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	-389.416716
Energy at 298.15K	-389.437812
HF Energy	-388.024838
Nuclear repulsion energy	596.660929

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	3083	2918	0.00
2	A₁	3052	2889	0.00
3	A₁	1573	1489	0.00
4	A₁	1081	1023	0.00
5	A₁	783	741	0.00
6	A₂	1155	1093	0.00
7	E	3053	2889	0.00
7	E	3053	2889	0.00
8	E	1537	1454	0.00
8	E	1537	1454	0.00
9	E	1452	1374	0.00
9	E	1452	1374	0.00
10	E	1270	1202	0.00
10	E	1270	1202	0.00
11	E	948	897	0.00
11	E	948	897	0.00
12	E	409	387	0.00
12	E	409	387	0.00
13	T₁	3095	2929	0.00
13	T₁	3095	2929	0.00
13	T₁	3095	2929	0.00
14	T₁	1391	1316	0.00
14	T₁	1391	1316	0.00
14	T₁	1391	1316	0.00
15	T₁	1367	1294	0.00
15	T₁	1367	1294	0.00
15	T₁	1367	1294	0.00
16	T₁	1164	1102	0.00
16	T₁	1164	1102	0.00
16	T₁	1164	1102	0.00
17	T₁	1093	1035	0.00
17	T₁	1093	1035	0.00
17	T₁	1093	1035	0.00
18	T₁	922	873	0.00
18	T₁	922	873	0.00
18	T₁	922	873	0.00
19	T₁	321	304	0.00
19	T₁	321	304	0.00
19	T₁	321	304	0.00
20	T₂	3101	2935	74.27
20	T₂	3101	2935	74.27
20	T₂	3101	2935	74.27
21	T₂	3073	2908	114.79
21	T₂	3073	2908	114.79
21	T₂	3073	2908	114.79
22	T₂	3053	2889	22.14
22	T₂	3053	2889	22.14
22	T₂	3053	2889	22.14
23	T₂	1550	1468	10.40
23	T₂	1550	1468	10.40
23	T₂	1550	1468	10.40
24	T₂	1431	1355	0.08
24	T₂	1431	1355	0.08
24	T₂	1431	1355	0.08
25	T₂	1397	1322	0.20
25	T₂	1397	1322	0.20
25	T₂	1397	1322	0.20
26	T₂	1149	1088	3.25
26	T₂	1149	1088	3.25
26	T₂	1149	1088	3.25
27	T₂	1009	955	1.48
27	T₂	1009	955	1.48
27	T₂	1009	955	1.48
28	T₂	829	784	0.34
28	T₂	829	784	0.34
28	T₂	829	784	0.34
29	T₂	664	629	0.04
29	T₂	664	629	0.04
29	T₂	664	629	0.04
30	T₂	455	431	0.07
30	T₂	455	431	0.07
30	T₂	455	431	0.07

Unscaled Zero Point Vibrational Energy (zpe) 54627.8 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 51705.3 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
0.05623	0.05623	0.05623

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	0.889	0.889	0.889
C2	-0.889	-0.889	0.889
C3	-0.889	0.889	-0.889
C4	0.889	-0.889	-0.889
C5	0.000	0.000	1.775
C6	0.000	0.000	-1.775
C7	0.000	1.775	0.000
C8	0.000	-1.775	0.000
C9	1.775	0.000	0.000
C10	-1.775	0.000	0.000
H11	1.524	1.524	1.524
H12	-1.524	-1.524	1.524
H13	-1.524	1.524	-1.524
H14	1.524	-1.524	-1.524
H15	2.430	-0.625	0.625
H16	2.430	0.625	-0.625
H17	-2.430	-0.625	-0.625
H18	-2.430	0.625	0.625
H19	-0.625	2.430	0.625
H20	0.625	2.430	-0.625
H21	0.625	-2.430	0.625
H22	-0.625	-2.430	-0.625
H23	-0.625	0.625	2.430
H24	0.625	-0.625	2.430
H25	0.625	0.625	-2.430
H26	-0.625	-0.625	-2.430

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		2.5156	2.5156	2.5156	1.5383	2.9464	1.5383	2.9464	1.5383	2.9464	1.1000	3.4723	3.4723	3.4723	2.1766	2.1766	3.9505	3.3405	2.1766	2.1766	3.3405	3.9505	2.1766	2.1766	3.3405	3.9505
C2	2.5156		2.5156	2.5156	1.5383	2.9464	2.9464	1.5383	2.9464	1.5383	3.4723	1.1000	3.4723	3.4723	3.3405	3.9505	2.1766	2.1766	3.3405	3.9505	2.1766	2.1766	2.1766	2.1766	3.9505	3.3405
C3	2.5156	2.5156		2.5156	2.9464	1.5383	1.5383	2.9464	2.9464	1.5383	3.4723	3.4723	1.1000	3.4723	3.9505	3.3405	2.1766	2.1766	2.1766	2.1766	3.9505	3.3405	3.3405	3.9505	2.1766	2.1766
C4	2.5156	2.5156	2.5156		2.9464	1.5383	2.9464	1.5383	1.5383	2.9464	3.4723	3.4723	3.4723	1.1000	2.1766	2.1766	3.3405	3.9505	3.9505	3.3405	2.1766	2.1766	3.9505	3.3405	2.1766	2.1766
C5	1.5383	1.5383	2.9464	2.9464		3.5500	2.5102	2.5102	2.5102	2.5102	2.1705	2.1705	3.9414	3.9414	2.7602	3.4723	3.4723	2.7602	2.7602	3.4723	2.7602	3.4723	1.1003	1.1003	4.2970	4.2970
C6	2.9464	2.9464	1.5383	1.5383	3.5500		2.5102	2.5102	2.5102	2.5102	3.9414	3.9414	2.1705	2.1705	3.4723	2.7602	2.7602	3.4723	3.4723	2.7602	3.4723	2.7602	4.2970	4.2970	1.1003	1.1003
C7	1.5383	2.9464	1.5383	2.9464	2.5102	2.5102		3.5500	2.5102	2.5102	2.1705	3.9414	2.1705	3.9414	3.4723	2.7602	3.4723	2.7602	1.1003	1.1003	4.2970	4.2970	2.7602	3.4723	2.7602	3.4723
C8	2.9464	1.5383	2.9464	1.5383	2.5102	2.5102	3.5500		2.5102	2.5102	3.9414	2.1705	3.9414	2.1705	2.7602	3.4723	2.7602	3.4723	4.2970	4.2970	1.1003	1.1003	3.4723	2.7602	3.4723	2.7602
C9	1.5383	2.9464	2.9464	1.5383	2.5102	2.5102	2.5102	2.5102		3.5500	2.1705	3.9414	3.9414	2.1705	1.1003	1.1003	4.2970	4.2970	3.4723	2.7602	2.7602	3.4723	3.4723	2.7602	2.7602	3.4723
C10	2.9464	1.5383	1.5383	2.9464	2.5102	2.5102	2.5102	2.5102	3.5500		3.9414	2.1705	2.1705	3.9414	4.2970	4.2970	1.1003	1.1003	2.7602	3.4723	3.4723	2.7602	2.7602	3.4723	3.4723	2.7602
H11	1.1000	3.4723	3.4723	3.4723	2.1705	3.9414	2.1705	3.9414	2.1705	3.9414		4.3119	4.3119	4.3119	2.5000	2.5000	4.9881	4.1541	2.5000	2.5000	4.1541	4.9881	2.5000	2.5000	4.1541	4.9881
H12	3.4723	1.1000	3.4723	3.4723	2.1705	3.9414	3.9414	2.1705	3.9414	2.1705	4.3119		4.3119	4.3119	4.1541	4.9881	2.5000	2.5000	4.1541	4.9881	2.5000	2.5000	2.5000	2.5000	4.9881	4.1541
H13	3.4723	3.4723	1.1000	3.4723	3.9414	2.1705	2.1705	3.9414	3.9414	2.1705	4.3119	4.3119		4.3119	4.9881	4.1541	2.5000	2.5000	2.5000	2.5000	4.9881	4.1541	4.1541	4.9881	2.5000	2.5000
H14	3.4723	3.4723	3.4723	1.1000	3.9414	2.1705	3.9414	2.1705	2.1705	3.9414	4.3119	4.3119	4.3119		2.5000	2.5000	4.1541	4.9881	4.9881	4.1541	2.5000	2.5000	4.9881	4.1541	2.5000	2.5000
H15	2.1766	3.3405	3.9505	2.1766	2.7602	3.4723	3.4723	2.7602	1.1003	4.2970	2.5000	4.1541	4.9881	2.5000		1.7681	5.0185	5.0185	4.3208	3.7624	2.5527	3.7624	3.7624	2.5527	3.7624	4.3208
H16	2.1766	3.9505	3.3405	2.1766	3.4723	2.7602	2.7602	3.4723	1.1003	4.2970	2.5000	4.9881	4.1541	2.5000	1.7681		5.0185	5.0185	3.7624	2.5527	3.7624	4.3208	4.3208	3.7624	2.5527	3.7624
H17	3.9505	2.1766	2.1766	3.3405	3.4723	2.7602	3.4723	2.7602	4.2970	1.1003	4.9881	2.5000	2.5000	4.1541	5.0185	5.0185		1.7681	3.7624	4.3208	3.7624	2.5527	3.7624	4.3208	3.7624	2.5527
H18	3.3405	2.1766	2.1766	3.9505	2.7602	3.4723	2.7602	3.4723	4.2970	1.1003	4.1541	2.5000	2.5000	4.9881	5.0185	5.0185	1.7681		2.5527	3.7624	4.3208	3.7624	2.5527	3.7624	4.3208	3.7624
H19	2.1766	3.3405	2.1766	3.9505	2.7602	3.4723	1.1003	4.2970	3.4723	2.7602	2.5000	4.1541	2.5000	4.9881	4.3208	3.7624	3.7624	2.5527		1.7681	5.0185	5.0185	2.5527	3.7624	3.7624	4.3208
H20	2.1766	3.9505	2.1766	3.3405	3.4723	2.7602	1.1003	4.2970	2.7602	3.4723	2.5000	4.9881	2.5000	4.1541	3.7624	2.5527	4.3208	3.7624	1.7681		5.0185	5.0185	3.7624	4.3208	2.5527	3.7624
H21	3.3405	2.1766	3.9505	2.1766	2.7602	3.4723	4.2970	1.1003	2.7602	3.4723	4.1541	2.5000	4.9881	2.5000	2.5527	3.7624	3.7624	4.3208	5.0185	5.0185		1.7681	3.7624	2.5527	4.3208	3.7624
H22	3.9505	2.1766	3.3405	2.1766	3.4723	2.7602	4.2970	1.1003	3.4723	2.7602	4.9881	2.5000	4.1541	2.5000	3.7624	4.3208	2.5527	3.7624	5.0185	5.0185	1.7681		4.3208	3.7624	3.7624	2.5527
H23	2.1766	2.1766	3.3405	3.9505	1.1003	4.2970	2.7602	3.4723	3.4723	2.7602	2.5000	2.5000	4.1541	4.9881	3.7624	4.3208	3.7624	2.5527	2.5527	3.7624	3.7624	4.3208		1.7681	5.0185	5.0185
H24	2.1766	2.1766	3.9505	3.3405	1.1003	4.2970	3.4723	2.7602	2.7602	3.4723	2.5000	2.5000	4.9881	4.1541	2.5527	3.7624	4.3208	3.7624	3.7624	4.3208	2.5527	3.7624	1.7681		5.0185	5.0185
H25	3.3405	3.9505	2.1766	2.1766	4.2970	1.1003	2.7602	3.4723	2.7602	3.4723	4.1541	4.9881	2.5000	2.5000	3.7624	2.5527	3.7624	4.3208	3.7624	2.5527	4.3208	3.7624	5.0185	5.0185		1.7681
H26	3.9505	3.3405	2.1766	2.1766	4.2970	1.1003	3.4723	2.7602	3.4723	2.7602	4.9881	4.1541	2.5000	2.5000	4.3208	3.7624	2.5527	3.7624	4.3208	3.7624	3.7624	2.5527	5.0185	5.0185	1.7681

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.703	C1	C5	H23	110.045
C1	C5	H24	110.045	C1	C7	C3	109.703
C1	C7	H19	110.045	C1	C7	H20	110.045
C1	C9	C4	109.703	C1	C9	H15	110.045
C1	C9	H16	110.045	C2	C5	H23	110.045
C2	C5	H24	110.045	C2	C8	C4	109.703
C2	C8	H21	110.045	C2	C8	H22	110.045
C2	C10	C3	109.703	C2	C10	H17	110.045
C2	C10	H18	110.045	C3	C6	C4	109.703
C3	C6	H25	110.045	C3	C6	H26	110.045
C3	C7	H19	110.045	C3	C7	H20	110.045
C3	C10	H17	110.045	C3	C10	H18	110.045
C4	C6	H25	110.045	C4	C6	H26	110.045
C4	C8	H21	110.045	C4	C8	H22	110.045
C4	C9	H15	110.045	C4	C9	H16	110.045
C5	C1	C7	109.355	C5	C1	C9	109.355
C5	C1	H11	109.587	C5	C2	C8	109.355
C5	C2	C10	109.355	C5	C2	H12	109.587
C6	C3	C7	109.355	C6	C3	C10	109.355
C6	C3	H13	109.587	C6	C4	C8	109.355
C6	C4	C9	109.355	C6	C4	H14	109.587
C7	C1	C9	109.355	C7	C1	H11	109.587
C7	C3	C10	109.355	C7	C3	H13	109.587
C8	C2	C10	109.355	C8	C2	H12	109.587
C8	C4	C9	109.355	C8	C4	H14	109.587
C9	C1	H11	109.587	C9	C4	H14	109.587
C10	C2	H12	109.587	C10	C3	H13	109.587
H15	C9	H16	106.920	H17	C10	H18	106.920
H19	C7	H20	106.920	H21	C8	H22	106.920
H23	C5	H24	106.920	H25	C6	H26	106.920

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)