CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-389.458083
Energy at 298.15K	-389.479042
HF Energy	-388.050362
Nuclear repulsion energy	595.634844

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3088	2941	0.00
2	A₁	3053	2908	0.00
3	A₁	1501	1429	0.00
4	A₁	1051	1001	0.00
5	A₁	778	741	0.00
6	A₂	1125	1071	0.00
7	E	3055	2910	0.00
7	E	3055	2910	0.00
8	E	1463	1393	0.00
8	E	1463	1393	0.00
9	E	1410	1343	0.00
9	E	1410	1343	0.00
10	E	1239	1180	0.00
10	E	1239	1180	0.00
11	E	942	897	0.00
11	E	942	897	0.00
12	E	398	379	0.00
12	E	398	379	0.00
13	T₁	3110	2963	0.00
13	T₁	3110	2963	0.00
13	T₁	3110	2963	0.00
14	T₁	1342	1278	0.00
14	T₁	1342	1278	0.00
14	T₁	1342	1278	0.00
15	T₁	1331	1268	0.00
15	T₁	1331	1268	0.00
15	T₁	1331	1268	0.00
16	T₁	1129	1075	0.00
16	T₁	1129	1075	0.00
16	T₁	1129	1075	0.00
17	T₁	1082	1030	0.00
17	T₁	1082	1030	0.00
17	T₁	1082	1030	0.00
18	T₁	894	852	0.00
18	T₁	894	852	0.00
18	T₁	894	852	0.00
19	T₁	311	297	0.00
19	T₁	311	297	0.00
19	T₁	311	297	0.00
20	T₂	3115	2967	67.68
20	T₂	3115	2967	67.68
20	T₂	3115	2967	67.68
21	T₂	3081	2935	105.01
21	T₂	3081	2935	105.01
21	T₂	3081	2935	105.01
22	T₂	3054	2909	37.36
22	T₂	3054	2909	37.36
22	T₂	3054	2909	37.36
23	T₂	1478	1407	10.03
23	T₂	1478	1407	10.03
23	T₂	1478	1407	10.03
24	T₂	1383	1317	0.03
24	T₂	1383	1317	0.03
24	T₂	1383	1317	0.03
25	T₂	1351	1286	0.06
25	T₂	1351	1286	0.06
25	T₂	1351	1286	0.06
26	T₂	1124	1070	2.37
26	T₂	1124	1070	2.37
26	T₂	1124	1070	2.37
27	T₂	994	947	1.28
27	T₂	994	947	1.28
27	T₂	994	947	1.28
28	T₂	825	786	0.39
28	T₂	825	786	0.39
28	T₂	825	786	0.39
29	T₂	644	613	0.02
29	T₂	644	613	0.02
29	T₂	644	613	0.02
30	T₂	443	422	0.15
30	T₂	443	422	0.15
30	T₂	443	422	0.15

Unscaled Zero Point Vibrational Energy (zpe) 53837.8 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 51280.5 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/cc-pVDZ

A	B	C
0.05607	0.05607	0.05607

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.890	0.890	0.890
C2	-0.890	-0.890	0.890
C3	-0.890	0.890	-0.890
C4	0.890	-0.890	-0.890
C5	0.000	0.000	1.777
C6	0.000	0.000	-1.777
C7	0.000	1.777	0.000
C8	0.000	-1.777	0.000
C9	1.777	0.000	0.000
C10	-1.777	0.000	0.000
H11	1.529	1.529	1.529
H12	-1.529	-1.529	1.529
H13	-1.529	1.529	-1.529
H14	1.529	-1.529	-1.529
H15	2.434	-0.630	0.630
H16	2.434	0.630	-0.630
H17	-2.434	-0.630	-0.630
H18	-2.434	0.630	0.630
H19	-0.630	2.434	0.630
H20	0.630	2.434	-0.630
H21	0.630	-2.434	0.630
H22	-0.630	-2.434	-0.630
H23	-0.630	0.630	2.434
H24	0.630	-0.630	2.434
H25	0.630	0.630	-2.434
H26	-0.630	-0.630	-2.434

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		2.5180	2.5180	2.5180	1.5399	2.9494	1.5399	2.9494	1.5399	2.9494	1.1062	3.4803	3.4803	3.4803	2.1821	2.1821	3.9587	3.3445	2.1821	2.1821	3.3445	3.9587	2.1821	2.1821	3.3445	3.9587
C2	2.5180		2.5180	2.5180	1.5399	2.9494	2.9494	1.5399	2.9494	1.5399	3.4803	1.1062	3.4803	3.4803	3.3445	3.9587	2.1821	2.1821	3.3445	3.9587	2.1821	2.1821	2.1821	2.1821	3.9587	3.3445
C3	2.5180	2.5180		2.5180	2.9494	1.5399	1.5399	2.9494	2.9494	1.5399	3.4803	3.4803	1.1062	3.4803	3.9587	3.3445	2.1821	2.1821	2.1821	2.1821	3.9587	3.3445	3.3445	3.9587	2.1821	2.1821
C4	2.5180	2.5180	2.5180		2.9494	1.5399	2.9494	1.5399	1.5399	2.9494	3.4803	3.4803	3.4803	1.1062	2.1821	2.1821	3.3445	3.9587	3.9587	3.3445	2.1821	2.1821	3.9587	3.3445	2.1821	2.1821
C5	1.5399	1.5399	2.9494	2.9494		3.5538	2.5129	2.5129	2.5129	2.5129	2.1764	2.1764	3.9501	3.9501	2.7634	3.4804	3.4804	2.7634	2.7634	3.4804	2.7634	3.4804	1.1068	1.1068	4.3040	4.3040
C6	2.9494	2.9494	1.5399	1.5399	3.5538		2.5129	2.5129	2.5129	2.5129	3.9501	3.9501	2.1764	2.1764	3.4804	2.7634	2.7634	3.4804	3.4804	2.7634	3.4804	2.7634	4.3040	4.3040	1.1068	1.1068
C7	1.5399	2.9494	1.5399	2.9494	2.5129	2.5129		3.5538	2.5129	2.5129	2.1764	3.9501	2.1764	3.9501	3.4804	2.7634	3.4804	2.7634	1.1068	1.1068	4.3040	4.3040	2.7634	3.4804	2.7634	3.4804
C8	2.9494	1.5399	2.9494	1.5399	2.5129	2.5129	3.5538		2.5129	2.5129	3.9501	2.1764	3.9501	2.1764	2.7634	3.4804	2.7634	3.4804	4.3040	4.3040	1.1068	1.1068	3.4804	2.7634	3.4804	2.7634
C9	1.5399	2.9494	2.9494	1.5399	2.5129	2.5129	2.5129	2.5129		3.5538	2.1764	3.9501	3.9501	2.1764	1.1068	1.1068	4.3040	4.3040	3.4804	2.7634	2.7634	3.4804	3.4804	2.7634	2.7634	3.4804
C10	2.9494	1.5399	1.5399	2.9494	2.5129	2.5129	2.5129	2.5129	3.5538		3.9501	2.1764	2.1764	3.9501	4.3040	4.3040	1.1068	1.1068	2.7634	3.4804	3.4804	2.7634	2.7634	3.4804	3.4804	2.7634
H11	1.1062	3.4803	3.4803	3.4803	2.1764	3.9501	2.1764	3.9501	2.1764	3.9501		4.3244	4.3244	4.3244	2.5075	2.5075	5.0024	4.1618	2.5075	2.5075	4.1618	5.0024	2.5075	2.5075	4.1618	5.0024
H12	3.4803	1.1062	3.4803	3.4803	2.1764	3.9501	3.9501	2.1764	3.9501	2.1764	4.3244		4.3244	4.3244	4.1618	5.0024	2.5075	2.5075	4.1618	5.0024	2.5075	2.5075	2.5075	2.5075	5.0024	4.1618
H13	3.4803	3.4803	1.1062	3.4803	3.9501	2.1764	2.1764	3.9501	3.9501	2.1764	4.3244	4.3244		4.3244	5.0024	4.1618	2.5075	2.5075	2.5075	2.5075	5.0024	4.1618	4.1618	5.0024	2.5075	2.5075
H14	3.4803	3.4803	3.4803	1.1062	3.9501	2.1764	3.9501	2.1764	2.1764	3.9501	4.3244	4.3244	4.3244		2.5075	2.5075	4.1618	5.0024	5.0024	4.1618	2.5075	2.5075	5.0024	4.1618	2.5075	2.5075
H15	2.1821	3.3445	3.9587	2.1821	2.7634	3.4804	3.4804	2.7634	1.1068	4.3040	2.5075	4.1618	5.0024	2.5075		1.7814	5.0282	5.0282	4.3328	3.7720	2.5513	3.7720	3.7720	2.5513	3.7720	4.3328
H16	2.1821	3.9587	3.3445	2.1821	3.4804	2.7634	2.7634	3.4804	1.1068	4.3040	2.5075	5.0024	4.1618	2.5075	1.7814		5.0282	5.0282	3.7720	2.5513	3.7720	4.3328	4.3328	3.7720	2.5513	3.7720
H17	3.9587	2.1821	2.1821	3.3445	3.4804	2.7634	3.4804	2.7634	4.3040	1.1068	5.0024	2.5075	2.5075	4.1618	5.0282	5.0282		1.7814	3.7720	4.3328	3.7720	2.5513	3.7720	4.3328	3.7720	2.5513
H18	3.3445	2.1821	2.1821	3.9587	2.7634	3.4804	2.7634	3.4804	4.3040	1.1068	4.1618	2.5075	2.5075	5.0024	5.0282	5.0282	1.7814		2.5513	3.7720	4.3328	3.7720	2.5513	3.7720	4.3328	3.7720
H19	2.1821	3.3445	2.1821	3.9587	2.7634	3.4804	1.1068	4.3040	3.4804	2.7634	2.5075	4.1618	2.5075	5.0024	4.3328	3.7720	3.7720	2.5513		1.7814	5.0282	5.0282	2.5513	3.7720	3.7720	4.3328
H20	2.1821	3.9587	2.1821	3.3445	3.4804	2.7634	1.1068	4.3040	2.7634	3.4804	2.5075	5.0024	2.5075	4.1618	3.7720	2.5513	4.3328	3.7720	1.7814		5.0282	5.0282	3.7720	4.3328	2.5513	3.7720
H21	3.3445	2.1821	3.9587	2.1821	2.7634	3.4804	4.3040	1.1068	2.7634	3.4804	4.1618	2.5075	5.0024	2.5075	2.5513	3.7720	3.7720	4.3328	5.0282	5.0282		1.7814	3.7720	2.5513	4.3328	3.7720
H22	3.9587	2.1821	3.3445	2.1821	3.4804	2.7634	4.3040	1.1068	3.4804	2.7634	5.0024	2.5075	4.1618	2.5075	3.7720	4.3328	2.5513	3.7720	5.0282	5.0282	1.7814		4.3328	3.7720	3.7720	2.5513
H23	2.1821	2.1821	3.3445	3.9587	1.1068	4.3040	2.7634	3.4804	3.4804	2.7634	2.5075	2.5075	4.1618	5.0024	3.7720	4.3328	3.7720	2.5513	2.5513	3.7720	3.7720	4.3328		1.7814	5.0282	5.0282
H24	2.1821	2.1821	3.9587	3.3445	1.1068	4.3040	3.4804	2.7634	2.7634	3.4804	2.5075	2.5075	5.0024	4.1618	2.5513	3.7720	4.3328	3.7720	3.7720	4.3328	2.5513	3.7720	1.7814		5.0282	5.0282
H25	3.3445	3.9587	2.1821	2.1821	4.3040	1.1068	2.7634	3.4804	2.7634	3.4804	4.1618	5.0024	2.5075	2.5075	3.7720	2.5513	3.7720	4.3328	3.7720	2.5513	4.3328	3.7720	5.0282	5.0282		1.7814
H26	3.9587	3.3445	2.1821	2.1821	4.3040	1.1068	3.4804	2.7634	3.4804	2.7634	5.0024	4.1618	2.5075	2.5075	4.3328	3.7720	2.5513	3.7720	4.3328	3.7720	3.7720	2.5513	5.0282	5.0282	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	109.690	C1	C5	H23	109.985
C1	C5	H24	109.985	C1	C7	C3	109.690
C1	C7	H19	109.985	C1	C7	H20	109.985
C1	C9	C4	109.690	C1	C9	H15	109.985
C1	C9	H16	109.985	C2	C5	H23	109.985
C2	C5	H24	109.985	C2	C8	C4	109.690
C2	C8	H21	109.985	C2	C8	H22	109.985
C2	C10	C3	109.690	C2	C10	H17	109.985
C2	C10	H18	109.985	C3	C6	C4	109.690
C3	C6	H25	109.985	C3	C6	H26	109.985
C3	C7	H19	109.985	C3	C7	H20	109.985
C3	C10	H17	109.985	C3	C10	H18	109.985
C4	C6	H25	109.985	C4	C6	H26	109.985
C4	C8	H21	109.985	C4	C8	H22	109.985
C4	C9	H15	109.985	C4	C9	H16	109.985
C5	C1	C7	109.362	C5	C1	C9	109.362
C5	C1	H11	109.581	C5	C2	C8	109.362
C5	C2	C10	109.362	C5	C2	H12	109.581
C6	C3	C7	109.362	C6	C3	C10	109.362
C6	C3	H13	109.581	C6	C4	C8	109.362
C6	C4	C9	109.362	C6	C4	H14	109.581
C7	C1	C9	109.362	C7	C1	H11	109.581
C7	C3	C10	109.362	C7	C3	H13	109.581
C8	C2	C10	109.362	C8	C2	H12	109.581
C8	C4	C9	109.362	C8	C4	H14	109.581
C9	C1	H11	109.581	C9	C4	H14	109.581
C10	C2	H12	109.581	C10	C3	H13	109.581
H15	C9	H16	107.176	H17	C10	H18	107.176
H19	C7	H20	107.176	H21	C8	H22	107.176
H23	C5	H24	107.176	H25	C6	H26	107.176

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2/cc-pVDZ

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2/cc-pVDZ

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)