CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-388.865266
Energy at 298.15K	-388.886243
HF Energy	-387.858507
Nuclear repulsion energy	589.329831

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 CCD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2904	0.00
2	A₁	2990	2868	0.00
3	A₁	1570	1507	0.00
4	A₁	1069	1025	0.00
5	A₁	758	727	0.00
6	A₂	1150	1104	0.00
7	E	2992	2871	0.00
7	E	2992	2871	0.00
8	E	1538	1475	0.00
8	E	1538	1475	0.00
9	E	1425	1367	0.00
9	E	1425	1367	0.00
10	E	1263	1212	0.00
10	E	1263	1212	0.00
11	E	916	879	0.00
11	E	916	879	0.00
12	E	408	392	0.00
12	E	408	392	0.00
13	T₁	3033	2910	0.00
13	T₁	3033	2910	0.00
13	T₁	3033	2910	0.00
14	T₁	1404	1347	0.00
14	T₁	1404	1347	0.00
14	T₁	1404	1347	0.00
15	T₁	1329	1275	0.00
15	T₁	1329	1275	0.00
15	T₁	1329	1275	0.00
16	T₁	1165	1118	0.00
16	T₁	1165	1118	0.00
16	T₁	1165	1118	0.00
17	T₁	1067	1024	0.00
17	T₁	1067	1024	0.00
17	T₁	1067	1024	0.00
18	T₁	916	878	0.00
18	T₁	916	878	0.00
18	T₁	916	878	0.00
19	T₁	314	302	0.00
19	T₁	314	302	0.00
19	T₁	314	302	0.00
20	T₂	3041	2918	81.55
20	T₂	3041	2918	81.55
20	T₂	3041	2918	81.55
21	T₂	3013	2891	132.36
21	T₂	3013	2891	132.36
21	T₂	3013	2891	132.36
22	T₂	2991	2870	20.71
22	T₂	2991	2870	20.71
22	T₂	2991	2870	20.71
23	T₂	1549	1487	10.14
23	T₂	1549	1487	10.14
23	T₂	1549	1487	10.14
24	T₂	1427	1370	0.09
24	T₂	1427	1370	0.09
24	T₂	1427	1370	0.09
25	T₂	1361	1305	0.25
25	T₂	1361	1305	0.25
25	T₂	1361	1305	0.25
26	T₂	1142	1096	3.11
26	T₂	1142	1096	3.11
26	T₂	1142	1096	3.11
27	T₂	992	952	1.25
27	T₂	992	952	1.25
27	T₂	992	952	1.25
28	T₂	798	765	0.41
28	T₂	798	765	0.41
28	T₂	798	765	0.41
29	T₂	657	631	0.03
29	T₂	657	631	0.03
29	T₂	657	631	0.03
30	T₂	442	425	0.08
30	T₂	442	425	0.08
30	T₂	442	425	0.08

Unscaled Zero Point Vibrational Energy (zpe) 53785.0 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 51606.8 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 CCD/6-31G

A	B	C
0.05478	0.05478	0.05478

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

Geometric Data calculated at CCD/6-31G

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	1.800
C6	0.000	0.000	-1.800
C7	0.000	1.800	0.000
C8	0.000	-1.800	0.000
C9	1.800	0.000	0.000
C10	-1.800	0.000	0.000
H11	1.540	1.540	1.540
H12	-1.540	-1.540	1.540
H13	-1.540	1.540	-1.540
H14	1.540	-1.540	-1.540
H15	2.456	-0.630	0.630
H16	2.456	0.630	-0.630
H17	-2.456	-0.630	-0.630
H18	-2.456	0.630	0.630
H19	-0.630	2.456	0.630
H20	0.630	2.456	-0.630
H21	0.630	-2.456	0.630
H22	-0.630	-2.456	-0.630
H23	-0.630	0.630	2.456
H24	0.630	-0.630	2.456
H25	0.630	0.630	-2.456
H26	-0.630	-0.630	-2.456

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		2.5494	2.5494	2.5494	1.5598	2.9872	1.5598	2.9872	1.5598	2.9872	1.1055	3.5106	3.5106	3.5106	2.1992	2.1992	3.9954	3.3796	2.1992	2.1992	3.3796	3.9954	2.1992	2.1992	3.3796	3.9954
C2	2.5494		2.5494	2.5494	1.5598	2.9872	2.9872	1.5598	2.9872	1.5598	3.5106	1.1055	3.5106	3.5106	3.3796	3.9954	2.1992	2.1992	3.3796	3.9954	2.1992	2.1992	2.1992	2.1992	3.9954	3.3796
C3	2.5494	2.5494		2.5494	2.9872	1.5598	1.5598	2.9872	2.9872	1.5598	3.5106	3.5106	1.1055	3.5106	3.9954	3.3796	2.1992	2.1992	2.1992	2.1992	3.9954	3.3796	3.3796	3.9954	2.1992	2.1992
C4	2.5494	2.5494	2.5494		2.9872	1.5598	2.9872	1.5598	1.5598	2.9872	3.5106	3.5106	3.5106	1.1055	2.1992	2.1992	3.3796	3.9954	3.9954	3.3796	2.1992	2.1992	3.9954	3.3796	2.1992	2.1992
C5	1.5598	1.5598	2.9872	2.9872		3.6004	2.5459	2.5459	2.5459	2.5459	2.1929	2.1929	3.9869	3.9869	2.7929	3.5122	3.5122	2.7929	2.7929	3.5122	2.7929	3.5122	1.1063	1.1063	4.3488	4.3488
C6	2.9872	2.9872	1.5598	1.5598	3.6004		2.5459	2.5459	2.5459	2.5459	3.9869	3.9869	2.1929	2.1929	3.5122	2.7929	2.7929	3.5122	3.5122	2.7929	3.5122	2.7929	4.3488	4.3488	1.1063	1.1063
C7	1.5598	2.9872	1.5598	2.9872	2.5459	2.5459		3.6004	2.5459	2.5459	2.1929	3.9869	2.1929	3.9869	3.5122	2.7929	3.5122	2.7929	1.1063	1.1063	4.3488	4.3488	2.7929	3.5122	2.7929	3.5122
C8	2.9872	1.5598	2.9872	1.5598	2.5459	2.5459	3.6004		2.5459	2.5459	3.9869	2.1929	3.9869	2.1929	2.7929	3.5122	2.7929	3.5122	4.3488	4.3488	1.1063	1.1063	3.5122	2.7929	3.5122	2.7929
C9	1.5598	2.9872	2.9872	1.5598	2.5459	2.5459	2.5459	2.5459		3.6004	2.1929	3.9869	3.9869	2.1929	1.1063	1.1063	4.3488	4.3488	3.5122	2.7929	2.7929	3.5122	3.5122	2.7929	2.7929	3.5122
C10	2.9872	1.5598	1.5598	2.9872	2.5459	2.5459	2.5459	2.5459	3.6004		3.9869	2.1929	2.1929	3.9869	4.3488	4.3488	1.1063	1.1063	2.7929	3.5122	3.5122	2.7929	2.7929	3.5122	3.5122	2.7929
H11	1.1055	3.5106	3.5106	3.5106	2.1929	3.9869	2.1929	3.9869	2.1929	3.9869		4.3547	4.3547	4.3547	2.5248	2.5248	5.0380	4.1980	2.5248	2.5248	4.1980	5.0380	2.5248	2.5248	4.1980	5.0380
H12	3.5106	1.1055	3.5106	3.5106	2.1929	3.9869	3.9869	2.1929	3.9869	2.1929	4.3547		4.3547	4.3547	4.1980	5.0380	2.5248	2.5248	4.1980	5.0380	2.5248	2.5248	2.5248	2.5248	5.0380	4.1980
H13	3.5106	3.5106	1.1055	3.5106	3.9869	2.1929	2.1929	3.9869	3.9869	2.1929	4.3547	4.3547		4.3547	5.0380	4.1980	2.5248	2.5248	2.5248	2.5248	5.0380	4.1980	4.1980	5.0380	2.5248	2.5248
H14	3.5106	3.5106	3.5106	1.1055	3.9869	2.1929	3.9869	2.1929	2.1929	3.9869	4.3547	4.3547	4.3547		2.5248	2.5248	4.1980	5.0380	5.0380	4.1980	2.5248	2.5248	5.0380	4.1980	2.5248	2.5248
H15	2.1992	3.3796	3.9954	2.1992	2.7929	3.5122	3.5122	2.7929	1.1063	4.3488	2.5248	4.1980	5.0380	2.5248		1.7814	5.0717	5.0717	4.3645	3.8010	2.5832	3.8010	3.8010	2.5832	3.8010	4.3645
H16	2.1992	3.9954	3.3796	2.1992	3.5122	2.7929	2.7929	3.5122	1.1063	4.3488	2.5248	5.0380	4.1980	2.5248	1.7814		5.0717	5.0717	3.8010	2.5832	3.8010	4.3645	4.3645	3.8010	2.5832	3.8010
H17	3.9954	2.1992	2.1992	3.3796	3.5122	2.7929	3.5122	2.7929	4.3488	1.1063	5.0380	2.5248	2.5248	4.1980	5.0717	5.0717		1.7814	3.8010	4.3645	3.8010	2.5832	3.8010	4.3645	3.8010	2.5832
H18	3.3796	2.1992	2.1992	3.9954	2.7929	3.5122	2.7929	3.5122	4.3488	1.1063	4.1980	2.5248	2.5248	5.0380	5.0717	5.0717	1.7814		2.5832	3.8010	4.3645	3.8010	2.5832	3.8010	4.3645	3.8010
H19	2.1992	3.3796	2.1992	3.9954	2.7929	3.5122	1.1063	4.3488	3.5122	2.7929	2.5248	4.1980	2.5248	5.0380	4.3645	3.8010	3.8010	2.5832		1.7814	5.0717	5.0717	2.5832	3.8010	3.8010	4.3645
H20	2.1992	3.9954	2.1992	3.3796	3.5122	2.7929	1.1063	4.3488	2.7929	3.5122	2.5248	5.0380	2.5248	4.1980	3.8010	2.5832	4.3645	3.8010	1.7814		5.0717	5.0717	3.8010	4.3645	2.5832	3.8010
H21	3.3796	2.1992	3.9954	2.1992	2.7929	3.5122	4.3488	1.1063	2.7929	3.5122	4.1980	2.5248	5.0380	2.5248	2.5832	3.8010	3.8010	4.3645	5.0717	5.0717		1.7814	3.8010	2.5832	4.3645	3.8010
H22	3.9954	2.1992	3.3796	2.1992	3.5122	2.7929	4.3488	1.1063	3.5122	2.7929	5.0380	2.5248	4.1980	2.5248	3.8010	4.3645	2.5832	3.8010	5.0717	5.0717	1.7814		4.3645	3.8010	3.8010	2.5832
H23	2.1992	2.1992	3.3796	3.9954	1.1063	4.3488	2.7929	3.5122	3.5122	2.7929	2.5248	2.5248	4.1980	5.0380	3.8010	4.3645	3.8010	2.5832	2.5832	3.8010	3.8010	4.3645		1.7814	5.0717	5.0717
H24	2.1992	2.1992	3.9954	3.3796	1.1063	4.3488	3.5122	2.7929	2.7929	3.5122	2.5248	2.5248	5.0380	4.1980	2.5832	3.8010	4.3645	3.8010	3.8010	4.3645	2.5832	3.8010	1.7814		5.0717	5.0717
H25	3.3796	3.9954	2.1992	2.1992	4.3488	1.1063	2.7929	3.5122	2.7929	3.5122	4.1980	5.0380	2.5248	2.5248	3.8010	2.5832	3.8010	4.3645	3.8010	2.5832	4.3645	3.8010	5.0717	5.0717		1.7814
H26	3.9954	3.3796	2.1992	2.1992	4.3488	1.1063	3.5122	2.7929	3.5122	2.7929	5.0380	4.1980	2.5248	2.5248	4.3645	3.8010	2.5832	3.8010	4.3645	3.8010	3.8010	2.5832	5.0717	5.0717	1.7814

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.620	C1	C5	H23	109.987
C1	C5	H24	109.987	C1	C7	C3	109.620
C1	C7	H19	109.987	C1	C7	H20	109.987
C1	C9	C4	109.620	C1	C9	H15	109.987
C1	C9	H16	109.987	C2	C5	H23	109.987
C2	C5	H24	109.987	C2	C8	C4	109.620
C2	C8	H21	109.987	C2	C8	H22	109.987
C2	C10	C3	109.620	C2	C10	H17	109.987
C2	C10	H18	109.987	C3	C6	C4	109.620
C3	C6	H25	109.987	C3	C6	H26	109.987
C3	C7	H19	109.987	C3	C7	H20	109.987
C3	C10	H17	109.987	C3	C10	H18	109.987
C4	C6	H25	109.987	C4	C6	H26	109.987
C4	C8	H21	109.987	C4	C8	H22	109.987
C4	C9	H15	109.987	C4	C9	H16	109.987
C5	C1	C7	109.397	C5	C1	C9	109.397
C5	C1	H11	109.546	C5	C2	C8	109.397
C5	C2	C10	109.397	C5	C2	H12	109.546
C6	C3	C7	109.397	C6	C3	C10	109.397
C6	C3	H13	109.546	C6	C4	C8	109.397
C6	C4	C9	109.397	C6	C4	H14	109.546
C7	C1	C9	109.397	C7	C1	H11	109.546
C7	C3	C10	109.397	C7	C3	H13	109.546
C8	C2	C10	109.397	C8	C2	H12	109.546
C8	C4	C9	109.397	C8	C4	H14	109.546
C9	C1	H11	109.546	C9	C4	H14	109.546
C10	C2	H12	109.546	C10	C3	H13	109.546
H15	C9	H16	107.243	H17	C10	H18	107.243
H19	C7	H20	107.243	H21	C8	H22	107.243
H23	C5	H24	107.243	H25	C6	H26	107.243

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: CCD/6-31G

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: CCD/6-31G

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)