CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-389.679800
Energy at 298.15K	-389.700753
HF Energy	-388.067181
Nuclear repulsion energy	598.801014

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2930	0.00
2	A₁	3073	2902	0.00
3	A₁	1533	1448	0.00
4	A₁	1054	995	0.00
5	A₁	779	736	0.00
6	A₂	1136	1073	0.00
7	E	3075	2904	0.00
7	E	3075	2904	0.00
8	E	1494	1412	0.00
8	E	1494	1412	0.00
9	E	1424	1345	0.00
9	E	1424	1345	0.00
10	E	1253	1183	0.00
10	E	1253	1183	0.00
11	E	945	892	0.00
11	E	945	892	0.00
12	E	398	376	0.00
12	E	398	376	0.00
13	T₁	3129	2955	0.00
13	T₁	3129	2955	0.00
13	T₁	3129	2955	0.00
14	T₁	1358	1283	0.00
14	T₁	1358	1283	0.00
14	T₁	1358	1283	0.00
15	T₁	1340	1266	0.00
15	T₁	1340	1266	0.00
15	T₁	1340	1266	0.00
16	T₁	1135	1072	0.00
16	T₁	1135	1072	0.00
16	T₁	1135	1072	0.00
17	T₁	1085	1025	0.00
17	T₁	1085	1025	0.00
17	T₁	1085	1025	0.00
18	T₁	901	851	0.00
18	T₁	901	851	0.00
18	T₁	901	851	0.00
19	T₁	309	292	0.00
19	T₁	309	292	0.00
19	T₁	309	292	0.00
20	T₂	3133	2959	52.36
20	T₂	3133	2959	52.36
20	T₂	3133	2959	52.36
21	T₂	3097	2925	83.24
21	T₂	3097	2925	83.24
21	T₂	3097	2925	83.24
22	T₂	3074	2904	28.55
22	T₂	3074	2904	28.55
22	T₂	3074	2904	28.55
23	T₂	1509	1425	9.00
23	T₂	1509	1425	9.00
23	T₂	1509	1425	9.00
24	T₂	1398	1321	0.04
24	T₂	1398	1321	0.04
24	T₂	1398	1321	0.04
25	T₂	1357	1281	0.28
25	T₂	1357	1281	0.28
25	T₂	1357	1281	0.28
26	T₂	1132	1069	2.60
26	T₂	1132	1069	2.60
26	T₂	1132	1069	2.60
27	T₂	998	943	1.61
27	T₂	998	943	1.61
27	T₂	998	943	1.61
28	T₂	826	781	0.39
28	T₂	826	781	0.39
28	T₂	826	781	0.39
29	T₂	643	607	0.00
29	T₂	643	607	0.00
29	T₂	643	607	0.00
30	T₂	440	416	0.05
30	T₂	440	416	0.05
30	T₂	440	416	0.05

Unscaled Zero Point Vibrational Energy (zpe) 54225.7 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 51216.1 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 MP2/6-31G(2df,p)

A	B	C
0.05662	0.05662	0.05662

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.886	0.886	0.886
C2	-0.886	-0.886	0.886
C3	-0.886	0.886	-0.886
C4	0.886	-0.886	-0.886
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	1.519	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	2.420	-0.624	0.624
H16	2.420	0.624	-0.624
H17	-2.420	-0.624	-0.624
H18	-2.420	0.624	0.624
H19	-0.624	2.420	0.624
H20	0.624	2.420	-0.624
H21	0.624	-2.420	0.624
H22	-0.624	-2.420	-0.624
H23	-0.624	0.624	2.420
H24	0.624	-0.624	2.420
H25	0.624	0.624	-2.420
H26	-0.624	-0.624	-2.420

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		2.5067	2.5067	2.5067	1.5331	2.9364	1.5331	2.9364	1.5331	2.9364	1.0951	3.4591	3.4591	3.4591	2.1680	2.1680	3.9356	3.3268	2.1680	2.1680	3.3268	3.9356	2.1680	2.1680	3.3268	3.9356
C2	2.5067		2.5067	2.5067	1.5331	2.9364	2.9364	1.5331	2.9364	1.5331	3.4591	1.0951	3.4591	3.4591	3.3268	3.9356	2.1680	2.1680	3.3268	3.9356	2.1680	2.1680	2.1680	2.1680	3.9356	3.3268
C3	2.5067	2.5067		2.5067	2.9364	1.5331	1.5331	2.9364	2.9364	1.5331	3.4591	3.4591	1.0951	3.4591	3.9356	3.3268	2.1680	2.1680	2.1680	2.1680	3.9356	3.3268	3.3268	3.9356	2.1680	2.1680
C4	2.5067	2.5067	2.5067		2.9364	1.5331	2.9364	1.5331	1.5331	2.9364	3.4591	3.4591	3.4591	1.0951	2.1680	2.1680	3.3268	3.9356	3.9356	3.3268	2.1680	2.1680	3.9356	3.3268	2.1680	2.1680
C5	1.5331	1.5331	2.9364	2.9364		3.5384	2.5020	2.5020	2.5020	2.5020	2.1621	2.1621	3.9269	3.9269	2.7489	3.4597	3.4597	2.7489	2.7489	3.4597	2.7489	3.4597	1.0959	1.0959	4.2807	4.2807
C6	2.9364	2.9364	1.5331	1.5331	3.5384		2.5020	2.5020	2.5020	2.5020	3.9269	3.9269	2.1621	2.1621	3.4597	2.7489	2.7489	3.4597	3.4597	2.7489	3.4597	2.7489	4.2807	4.2807	1.0959	1.0959
C7	1.5331	2.9364	1.5331	2.9364	2.5020	2.5020		3.5384	2.5020	2.5020	2.1621	3.9269	2.1621	3.9269	3.4597	2.7489	3.4597	2.7489	1.0959	1.0959	4.2807	4.2807	2.7489	3.4597	2.7489	3.4597
C8	2.9364	1.5331	2.9364	1.5331	2.5020	2.5020	3.5384		2.5020	2.5020	3.9269	2.1621	3.9269	2.1621	2.7489	3.4597	2.7489	3.4597	4.2807	4.2807	1.0959	1.0959	3.4597	2.7489	3.4597	2.7489
C9	1.5331	2.9364	2.9364	1.5331	2.5020	2.5020	2.5020	2.5020		3.5384	2.1621	3.9269	3.9269	2.1621	1.0959	1.0959	4.2807	4.2807	3.4597	2.7489	2.7489	3.4597	3.4597	2.7489	2.7489	3.4597
C10	2.9364	1.5331	1.5331	2.9364	2.5020	2.5020	2.5020	2.5020	3.5384		3.9269	2.1621	2.1621	3.9269	4.2807	4.2807	1.0959	1.0959	2.7489	3.4597	3.4597	2.7489	2.7489	3.4597	3.4597	2.7489
H11	1.0951	3.4591	3.4591	3.4591	2.1621	3.9269	2.1621	3.9269	2.1621	3.9269		4.2950	4.2950	4.2950	2.4903	2.4903	4.9686	4.1366	2.4903	2.4903	4.1366	4.9686	2.4903	2.4903	4.1366	4.9686
H12	3.4591	1.0951	3.4591	3.4591	2.1621	3.9269	3.9269	2.1621	3.9269	2.1621	4.2950		4.2950	4.2950	4.1366	4.9686	2.4903	2.4903	4.1366	4.9686	2.4903	2.4903	2.4903	2.4903	4.9686	4.1366
H13	3.4591	3.4591	1.0951	3.4591	3.9269	2.1621	2.1621	3.9269	3.9269	2.1621	4.2950	4.2950		4.2950	4.9686	4.1366	2.4903	2.4903	2.4903	2.4903	4.9686	4.1366	4.1366	4.9686	2.4903	2.4903
H14	3.4591	3.4591	3.4591	1.0951	3.9269	2.1621	3.9269	2.1621	2.1621	3.9269	4.2950	4.2950	4.2950		2.4903	2.4903	4.1366	4.9686	4.9686	4.1366	2.4903	2.4903	4.9686	4.1366	2.4903	2.4903
H15	2.1680	3.3268	3.9356	2.1680	2.7489	3.4597	3.4597	2.7489	1.0959	4.2807	2.4903	4.1366	4.9686	2.4903		1.7638	4.9975	4.9975	4.3039	3.7474	2.5401	3.7474	3.7474	2.5401	3.7474	4.3039
H16	2.1680	3.9356	3.3268	2.1680	3.4597	2.7489	2.7489	3.4597	1.0959	4.2807	2.4903	4.9686	4.1366	2.4903	1.7638		4.9975	4.9975	3.7474	2.5401	3.7474	4.3039	4.3039	3.7474	2.5401	3.7474
H17	3.9356	2.1680	2.1680	3.3268	3.4597	2.7489	3.4597	2.7489	4.2807	1.0959	4.9686	2.4903	2.4903	4.1366	4.9975	4.9975		1.7638	3.7474	4.3039	3.7474	2.5401	3.7474	4.3039	3.7474	2.5401
H18	3.3268	2.1680	2.1680	3.9356	2.7489	3.4597	2.7489	3.4597	4.2807	1.0959	4.1366	2.4903	2.4903	4.9686	4.9975	4.9975	1.7638		2.5401	3.7474	4.3039	3.7474	2.5401	3.7474	4.3039	3.7474
H19	2.1680	3.3268	2.1680	3.9356	2.7489	3.4597	1.0959	4.2807	3.4597	2.7489	2.4903	4.1366	2.4903	4.9686	4.3039	3.7474	3.7474	2.5401		1.7638	4.9975	4.9975	2.5401	3.7474	3.7474	4.3039
H20	2.1680	3.9356	2.1680	3.3268	3.4597	2.7489	1.0959	4.2807	2.7489	3.4597	2.4903	4.9686	2.4903	4.1366	3.7474	2.5401	4.3039	3.7474	1.7638		4.9975	4.9975	3.7474	4.3039	2.5401	3.7474
H21	3.3268	2.1680	3.9356	2.1680	2.7489	3.4597	4.2807	1.0959	2.7489	3.4597	4.1366	2.4903	4.9686	2.4903	2.5401	3.7474	3.7474	4.3039	4.9975	4.9975		1.7638	3.7474	2.5401	4.3039	3.7474
H22	3.9356	2.1680	3.3268	2.1680	3.4597	2.7489	4.2807	1.0959	3.4597	2.7489	4.9686	2.4903	4.1366	2.4903	3.7474	4.3039	2.5401	3.7474	4.9975	4.9975	1.7638		4.3039	3.7474	3.7474	2.5401
H23	2.1680	2.1680	3.3268	3.9356	1.0959	4.2807	2.7489	3.4597	3.4597	2.7489	2.4903	2.4903	4.1366	4.9686	3.7474	4.3039	3.7474	2.5401	2.5401	3.7474	3.7474	4.3039		1.7638	4.9975	4.9975
H24	2.1680	2.1680	3.9356	3.3268	1.0959	4.2807	3.4597	2.7489	2.7489	3.4597	2.4903	2.4903	4.9686	4.1366	2.5401	3.7474	4.3039	3.7474	3.7474	4.3039	2.5401	3.7474	1.7638		4.9975	4.9975
H25	3.3268	3.9356	2.1680	2.1680	4.2807	1.0959	2.7489	3.4597	2.7489	3.4597	4.1366	4.9686	2.4903	2.4903	3.7474	2.5401	3.7474	4.3039	3.7474	2.5401	4.3039	3.7474	4.9975	4.9975		1.7638
H26	3.9356	3.3268	2.1680	2.1680	4.2807	1.0959	3.4597	2.7489	3.4597	2.7489	4.9686	4.1366	2.4903	2.4903	4.3039	3.7474	2.5401	3.7474	4.3039	3.7474	3.7474	2.5401	4.9975	4.9975	1.7638

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.673	C1	C5	H23	109.990
C1	C5	H24	109.990	C1	C7	C3	109.673
C1	C7	H19	109.990	C1	C7	H20	109.990
C1	C9	C4	109.673	C1	C9	H15	109.990
C1	C9	H16	109.990	C2	C5	H23	109.990
C2	C5	H24	109.990	C2	C8	C4	109.673
C2	C8	H21	109.990	C2	C8	H22	109.990
C2	C10	C3	109.673	C2	C10	H17	109.990
C2	C10	H18	109.990	C3	C6	C4	109.673
C3	C6	H25	109.990	C3	C6	H26	109.990
C3	C7	H19	109.990	C3	C7	H20	109.990
C3	C10	H17	109.990	C3	C10	H18	109.990
C4	C6	H25	109.990	C4	C6	H26	109.990
C4	C8	H21	109.990	C4	C8	H22	109.990
C4	C9	H15	109.990	C4	C9	H16	109.990
C5	C1	C7	109.370	C5	C1	C9	109.370
C5	C1	H11	109.572	C5	C2	C8	109.370
C5	C2	C10	109.370	C5	C2	H12	109.572
C6	C3	C7	109.370	C6	C3	C10	109.370
C6	C3	H13	109.572	C6	C4	C8	109.370
C6	C4	C9	109.370	C6	C4	H14	109.572
C7	C1	C9	109.370	C7	C1	H11	109.572
C7	C3	C10	109.370	C7	C3	H13	109.572
C8	C2	C10	109.370	C8	C2	H12	109.572
C8	C4	C9	109.370	C8	C4	H14	109.572
C9	C1	H11	109.572	C9	C4	H14	109.572
C10	C2	H12	109.572	C10	C3	H13	109.572
H15	C9	H16	107.174	H17	C10	H18	107.174
H19	C7	H20	107.174	H21	C8	H22	107.174
H23	C5	H24	107.174	H25	C6	H26	107.174

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)