CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-389.663631
Energy at 298.15K	-389.684656
HF Energy	-388.089095
Nuclear repulsion energy	598.429224

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=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3080	2917	0.00
2	A₁	3050	2888	0.00
3	A₁	1556	1474	0.00
4	A₁	1059	1003	0.00
5	A₁	781	739	0.00
6	A₂	1145	1084	0.00
7	E	3051	2890	0.00
7	E	3051	2890	0.00
8	E	1516	1436	0.00
8	E	1516	1436	0.00
9	E	1430	1354	0.00
9	E	1430	1354	0.00
10	E	1260	1193	0.00
10	E	1260	1193	0.00
11	E	945	895	0.00
11	E	945	895	0.00
12	E	399	378	0.00
12	E	399	378	0.00
13	T₁	3102	2938	0.00
13	T₁	3102	2938	0.00
13	T₁	3102	2938	0.00
14	T₁	1366	1294	0.00
14	T₁	1366	1294	0.00
14	T₁	1366	1294	0.00
15	T₁	1348	1277	0.00
15	T₁	1348	1277	0.00
15	T₁	1348	1277	0.00
16	T₁	1140	1080	0.00
16	T₁	1140	1080	0.00
16	T₁	1140	1080	0.00
17	T₁	1088	1030	0.00
17	T₁	1088	1030	0.00
17	T₁	1088	1030	0.00
18	T₁	907	859	0.00
18	T₁	907	859	0.00
18	T₁	907	859	0.00
19	T₁	316	299	0.00
19	T₁	316	299	0.00
19	T₁	316	299	0.00
20	T₂	3107	2943	74.03
20	T₂	3107	2943	74.03
20	T₂	3107	2943	74.03
21	T₂	3073	2910	115.16
21	T₂	3073	2910	115.16
21	T₂	3073	2910	115.16
22	T₂	3051	2889	35.44
22	T₂	3051	2889	35.44
22	T₂	3051	2889	35.44
23	T₂	1531	1450	14.76
23	T₂	1531	1450	14.76
23	T₂	1531	1450	14.76
24	T₂	1403	1329	2.25
24	T₂	1403	1329	2.25
24	T₂	1403	1329	2.25
25	T₂	1364	1292	0.04
25	T₂	1364	1292	0.04
25	T₂	1364	1292	0.04
26	T₂	1130	1071	3.84
26	T₂	1130	1071	3.84
26	T₂	1130	1071	3.84
27	T₂	1001	948	2.69
27	T₂	1001	948	2.69
27	T₂	1001	948	2.69
28	T₂	826	782	0.88
28	T₂	826	782	0.88
28	T₂	826	782	0.88
29	T₂	650	616	0.02
29	T₂	650	616	0.02
29	T₂	650	616	0.02
30	T₂	451	427	0.06
30	T₂	451	427	0.06
30	T₂	451	427	0.06

Unscaled Zero Point Vibrational Energy (zpe) 54216.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 51348.7 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=FULL/6-311G*

A	B	C
0.05657	0.05657	0.05657

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

Geometric Data calculated at MP2=FULL/6-311G*

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	1.769
C6	0.000	0.000	-1.769
C7	0.000	1.769	0.000
C8	0.000	-1.769	0.000
C9	1.769	0.000	0.000
C10	-1.769	0.000	0.000
H11	1.521	1.521	1.521
H12	-1.521	-1.521	1.521
H13	-1.521	1.521	-1.521
H14	1.521	-1.521	-1.521
H15	2.423	-0.624	0.624
H16	2.423	0.624	-0.624
H17	-2.423	-0.624	-0.624
H18	-2.423	0.624	0.624
H19	-0.624	2.423	0.624
H20	0.624	2.423	-0.624
H21	0.624	-2.423	0.624
H22	-0.624	-2.423	-0.624
H23	-0.624	0.624	2.423
H24	0.624	-0.624	2.423
H25	0.624	0.624	-2.423
H26	-0.624	-0.624	-2.423

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		2.5079	2.5079	2.5079	1.5334	2.9371	1.5334	2.9371	1.5334	2.9371	1.0983	3.4632	3.4632	3.4632	2.1707	2.1707	3.9394	3.3309	2.1707	2.1707	3.3309	3.9394	2.1707	2.1707	3.3309	3.9394
C2	2.5079		2.5079	2.5079	1.5334	2.9371	2.9371	1.5334	2.9371	1.5334	3.4632	1.0983	3.4632	3.4632	3.3309	3.9394	2.1707	2.1707	3.3309	3.9394	2.1707	2.1707	2.1707	2.1707	3.9394	3.3309
C3	2.5079	2.5079		2.5079	2.9371	1.5334	1.5334	2.9371	2.9371	1.5334	3.4632	3.4632	1.0983	3.4632	3.9394	3.3309	2.1707	2.1707	2.1707	2.1707	3.9394	3.3309	3.3309	3.9394	2.1707	2.1707
C4	2.5079	2.5079	2.5079		2.9371	1.5334	2.9371	1.5334	1.5334	2.9371	3.4632	3.4632	3.4632	1.0983	2.1707	2.1707	3.3309	3.9394	3.9394	3.3309	2.1707	2.1707	3.9394	3.3309	2.1707	2.1707
C5	1.5334	1.5334	2.9371	2.9371		3.5385	2.5021	2.5021	2.5021	2.5021	2.1650	2.1650	3.9307	3.9307	2.7521	3.4623	3.4623	2.7521	2.7521	3.4623	2.7521	3.4623	1.0981	1.0981	4.2844	4.2844
C6	2.9371	2.9371	1.5334	1.5334	3.5385		2.5021	2.5021	2.5021	2.5021	3.9307	3.9307	2.1650	2.1650	3.4623	2.7521	2.7521	3.4623	3.4623	2.7521	3.4623	2.7521	4.2844	4.2844	1.0981	1.0981
C7	1.5334	2.9371	1.5334	2.9371	2.5021	2.5021		3.5385	2.5021	2.5021	2.1650	3.9307	2.1650	3.9307	3.4623	2.7521	3.4623	2.7521	1.0981	1.0981	4.2844	4.2844	2.7521	3.4623	2.7521	3.4623
C8	2.9371	1.5334	2.9371	1.5334	2.5021	2.5021	3.5385		2.5021	2.5021	3.9307	2.1650	3.9307	2.1650	2.7521	3.4623	2.7521	3.4623	4.2844	4.2844	1.0981	1.0981	3.4623	2.7521	3.4623	2.7521
C9	1.5334	2.9371	2.9371	1.5334	2.5021	2.5021	2.5021	2.5021		3.5385	2.1650	3.9307	3.9307	2.1650	1.0981	1.0981	4.2844	4.2844	3.4623	2.7521	2.7521	3.4623	3.4623	2.7521	2.7521	3.4623
C10	2.9371	1.5334	1.5334	2.9371	2.5021	2.5021	2.5021	2.5021	3.5385		3.9307	2.1650	2.1650	3.9307	4.2844	4.2844	1.0981	1.0981	2.7521	3.4623	3.4623	2.7521	2.7521	3.4623	3.4623	2.7521
H11	1.0983	3.4632	3.4632	3.4632	2.1650	3.9307	2.1650	3.9307	2.1650	3.9307		4.3014	4.3014	4.3014	2.4936	2.4936	4.9753	4.1432	2.4936	2.4936	4.1432	4.9753	2.4936	2.4936	4.1432	4.9753
H12	3.4632	1.0983	3.4632	3.4632	2.1650	3.9307	3.9307	2.1650	3.9307	2.1650	4.3014		4.3014	4.3014	4.1432	4.9753	2.4936	2.4936	4.1432	4.9753	2.4936	2.4936	2.4936	2.4936	4.9753	4.1432
H13	3.4632	3.4632	1.0983	3.4632	3.9307	2.1650	2.1650	3.9307	3.9307	2.1650	4.3014	4.3014		4.3014	4.9753	4.1432	2.4936	2.4936	2.4936	2.4936	4.9753	4.1432	4.1432	4.9753	2.4936	2.4936
H14	3.4632	3.4632	3.4632	1.0983	3.9307	2.1650	3.9307	2.1650	2.1650	3.9307	4.3014	4.3014	4.3014		2.4936	2.4936	4.1432	4.9753	4.9753	4.1432	2.4936	2.4936	4.9753	4.1432	2.4936	2.4936
H15	2.1707	3.3309	3.9394	2.1707	2.7521	3.4623	3.4623	2.7521	1.0981	4.2844	2.4936	4.1432	4.9753	2.4936		1.7640	5.0047	5.0047	4.3092	3.7522	2.5452	3.7522	3.7522	2.5452	3.7522	4.3092
H16	2.1707	3.9394	3.3309	2.1707	3.4623	2.7521	2.7521	3.4623	1.0981	4.2844	2.4936	4.9753	4.1432	2.4936	1.7640		5.0047	5.0047	3.7522	2.5452	3.7522	4.3092	4.3092	3.7522	2.5452	3.7522
H17	3.9394	2.1707	2.1707	3.3309	3.4623	2.7521	3.4623	2.7521	4.2844	1.0981	4.9753	2.4936	2.4936	4.1432	5.0047	5.0047		1.7640	3.7522	4.3092	3.7522	2.5452	3.7522	4.3092	3.7522	2.5452
H18	3.3309	2.1707	2.1707	3.9394	2.7521	3.4623	2.7521	3.4623	4.2844	1.0981	4.1432	2.4936	2.4936	4.9753	5.0047	5.0047	1.7640		2.5452	3.7522	4.3092	3.7522	2.5452	3.7522	4.3092	3.7522
H19	2.1707	3.3309	2.1707	3.9394	2.7521	3.4623	1.0981	4.2844	3.4623	2.7521	2.4936	4.1432	2.4936	4.9753	4.3092	3.7522	3.7522	2.5452		1.7640	5.0047	5.0047	2.5452	3.7522	3.7522	4.3092
H20	2.1707	3.9394	2.1707	3.3309	3.4623	2.7521	1.0981	4.2844	2.7521	3.4623	2.4936	4.9753	2.4936	4.1432	3.7522	2.5452	4.3092	3.7522	1.7640		5.0047	5.0047	3.7522	4.3092	2.5452	3.7522
H21	3.3309	2.1707	3.9394	2.1707	2.7521	3.4623	4.2844	1.0981	2.7521	3.4623	4.1432	2.4936	4.9753	2.4936	2.5452	3.7522	3.7522	4.3092	5.0047	5.0047		1.7640	3.7522	2.5452	4.3092	3.7522
H22	3.9394	2.1707	3.3309	2.1707	3.4623	2.7521	4.2844	1.0981	3.4623	2.7521	4.9753	2.4936	4.1432	2.4936	3.7522	4.3092	2.5452	3.7522	5.0047	5.0047	1.7640		4.3092	3.7522	3.7522	2.5452
H23	2.1707	2.1707	3.3309	3.9394	1.0981	4.2844	2.7521	3.4623	3.4623	2.7521	2.4936	2.4936	4.1432	4.9753	3.7522	4.3092	3.7522	2.5452	2.5452	3.7522	3.7522	4.3092		1.7640	5.0047	5.0047
H24	2.1707	2.1707	3.9394	3.3309	1.0981	4.2844	3.4623	2.7521	2.7521	3.4623	2.4936	2.4936	4.9753	4.1432	2.5452	3.7522	4.3092	3.7522	3.7522	4.3092	2.5452	3.7522	1.7640		5.0047	5.0047
H25	3.3309	3.9394	2.1707	2.1707	4.2844	1.0981	2.7521	3.4623	2.7521	3.4623	4.1432	4.9753	2.4936	2.4936	3.7522	2.5452	3.7522	4.3092	3.7522	2.5452	4.3092	3.7522	5.0047	5.0047		1.7640
H26	3.9394	3.3309	2.1707	2.1707	4.2844	1.0981	3.4623	2.7521	3.4623	2.7521	4.9753	4.1432	2.4936	2.4936	4.3092	3.7522	2.5452	3.7522	4.3092	3.7522	3.7522	2.5452	5.0047	5.0047	1.7640

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.722	C1	C5	H23	110.050
C1	C5	H24	110.050	C1	C7	C3	109.722
C1	C7	H19	110.050	C1	C7	H20	110.050
C1	C9	C4	109.722	C1	C9	H15	110.050
C1	C9	H16	110.050	C2	C5	H23	110.050
C2	C5	H24	110.050	C2	C8	C4	109.722
C2	C8	H21	110.050	C2	C8	H22	110.050
C2	C10	C3	109.722	C2	C10	H17	110.050
C2	C10	H18	110.050	C3	C6	C4	109.722
C3	C6	H25	110.050	C3	C6	H26	110.050
C3	C7	H19	110.050	C3	C7	H20	110.050
C3	C10	H17	110.050	C3	C10	H18	110.050
C4	C6	H25	110.050	C4	C6	H26	110.050
C4	C8	H21	110.050	C4	C8	H22	110.050
C4	C9	H15	110.050	C4	C9	H16	110.050
C5	C1	C7	109.346	C5	C1	C9	109.346
C5	C1	H11	109.597	C5	C2	C8	109.346
C5	C2	C10	109.346	C5	C2	H12	109.597
C6	C3	C7	109.346	C6	C3	C10	109.346
C6	C3	H13	109.597	C6	C4	C8	109.346
C6	C4	C9	109.346	C6	C4	H14	109.597
C7	C1	C9	109.346	C7	C1	H11	109.597
C7	C3	C10	109.346	C7	C3	H13	109.597
C8	C2	C10	109.346	C8	C2	H12	109.597
C8	C4	C9	109.346	C8	C4	H14	109.597
C9	C1	H11	109.597	C9	C4	H14	109.597
C10	C2	H12	109.597	C10	C3	H13	109.597
H15	C9	H16	106.878	H17	C10	H18	106.878
H19	C7	H20	106.878	H21	C8	H22	106.878
H23	C5	H24	106.878	H25	C6	H26	106.878

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)