.7461	3.7534	2.5623	4.3084	3.7534
H22	3.9498	2.1719	3.3451	2.1719	3.4700	2.7640	4.3012	1.0864	3.4700	2.7640	4.9721	2.4914	4.1495	2.4914	3.7534	4.3084	2.5623	3.7534	5.0127	5.0127	1.7461		4.3084	3.7534	3.7534	2.5623
H23	2.1719	2.1719	3.3451	3.9498	1.0864	4.3012	2.7640	3.4700	3.4700	2.7640	2.4914	2.4914	4.1495	4.9721	3.7534	4.3084	3.7534	2.5623	2.5623	3.7534	3.7534	4.3084		1.7461	5.0127	5.0127
H24	2.1719	2.1719	3.9498	3.3451	1.0864	4.3012	3.4700	2.7640	2.7640	3.4700	2.4914	2.4914	4.9721	4.1495	2.5623	3.7534	4.3084	3.7534	3.7534	4.3084	2.5623	3.7534	1.7461		5.0127	5.0127
H25	3.3451	3.9498	2.1719	2.1719	4.3012	1.0864	2.7640	3.4700	2.7640	3.4700	4.1495	4.9721	2.4914	2.4914	3.7534	2.5623	3.7534	4.3084	3.7534	2.5623	4.3084	3.7534	5.0127	5.0127		1.7461
H26	3.9498	3.3451	2.1719	2.1719	4.3012	1.0864	3.4700	2.7640	3.4700	2.7640	4.9721	4.1495	2.4914	2.4914	4.3084	3.7534	2.5623	3.7534	4.3084	3.7534	3.7534	2.5623	5.0127	5.0127	1.7461

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.698	C1	C5	H23	110.040
C1	C5	H24	110.040	C1	C7	C3	109.698
C1	C7	H19	110.040	C1	C7	H20	110.040
C1	C9	C4	109.698	C1	C9	H15	110.040
C1	C9	H16	110.040	C2	C5	H23	110.040
C2	C5	H24	110.040	C2	C8	C4	109.698
C2	C8	H21	110.040	C2	C8	H22	110.040
C2	C10	C3	109.698	C2	C10	H17	110.040
C2	C10	H18	110.040	C3	C6	C4	109.698
C3	C6	H25	110.040	C3	C6	H26	110.040
C3	C7	H19	110.040	C3	C7	H20	110.040
C3	C10	H17	110.040	C3	C10	H18	110.040
C4	C6	H25	110.040	C4	C6	H26	110.040
C4	C8	H21	110.040	C4	C8	H22	110.040
C4	C9	H15	110.040	C4	C9	H16	110.040
C5	C1	C7	109.358	C5	C1	C9	109.358
C5	C1	H11	109.584	C5	C2	C8	109.358
C5	C2	C10	109.358	C5	C2	H12	109.584
C6	C3	C7	109.358	C6	C3	C10	109.358
C6	C3	H13	109.584	C6	C4	C8	109.358
C6	C4	C9	109.358	C6	C4	H14	109.584
C7	C1	C9	109.358	C7	C1	H11	109.584
C7	C3	C10	109.358	C7	C3	H13	109.584
C8	C2	C10	109.358	C8	C2	H12	109.584
C8	C4	C9	109.358	C8	C4	H14	109.584
C9	C1	H11	109.584	C9	C4	H14	109.584
C10	C2	H12	109.584	C10	C3	H13	109.584
H15	C9	H16	106.948	H17	C10	H18	106.948
H19	C7	H20	106.948	H21	C8	H22	106.948
H23	C5	H24	106.948	H25	C6	H26	106.948

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.132
2	C	-0.132
3	C	-0.132
4	C	-0.132
5	C	-0.383
6	C	-0.383
7	C	-0.383
8	C	-0.383
9	C	-0.383
10	C	-0.383
11	H	0.196
12	H	0.196
13	H	0.196
14	H	0.196
15	H	0.170
16	H	0.170
17	H	0.170
18	H	0.170
19	H	0.170
20	H	0.170
21	H	0.170
22	H	0.170
23	H	0.170
24	H	0.170
25	H	0.170
26	H	0.170

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	-64.562	0.000	0.000
y	0.000	-64.562	0.000
z	0.000	0.000	-64.562

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	13.165	0.000	0.000
y	0.000	13.165	0.000
z	0.000	0.000	13.165

<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/LANL2DZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: HF/LANL2DZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)