CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-389.518229
Energy at 298.15K	-389.539313
HF Energy	-388.049851
Nuclear repulsion energy	599.516108

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3127	2922	0.00
2	A₁	3097	2894	0.00
3	A₁	1566	1463	0.00
4	A₁	1071	1001	0.00
5	A₁	785	734	0.00
6	A₂	1155	1079	0.00
7	E	3098	2895	0.00
7	E	3098	2895	0.00
8	E	1528	1428	0.00
8	E	1528	1428	0.00
9	E	1448	1353	0.00
9	E	1448	1353	0.00
10	E	1272	1188	0.00
10	E	1272	1188	0.00
11	E	952	890	0.00
11	E	952	890	0.00
12	E	405	378	0.00
12	E	405	378	0.00
13	T₁	3154	2947	0.00
13	T₁	3154	2947	0.00
13	T₁	3154	2947	0.00
14	T₁	1385	1294	0.00
14	T₁	1385	1294	0.00
14	T₁	1385	1294	0.00
15	T₁	1361	1272	0.00
15	T₁	1361	1272	0.00
15	T₁	1361	1272	0.00
16	T₁	1156	1081	0.00
16	T₁	1156	1081	0.00
16	T₁	1156	1081	0.00
17	T₁	1096	1025	0.00
17	T₁	1096	1025	0.00
17	T₁	1096	1025	0.00
18	T₁	916	856	0.00
18	T₁	916	856	0.00
18	T₁	916	856	0.00
19	T₁	317	296	0.00
19	T₁	317	296	0.00
19	T₁	317	296	0.00
20	T₂	3159	2952	66.72
20	T₂	3159	2952	66.72
20	T₂	3159	2952	66.72
21	T₂	3120	2916	102.73
21	T₂	3120	2916	102.73
21	T₂	3120	2916	102.73
22	T₂	3098	2895	33.56
22	T₂	3098	2895	33.56
22	T₂	3098	2895	33.56
23	T₂	1543	1441	8.53
23	T₂	1543	1441	8.53
23	T₂	1543	1441	8.53
24	T₂	1426	1333	0.02
24	T₂	1426	1333	0.02
24	T₂	1426	1333	0.02
25	T₂	1384	1293	0.12
25	T₂	1384	1293	0.12
25	T₂	1384	1293	0.12
26	T₂	1146	1071	2.46
26	T₂	1146	1071	2.46
26	T₂	1146	1071	2.46
27	T₂	1009	943	1.37
27	T₂	1009	943	1.37
27	T₂	1009	943	1.37
28	T₂	832	778	0.24
28	T₂	832	778	0.24
28	T₂	832	778	0.24
29	T₂	657	614	0.07
29	T₂	657	614	0.07
29	T₂	657	614	0.07
30	T₂	450	420	0.15
30	T₂	450	420	0.15
30	T₂	450	420	0.15

Unscaled Zero Point Vibrational Energy (zpe) 54915.9 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 51313.5 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=FULL/6-31G**

A	B	C
0.05675	0.05675	0.05675

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	0.885	0.885
C2	-0.885	-0.885	0.885
C3	-0.885	0.885	-0.885
C4	0.885	-0.885	-0.885
C5	0.000	0.000	1.767
C6	0.000	0.000	-1.767
C7	0.000	1.767	0.000
C8	0.000	-1.767	0.000
C9	1.767	0.000	0.000
C10	-1.767	0.000	0.000
H11	1.517	1.517	1.517
H12	-1.517	-1.517	1.517
H13	-1.517	1.517	-1.517
H14	1.517	-1.517	-1.517
H15	2.417	-0.622	0.622
H16	2.417	0.622	-0.622
H17	-2.417	-0.622	-0.622
H18	-2.417	0.622	0.622
H19	-0.622	2.417	0.622
H20	0.622	2.417	-0.622
H21	0.622	-2.417	0.622
H22	-0.622	-2.417	-0.622
H23	-0.622	0.622	2.417
H24	0.622	-0.622	2.417
H25	0.622	0.622	-2.417
H26	-0.622	-0.622	-2.417

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		2.5039	2.5039	2.5039	1.5315	2.9333	1.5315	2.9333	1.5315	2.9333	1.0934	3.4548	3.4548	3.4548	2.1649	2.1649	3.9303	3.3227	2.1649	2.1649	3.3227	3.9303	2.1649	2.1649	3.3227	3.9303
C2	2.5039		2.5039	2.5039	1.5315	2.9333	2.9333	1.5315	2.9333	1.5315	3.4548	1.0934	3.4548	3.4548	3.3227	3.9303	2.1649	2.1649	3.3227	3.9303	2.1649	2.1649	2.1649	2.1649	3.9303	3.3227
C3	2.5039	2.5039		2.5039	2.9333	1.5315	1.5315	2.9333	2.9333	1.5315	3.4548	3.4548	1.0934	3.4548	3.9303	3.3227	2.1649	2.1649	2.1649	2.1649	3.9303	3.3227	3.3227	3.9303	2.1649	2.1649
C4	2.5039	2.5039	2.5039		2.9333	1.5315	2.9333	1.5315	1.5315	2.9333	3.4548	3.4548	3.4548	1.0934	2.1649	2.1649	3.3227	3.9303	3.9303	3.3227	2.1649	2.1649	3.9303	3.3227	2.1649	2.1649
C5	1.5315	1.5315	2.9333	2.9333		3.5349	2.4995	2.4995	2.4995	2.4995	2.1593	2.1593	3.9223	3.9223	2.7456	3.4551	3.4551	2.7456	2.7456	3.4551	2.7456	3.4551	1.0935	1.0935	4.2755	4.2755
C6	2.9333	2.9333	1.5315	1.5315	3.5349		2.4995	2.4995	2.4995	2.4995	3.9223	3.9223	2.1593	2.1593	3.4551	2.7456	2.7456	3.4551	3.4551	2.7456	3.4551	2.7456	4.2755	4.2755	1.0935	1.0935
C7	1.5315	2.9333	1.5315	2.9333	2.4995	2.4995		3.5349	2.4995	2.4995	2.1593	3.9223	2.1593	3.9223	3.4551	2.7456	3.4551	2.7456	1.0935	1.0935	4.2755	4.2755	2.7456	3.4551	2.7456	3.4551
C8	2.9333	1.5315	2.9333	1.5315	2.4995	2.4995	3.5349		2.4995	2.4995	3.9223	2.1593	3.9223	2.1593	2.7456	3.4551	2.7456	3.4551	4.2755	4.2755	1.0935	1.0935	3.4551	2.7456	3.4551	2.7456
C9	1.5315	2.9333	2.9333	1.5315	2.4995	2.4995	2.4995	2.4995		3.5349	2.1593	3.9223	3.9223	2.1593	1.0935	1.0935	4.2755	4.2755	3.4551	2.7456	2.7456	3.4551	3.4551	2.7456	2.7456	3.4551
C10	2.9333	1.5315	1.5315	2.9333	2.4995	2.4995	2.4995	2.4995	3.5349		3.9223	2.1593	2.1593	3.9223	4.2755	4.2755	1.0935	1.0935	2.7456	3.4551	3.4551	2.7456	2.7456	3.4551	3.4551	2.7456
H11	1.0934	3.4548	3.4548	3.4548	2.1593	3.9223	2.1593	3.9223	2.1593	3.9223		4.2894	4.2894	4.2894	2.4868	2.4868	4.9617	4.1314	2.4868	2.4868	4.1314	4.9617	2.4868	2.4868	4.1314	4.9617
H12	3.4548	1.0934	3.4548	3.4548	2.1593	3.9223	3.9223	2.1593	3.9223	2.1593	4.2894		4.2894	4.2894	4.1314	4.9617	2.4868	2.4868	4.1314	4.9617	2.4868	2.4868	2.4868	2.4868	4.9617	4.1314
H13	3.4548	3.4548	1.0934	3.4548	3.9223	2.1593	2.1593	3.9223	3.9223	2.1593	4.2894	4.2894		4.2894	4.9617	4.1314	2.4868	2.4868	2.4868	2.4868	4.9617	4.1314	4.1314	4.9617	2.4868	2.4868
H14	3.4548	3.4548	3.4548	1.0934	3.9223	2.1593	3.9223	2.1593	2.1593	3.9223	4.2894	4.2894	4.2894		2.4868	2.4868	4.1314	4.9617	4.9617	4.1314	2.4868	2.4868	4.9617	4.1314	2.4868	2.4868
H15	2.1649	3.3227	3.9303	2.1649	2.7456	3.4551	3.4551	2.7456	1.0935	4.2755	2.4868	4.1314	4.9617	2.4868		1.7600	4.9907	4.9907	4.2975	3.7420	2.5375	3.7420	3.7420	2.5375	3.7420	4.2975
H16	2.1649	3.9303	3.3227	2.1649	3.4551	2.7456	2.7456	3.4551	1.0935	4.2755	2.4868	4.9617	4.1314	2.4868	1.7600		4.9907	4.9907	3.7420	2.5375	3.7420	4.2975	4.2975	3.7420	2.5375	3.7420
H17	3.9303	2.1649	2.1649	3.3227	3.4551	2.7456	3.4551	2.7456	4.2755	1.0935	4.9617	2.4868	2.4868	4.1314	4.9907	4.9907		1.7600	3.7420	4.2975	3.7420	2.5375	3.7420	4.2975	3.7420	2.5375
H18	3.3227	2.1649	2.1649	3.9303	2.7456	3.4551	2.7456	3.4551	4.2755	1.0935	4.1314	2.4868	2.4868	4.9617	4.9907	4.9907	1.7600		2.5375	3.7420	4.2975	3.7420	2.5375	3.7420	4.2975	3.7420
H19	2.1649	3.3227	2.1649	3.9303	2.7456	3.4551	1.0935	4.2755	3.4551	2.7456	2.4868	4.1314	2.4868	4.9617	4.2975	3.7420	3.7420	2.5375		1.7600	4.9907	4.9907	2.5375	3.7420	3.7420	4.2975
H20	2.1649	3.9303	2.1649	3.3227	3.4551	2.7456	1.0935	4.2755	2.7456	3.4551	2.4868	4.9617	2.4868	4.1314	3.7420	2.5375	4.2975	3.7420	1.7600		4.9907	4.9907	3.7420	4.2975	2.5375	3.7420
H21	3.3227	2.1649	3.9303	2.1649	2.7456	3.4551	4.2755	1.0935	2.7456	3.4551	4.1314	2.4868	4.9617	2.4868	2.5375	3.7420	3.7420	4.2975	4.9907	4.9907		1.7600	3.7420	2.5375	4.2975	3.7420
H22	3.9303	2.1649	3.3227	2.1649	3.4551	2.7456	4.2755	1.0935	3.4551	2.7456	4.9617	2.4868	4.1314	2.4868	3.7420	4.2975	2.5375	3.7420	4.9907	4.9907	1.7600		4.2975	3.7420	3.7420	2.5375
H23	2.1649	2.1649	3.3227	3.9303	1.0935	4.2755	2.7456	3.4551	3.4551	2.7456	2.4868	2.4868	4.1314	4.9617	3.7420	4.2975	3.7420	2.5375	2.5375	3.7420	3.7420	4.2975		1.7600	4.9907	4.9907
H24	2.1649	2.1649	3.9303	3.3227	1.0935	4.2755	3.4551	2.7456	2.7456	3.4551	2.4868	2.4868	4.9617	4.1314	2.5375	3.7420	4.2975	3.7420	3.7420	4.2975	2.5375	3.7420	1.7600		4.9907	4.9907
H25	3.3227	3.9303	2.1649	2.1649	4.2755	1.0935	2.7456	3.4551	2.7456	3.4551	4.1314	4.9617	2.4868	2.4868	3.7420	2.5375	3.7420	4.2975	3.7420	2.5375	4.2975	3.7420	4.9907	4.9907		1.7600
H26	3.9303	3.3227	2.1649	2.1649	4.2755	1.0935	3.4551	2.7456	3.4551	2.7456	4.9617	4.1314	2.4868	2.4868	4.2975	3.7420	2.5375	3.7420	4.2975	3.7420	3.7420	2.5375	4.9907	4.9907	1.7600

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.661	C1	C5	H23	109.993
C1	C5	H24	109.993	C1	C7	C3	109.661
C1	C7	H19	109.993	C1	C7	H20	109.993
C1	C9	C4	109.661	C1	C9	H15	109.993
C1	C9	H16	109.993	C2	C5	H23	109.993
C2	C5	H24	109.993	C2	C8	C4	109.661
C2	C8	H21	109.993	C2	C8	H22	109.993
C2	C10	C3	109.661	C2	C10	H17	109.993
C2	C10	H18	109.993	C3	C6	C4	109.661
C3	C6	H25	109.993	C3	C6	H26	109.993
C3	C7	H19	109.993	C3	C7	H20	109.993
C3	C10	H17	109.993	C3	C10	H18	109.993
C4	C6	H25	109.993	C4	C6	H26	109.993
C4	C8	H21	109.993	C4	C8	H22	109.993
C4	C9	H15	109.993	C4	C9	H16	109.993
C5	C1	C7	109.376	C5	C1	C9	109.376
C5	C1	H11	109.566	C5	C2	C8	109.376
C5	C2	C10	109.376	C5	C2	H12	109.566
C6	C3	C7	109.376	C6	C3	C10	109.376
C6	C3	H13	109.566	C6	C4	C8	109.376
C6	C4	C9	109.376	C6	C4	H14	109.566
C7	C1	C9	109.376	C7	C1	H11	109.566
C7	C3	C10	109.376	C7	C3	H13	109.566
C8	C2	C10	109.376	C8	C2	H12	109.566
C8	C4	C9	109.376	C8	C4	H14	109.566
C9	C1	H11	109.566	C9	C4	H14	109.566
C10	C2	H12	109.566	C10	C3	H13	109.566
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=FULL/6-31G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)