CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-389.475940
Energy at 298.15K	-389.496945
HF Energy	-388.051883
Nuclear repulsion energy	598.345105

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2928	0.00
2	A₁	3081	2898	0.00
3	A₁	1545	1453	0.00
4	A₁	1062	999	0.00
5	A₁	780	733	0.00
6	A₂	1138	1070	0.00
7	E	3082	2899	0.00
7	E	3082	2899	0.00
8	E	1510	1420	0.00
8	E	1510	1420	0.00
9	E	1431	1346	0.00
9	E	1431	1346	0.00
10	E	1257	1182	0.00
10	E	1257	1182	0.00
11	E	943	887	0.00
11	E	943	887	0.00
12	E	400	376	0.00
12	E	400	376	0.00
13	T₁	3136	2950	0.00
13	T₁	3136	2950	0.00
13	T₁	3136	2950	0.00
14	T₁	1371	1290	0.00
14	T₁	1371	1290	0.00
14	T₁	1371	1290	0.00
15	T₁	1346	1266	0.00
15	T₁	1346	1266	0.00
15	T₁	1346	1266	0.00
16	T₁	1144	1076	0.00
16	T₁	1144	1076	0.00
16	T₁	1144	1076	0.00
17	T₁	1086	1022	0.00
17	T₁	1086	1022	0.00
17	T₁	1086	1022	0.00
18	T₁	910	856	0.00
18	T₁	910	856	0.00
18	T₁	910	856	0.00
19	T₁	312	294	0.00
19	T₁	312	294	0.00
19	T₁	312	294	0.00
20	T₂	3141	2954	79.12
20	T₂	3141	2954	79.12
20	T₂	3141	2954	79.12
21	T₂	3106	2922	124.29
21	T₂	3106	2922	124.29
21	T₂	3106	2922	124.29
22	T₂	3082	2899	45.43
22	T₂	3082	2899	45.43
22	T₂	3082	2899	45.43
23	T₂	1523	1433	10.50
23	T₂	1523	1433	10.50
23	T₂	1523	1433	10.50
24	T₂	1411	1328	0.25
24	T₂	1411	1328	0.25
24	T₂	1411	1328	0.25
25	T₂	1371	1289	0.04
25	T₂	1371	1289	0.04
25	T₂	1371	1289	0.04
26	T₂	1134	1066	2.57
26	T₂	1134	1066	2.57
26	T₂	1134	1066	2.57
27	T₂	1001	942	1.50
27	T₂	1001	942	1.50
27	T₂	1001	942	1.50
28	T₂	825	776	0.52
28	T₂	825	776	0.52
28	T₂	825	776	0.52
29	T₂	651	612	0.12
29	T₂	651	612	0.12
29	T₂	651	612	0.12
30	T₂	446	420	0.19
30	T₂	446	420	0.19
30	T₂	446	420	0.19

Unscaled Zero Point Vibrational Energy (zpe) 54477.1 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 51241.2 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 MP2/6-31+G**

A	B	C
0.05653	0.05653	0.05653

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

Geometric Data calculated at MP2/6-31+G**

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	1.771
C6	0.000	0.000	-1.771
C7	0.000	1.771	0.000
C8	0.000	-1.771	0.000
C9	1.771	0.000	0.000
C10	-1.771	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	2.421	-0.623	0.623
H16	2.421	0.623	-0.623
H17	-2.421	-0.623	-0.623
H18	-2.421	0.623	0.623
H19	-0.623	2.421	0.623
H20	0.623	2.421	-0.623
H21	0.623	-2.421	0.623
H22	-0.623	-2.421	-0.623
H23	-0.623	0.623	2.421
H24	0.623	-0.623	2.421
H25	0.623	0.623	-2.421
H26	-0.623	-0.623	-2.421

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	1.5346	2.9390	1.5346	2.9390	1.5346	2.9390	1.0952	3.4609	3.4609	3.4609	2.1691	2.1691	3.9379	3.3292	2.1691	2.1691	3.3292	3.9379	2.1691	2.1691	3.3292	3.9379
C2	2.5085		2.5085	2.5085	1.5346	2.9390	2.9390	1.5346	2.9390	1.5346	3.4609	1.0952	3.4609	3.4609	3.3292	3.9379	2.1691	2.1691	3.3292	3.9379	2.1691	2.1691	2.1691	2.1691	3.9379	3.3292
C3	2.5085	2.5085		2.5085	2.9390	1.5346	1.5346	2.9390	2.9390	1.5346	3.4609	3.4609	1.0952	3.4609	3.9379	3.3292	2.1691	2.1691	2.1691	2.1691	3.9379	3.3292	3.3292	3.9379	2.1691	2.1691
C4	2.5085	2.5085	2.5085		2.9390	1.5346	2.9390	1.5346	1.5346	2.9390	3.4609	3.4609	3.4609	1.0952	2.1691	2.1691	3.3292	3.9379	3.9379	3.3292	2.1691	2.1691	3.9379	3.3292	2.1691	2.1691
C5	1.5346	1.5346	2.9390	2.9390		3.5422	2.5047	2.5047	2.5047	2.5047	2.1632	2.1632	3.9296	3.9296	2.7512	3.4620	3.4620	2.7512	2.7512	3.4620	2.7512	3.4620	1.0956	1.0956	4.2842	4.2842
C6	2.9390	2.9390	1.5346	1.5346	3.5422		2.5047	2.5047	2.5047	2.5047	3.9296	3.9296	2.1632	2.1632	3.4620	2.7512	2.7512	3.4620	3.4620	2.7512	3.4620	2.7512	4.2842	4.2842	1.0956	1.0956
C7	1.5346	2.9390	1.5346	2.9390	2.5047	2.5047		3.5422	2.5047	2.5047	2.1632	3.9296	2.1632	3.9296	3.4620	2.7512	3.4620	2.7512	1.0956	1.0956	4.2842	4.2842	2.7512	3.4620	2.7512	3.4620
C8	2.9390	1.5346	2.9390	1.5346	2.5047	2.5047	3.5422		2.5047	2.5047	3.9296	2.1632	3.9296	2.1632	2.7512	3.4620	2.7512	3.4620	4.2842	4.2842	1.0956	1.0956	3.4620	2.7512	3.4620	2.7512
C9	1.5346	2.9390	2.9390	1.5346	2.5047	2.5047	2.5047	2.5047		3.5422	2.1632	3.9296	3.9296	2.1632	1.0956	1.0956	4.2842	4.2842	3.4620	2.7512	2.7512	3.4620	3.4620	2.7512	2.7512	3.4620
C10	2.9390	1.5346	1.5346	2.9390	2.5047	2.5047	2.5047	2.5047	3.5422		3.9296	2.1632	2.1632	3.9296	4.2842	4.2842	1.0956	1.0956	2.7512	3.4620	3.4620	2.7512	2.7512	3.4620	3.4620	2.7512
H11	1.0952	3.4609	3.4609	3.4609	2.1632	3.9296	2.1632	3.9296	2.1632	3.9296		4.2969	4.2969	4.2969	2.4914	2.4914	4.9709	4.1392	2.4914	2.4914	4.1392	4.9709	2.4914	2.4914	4.1392	4.9709
H12	3.4609	1.0952	3.4609	3.4609	2.1632	3.9296	3.9296	2.1632	3.9296	2.1632	4.2969		4.2969	4.2969	4.1392	4.9709	2.4914	2.4914	4.1392	4.9709	2.4914	2.4914	2.4914	2.4914	4.9709	4.1392
H13	3.4609	3.4609	1.0952	3.4609	3.9296	2.1632	2.1632	3.9296	3.9296	2.1632	4.2969	4.2969		4.2969	4.9709	4.1392	2.4914	2.4914	2.4914	2.4914	4.9709	4.1392	4.1392	4.9709	2.4914	2.4914
H14	3.4609	3.4609	3.4609	1.0952	3.9296	2.1632	3.9296	2.1632	2.1632	3.9296	4.2969	4.2969	4.2969		2.4914	2.4914	4.1392	4.9709	4.9709	4.1392	2.4914	2.4914	4.9709	4.1392	2.4914	2.4914
H15	2.1691	3.3292	3.9379	2.1691	2.7512	3.4620	3.4620	2.7512	1.0956	4.2842	2.4914	4.1392	4.9709	2.4914		1.7633	5.0007	5.0007	4.3060	3.7494	2.5427	3.7494	3.7494	2.5427	3.7494	4.3060
H16	2.1691	3.9379	3.3292	2.1691	3.4620	2.7512	2.7512	3.4620	1.0956	4.2842	2.4914	4.9709	4.1392	2.4914	1.7633		5.0007	5.0007	3.7494	2.5427	3.7494	4.3060	4.3060	3.7494	2.5427	3.7494
H17	3.9379	2.1691	2.1691	3.3292	3.4620	2.7512	3.4620	2.7512	4.2842	1.0956	4.9709	2.4914	2.4914	4.1392	5.0007	5.0007		1.7633	3.7494	4.3060	3.7494	2.5427	3.7494	4.3060	3.7494	2.5427
H18	3.3292	2.1691	2.1691	3.9379	2.7512	3.4620	2.7512	3.4620	4.2842	1.0956	4.1392	2.4914	2.4914	4.9709	5.0007	5.0007	1.7633		2.5427	3.7494	4.3060	3.7494	2.5427	3.7494	4.3060	3.7494
H19	2.1691	3.3292	2.1691	3.9379	2.7512	3.4620	1.0956	4.2842	3.4620	2.7512	2.4914	4.1392	2.4914	4.9709	4.3060	3.7494	3.7494	2.5427		1.7633	5.0007	5.0007	2.5427	3.7494	3.7494	4.3060
H20	2.1691	3.9379	2.1691	3.3292	3.4620	2.7512	1.0956	4.2842	2.7512	3.4620	2.4914	4.9709	2.4914	4.1392	3.7494	2.5427	4.3060	3.7494	1.7633		5.0007	5.0007	3.7494	4.3060	2.5427	3.7494
H21	3.3292	2.1691	3.9379	2.1691	2.7512	3.4620	4.2842	1.0956	2.7512	3.4620	4.1392	2.4914	4.9709	2.4914	2.5427	3.7494	3.7494	4.3060	5.0007	5.0007		1.7633	3.7494	2.5427	4.3060	3.7494
H22	3.9379	2.1691	3.3292	2.1691	3.4620	2.7512	4.2842	1.0956	3.4620	2.7512	4.9709	2.4914	4.1392	2.4914	3.7494	4.3060	2.5427	3.7494	5.0007	5.0007	1.7633		4.3060	3.7494	3.7494	2.5427
H23	2.1691	2.1691	3.3292	3.9379	1.0956	4.2842	2.7512	3.4620	3.4620	2.7512	2.4914	2.4914	4.1392	4.9709	3.7494	4.3060	3.7494	2.5427	2.5427	3.7494	3.7494	4.3060		1.7633	5.0007	5.0007
H24	2.1691	2.1691	3.9379	3.3292	1.0956	4.2842	3.4620	2.7512	2.7512	3.4620	2.4914	2.4914	4.9709	4.1392	2.5427	3.7494	4.3060	3.7494	3.7494	4.3060	2.5427	3.7494	1.7633		5.0007	5.0007
H25	3.3292	3.9379	2.1691	2.1691	4.2842	1.0956	2.7512	3.4620	2.7512	3.4620	4.1392	4.9709	2.4914	2.4914	3.7494	2.5427	3.7494	4.3060	3.7494	2.5427	4.3060	3.7494	5.0007	5.0007		1.7633
H26	3.9379	3.3292	2.1691	2.1691	4.2842	1.0956	3.4620	2.7512	3.4620	2.7512	4.9709	4.1392	2.4914	2.4914	4.3060	3.7494	2.5427	3.7494	4.3060	3.7494	3.7494	2.5427	5.0007	5.0007	1.7633

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.636	C1	C5	H23	110.000
C1	C5	H24	110.000	C1	C7	C3	109.636
C1	C7	H19	110.000	C1	C7	H20	110.000
C1	C9	C4	109.636	C1	C9	H15	110.000
C1	C9	H16	110.000	C2	C5	H23	110.000
C2	C5	H24	110.000	C2	C8	C4	109.636
C2	C8	H21	110.000	C2	C8	H22	110.000
C2	C10	C3	109.636	C2	C10	H17	110.000
C2	C10	H18	110.000	C3	C6	C4	109.636
C3	C6	H25	110.000	C3	C6	H26	110.000
C3	C7	H19	110.000	C3	C7	H20	110.000
C3	C10	H17	110.000	C3	C10	H18	110.000
C4	C6	H25	110.000	C4	C6	H26	110.000
C4	C8	H21	110.000	C4	C8	H22	110.000
C4	C9	H15	110.000	C4	C9	H16	110.000
C5	C1	C7	109.389	C5	C1	C9	109.389
C5	C1	H11	109.554	C5	C2	C8	109.389
C5	C2	C10	109.389	C5	C2	H12	109.554
C6	C3	C7	109.389	C6	C3	C10	109.389
C6	C3	H13	109.554	C6	C4	C8	109.389
C6	C4	C9	109.389	C6	C4	H14	109.554
C7	C1	C9	109.389	C7	C1	H11	109.554
C7	C3	C10	109.389	C7	C3	H13	109.554
C8	C2	C10	109.389	C8	C2	H12	109.554
C8	C4	C9	109.389	C8	C4	H14	109.554
C9	C1	H11	109.554	C9	C4	H14	109.554
C10	C2	H12	109.554	C10	C3	H13	109.554
H15	C9	H16	107.173	H17	C10	H18	107.173
H19	C7	H20	107.173	H21	C8	H22	107.173
H23	C5	H24	107.173	H25	C6	H26	107.173

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2/6-31+G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)