CCCBDB calculation results Page

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

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-386.894389
Energy at 298.15K	-386.915298
HF Energy	-385.888729
Nuclear repulsion energy	590.471025

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 QCISD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2922	0.00
2	A₁	3004	2887	0.00
3	A₁	1578	1517	0.00
4	A₁	1066	1025	0.00
5	A₁	741	713	0.00
6	A₂	1179	1133	0.00
7	E	3004	2887	0.00
7	E	3004	2887	0.00
8	E	1547	1487	0.00
8	E	1547	1487	0.00
9	E	1427	1372	0.00
9	E	1427	1372	0.00
10	E	1282	1232	0.00
10	E	1282	1232	0.00
11	E	903	868	0.00
11	E	903	868	0.00
12	E	410	394	0.00
12	E	410	394	0.00
13	T₁	3043	2925	0.00
13	T₁	3043	2925	0.00
13	T₁	3043	2925	0.00
14	T₁	1406	1351	0.00
14	T₁	1406	1351	0.00
14	T₁	1406	1351	0.00
15	T₁	1336	1284	0.00
15	T₁	1336	1284	0.00
15	T₁	1336	1284	0.00
16	T₁	1175	1129	0.00
16	T₁	1175	1129	0.00
16	T₁	1175	1129	0.00
17	T₁	1059	1018	0.00
17	T₁	1059	1018	0.00
17	T₁	1059	1018	0.00
18	T₁	910	875	0.00
18	T₁	910	875	0.00
18	T₁	910	875	0.00
19	T₁	311	299	0.00
19	T₁	311	299	0.00
19	T₁	311	299	0.00
20	T₂	3051	2932	63.57
20	T₂	3051	2932	63.57
20	T₂	3051	2932	63.57
21	T₂	3029	2912	91.99
21	T₂	3029	2912	91.99
21	T₂	3029	2912	91.99
22	T₂	3004	2887	25.36
22	T₂	3004	2887	25.36
22	T₂	3004	2887	25.36
23	T₂	1558	1497	10.74
23	T₂	1558	1497	10.74
23	T₂	1558	1497	10.74
24	T₂	1426	1370	0.75
24	T₂	1426	1370	0.75
24	T₂	1426	1370	0.75
25	T₂	1350	1298	0.16
25	T₂	1350	1298	0.16
25	T₂	1350	1298	0.16
26	T₂	1139	1094	3.69
26	T₂	1139	1094	3.69
26	T₂	1139	1094	3.69
27	T₂	982	944	1.49
27	T₂	982	944	1.49
27	T₂	982	944	1.49
28	T₂	784	754	0.56
28	T₂	784	754	0.56
28	T₂	784	754	0.56
29	T₂	647	622	0.00
29	T₂	647	622	0.00
29	T₂	647	622	0.00
30	T₂	439	422	0.03
30	T₂	439	422	0.03
30	T₂	439	422	0.03

Unscaled Zero Point Vibrational Energy (zpe) 53847.8 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 51753.2 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 QCISD/3-21G*

A	B	C
0.05499	0.05499	0.05499

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

Geometric Data calculated at QCISD/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.901	0.901	0.901
C2	-0.901	-0.901	0.901
C3	-0.901	0.901	-0.901
C4	0.901	-0.901	-0.901
C5	0.000	0.000	1.797
C6	0.000	0.000	-1.797
C7	0.000	1.797	0.000
C8	0.000	-1.797	0.000
C9	1.797	0.000	0.000
C10	-1.797	0.000	0.000
H11	1.537	1.537	1.537
H12	-1.537	-1.537	1.537
H13	-1.537	1.537	-1.537
H14	1.537	-1.537	-1.537
H15	2.446	-0.631	0.631
H16	2.446	0.631	-0.631
H17	-2.446	-0.631	-0.631
H18	-2.446	0.631	0.631
H19	-0.631	2.446	0.631
H20	0.631	2.446	-0.631
H21	0.631	-2.446	0.631
H22	-0.631	-2.446	-0.631
H23	-0.631	0.631	2.446
H24	0.631	-0.631	2.446
H25	0.631	0.631	-2.446
H26	-0.631	-0.631	-2.446

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		2.5471	2.5471	2.5471	1.5576	2.9833	1.5576	2.9833	1.5576	2.9833	1.1019	3.5050	3.5050	3.5050	2.1921	2.1921	3.9859	3.3677	2.1921	2.1921	3.3677	3.9859	2.1921	2.1921	3.3677	3.9859
C2	2.5471		2.5471	2.5471	1.5576	2.9833	2.9833	1.5576	2.9833	1.5576	3.5050	1.1019	3.5050	3.5050	3.3677	3.9859	2.1921	2.1921	3.3677	3.9859	2.1921	2.1921	2.1921	2.1921	3.9859	3.3677
C3	2.5471	2.5471		2.5471	2.9833	1.5576	1.5576	2.9833	2.9833	1.5576	3.5050	3.5050	1.1019	3.5050	3.9859	3.3677	2.1921	2.1921	2.1921	2.1921	3.9859	3.3677	3.3677	3.9859	2.1921	2.1921
C4	2.5471	2.5471	2.5471		2.9833	1.5576	2.9833	1.5576	1.5576	2.9833	3.5050	3.5050	3.5050	1.1019	2.1921	2.1921	3.3677	3.9859	3.9859	3.3677	2.1921	2.1921	3.9859	3.3677	2.1921	2.1921
C5	1.5576	1.5576	2.9833	2.9833		3.5946	2.5418	2.5418	2.5418	2.5418	2.1888	2.1888	3.9798	3.9798	2.7819	3.5036	3.5036	2.7819	2.7819	3.5036	2.7819	3.5036	1.1029	1.1029	4.3356	4.3356
C6	2.9833	2.9833	1.5576	1.5576	3.5946		2.5418	2.5418	2.5418	2.5418	3.9798	3.9798	2.1888	2.1888	3.5036	2.7819	2.7819	3.5036	3.5036	2.7819	3.5036	2.7819	4.3356	4.3356	1.1029	1.1029
C7	1.5576	2.9833	1.5576	2.9833	2.5418	2.5418		3.5946	2.5418	2.5418	2.1888	3.9798	2.1888	3.9798	3.5036	2.7819	3.5036	2.7819	1.1029	1.1029	4.3356	4.3356	2.7819	3.5036	2.7819	3.5036
C8	2.9833	1.5576	2.9833	1.5576	2.5418	2.5418	3.5946		2.5418	2.5418	3.9798	2.1888	3.9798	2.1888	2.7819	3.5036	2.7819	3.5036	4.3356	4.3356	1.1029	1.1029	3.5036	2.7819	3.5036	2.7819
C9	1.5576	2.9833	2.9833	1.5576	2.5418	2.5418	2.5418	2.5418		3.5946	2.1888	3.9798	3.9798	2.1888	1.1029	1.1029	4.3356	4.3356	3.5036	2.7819	2.7819	3.5036	3.5036	2.7819	2.7819	3.5036
C10	2.9833	1.5576	1.5576	2.9833	2.5418	2.5418	2.5418	2.5418	3.5946		3.9798	2.1888	2.1888	3.9798	4.3356	4.3356	1.1029	1.1029	2.7819	3.5036	3.5036	2.7819	2.7819	3.5036	3.5036	2.7819
H11	1.1019	3.5050	3.5050	3.5050	2.1888	3.9798	2.1888	3.9798	2.1888	3.9798		4.3465	4.3465	4.3465	2.5190	2.5190	5.0256	4.1832	2.5190	2.5190	4.1832	5.0256	2.5190	2.5190	4.1832	5.0256
H12	3.5050	1.1019	3.5050	3.5050	2.1888	3.9798	3.9798	2.1888	3.9798	2.1888	4.3465		4.3465	4.3465	4.1832	5.0256	2.5190	2.5190	4.1832	5.0256	2.5190	2.5190	2.5190	2.5190	5.0256	4.1832
H13	3.5050	3.5050	1.1019	3.5050	3.9798	2.1888	2.1888	3.9798	3.9798	2.1888	4.3465	4.3465		4.3465	5.0256	4.1832	2.5190	2.5190	2.5190	2.5190	5.0256	4.1832	4.1832	5.0256	2.5190	2.5190
H14	3.5050	3.5050	3.5050	1.1019	3.9798	2.1888	3.9798	2.1888	2.1888	3.9798	4.3465	4.3465	4.3465		2.5190	2.5190	4.1832	5.0256	5.0256	4.1832	2.5190	2.5190	5.0256	4.1832	2.5190	2.5190
H15	2.1921	3.3677	3.9859	2.1921	2.7819	3.5036	3.5036	2.7819	1.1029	4.3356	2.5190	4.1832	5.0256	2.5190		1.7847	5.0512	5.0512	4.3508	3.7881	2.5662	3.7881	3.7881	2.5662	3.7881	4.3508
H16	2.1921	3.9859	3.3677	2.1921	3.5036	2.7819	2.7819	3.5036	1.1029	4.3356	2.5190	5.0256	4.1832	2.5190	1.7847		5.0512	5.0512	3.7881	2.5662	3.7881	4.3508	4.3508	3.7881	2.5662	3.7881
H17	3.9859	2.1921	2.1921	3.3677	3.5036	2.7819	3.5036	2.7819	4.3356	1.1029	5.0256	2.5190	2.5190	4.1832	5.0512	5.0512		1.7847	3.7881	4.3508	3.7881	2.5662	3.7881	4.3508	3.7881	2.5662
H18	3.3677	2.1921	2.1921	3.9859	2.7819	3.5036	2.7819	3.5036	4.3356	1.1029	4.1832	2.5190	2.5190	5.0256	5.0512	5.0512	1.7847		2.5662	3.7881	4.3508	3.7881	2.5662	3.7881	4.3508	3.7881
H19	2.1921	3.3677	2.1921	3.9859	2.7819	3.5036	1.1029	4.3356	3.5036	2.7819	2.5190	4.1832	2.5190	5.0256	4.3508	3.7881	3.7881	2.5662		1.7847	5.0512	5.0512	2.5662	3.7881	3.7881	4.3508
H20	2.1921	3.9859	2.1921	3.3677	3.5036	2.7819	1.1029	4.3356	2.7819	3.5036	2.5190	5.0256	2.5190	4.1832	3.7881	2.5662	4.3508	3.7881	1.7847		5.0512	5.0512	3.7881	4.3508	2.5662	3.7881
H21	3.3677	2.1921	3.9859	2.1921	2.7819	3.5036	4.3356	1.1029	2.7819	3.5036	4.1832	2.5190	5.0256	2.5190	2.5662	3.7881	3.7881	4.3508	5.0512	5.0512		1.7847	3.7881	2.5662	4.3508	3.7881
H22	3.9859	2.1921	3.3677	2.1921	3.5036	2.7819	4.3356	1.1029	3.5036	2.7819	5.0256	2.5190	4.1832	2.5190	3.7881	4.3508	2.5662	3.7881	5.0512	5.0512	1.7847		4.3508	3.7881	3.7881	2.5662
H23	2.1921	2.1921	3.3677	3.9859	1.1029	4.3356	2.7819	3.5036	3.5036	2.7819	2.5190	2.5190	4.1832	5.0256	3.7881	4.3508	3.7881	2.5662	2.5662	3.7881	3.7881	4.3508		1.7847	5.0512	5.0512
H24	2.1921	2.1921	3.9859	3.3677	1.1029	4.3356	3.5036	2.7819	2.7819	3.5036	2.5190	2.5190	5.0256	4.1832	2.5662	3.7881	4.3508	3.7881	3.7881	4.3508	2.5662	3.7881	1.7847		5.0512	5.0512
H25	3.3677	3.9859	2.1921	2.1921	4.3356	1.1029	2.7819	3.5036	2.7819	3.5036	4.1832	5.0256	2.5190	2.5190	3.7881	2.5662	3.7881	4.3508	3.7881	2.5662	4.3508	3.7881	5.0512	5.0512		1.7847
H26	3.9859	3.3677	2.1921	2.1921	4.3356	1.1029	3.5036	2.7819	3.5036	2.7819	5.0256	4.1832	2.5190	2.5190	4.3508	3.7881	2.5662	3.7881	4.3508	3.7881	3.7881	2.5662	5.0512	5.0512	1.7847

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	109.778
C1	C5	H24	109.778	C1	C7	C3	109.698
C1	C7	H19	109.778	C1	C7	H20	109.778
C1	C9	C4	109.698	C1	C9	H15	109.778
C1	C9	H16	109.778	C2	C5	H23	109.778
C2	C5	H24	109.778	C2	C8	C4	109.698
C2	C8	H21	109.778	C2	C8	H22	109.778
C2	C10	C3	109.698	C2	C10	H17	109.778
C2	C10	H18	109.778	C3	C6	C4	109.698
C3	C6	H25	109.778	C3	C6	H26	109.778
C3	C7	H19	109.778	C3	C7	H20	109.778
C3	C10	H17	109.778	C3	C10	H18	109.778
C4	C6	H25	109.778	C4	C6	H26	109.778
C4	C8	H21	109.778	C4	C8	H22	109.778
C4	C9	H15	109.778	C4	C9	H16	109.778
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	108.008	H17	C10	H18	108.008
H19	C7	H20	108.008	H21	C8	H22	108.008
H23	C5	H24	108.008	H25	C6	H26	108.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: QCISD/3-21G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: QCISD/3-21G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)