CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-389.334972
Energy at 298.15K	-389.356047
HF Energy	-388.025110
Nuclear repulsion energy	598.123984

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2919	0.00
2	A₁	3069	2894	0.00
3	A₁	1573	1484	0.00
4	A₁	1072	1011	0.00
5	A₁	785	740	0.00
6	A₂	1154	1088	0.00
7	E	3070	2895	0.00
7	E	3070	2895	0.00
8	E	1536	1448	0.00
8	E	1536	1448	0.00
9	E	1448	1365	0.00
9	E	1448	1365	0.00
10	E	1272	1200	0.00
10	E	1272	1200	0.00
11	E	952	898	0.00
11	E	952	898	0.00
12	E	406	383	0.00
12	E	406	383	0.00
13	T₁	3120	2942	0.00
13	T₁	3120	2942	0.00
13	T₁	3120	2942	0.00
14	T₁	1386	1307	0.00
14	T₁	1386	1307	0.00
14	T₁	1386	1307	0.00
15	T₁	1360	1283	0.00
15	T₁	1360	1283	0.00
15	T₁	1360	1283	0.00
16	T₁	1160	1094	0.00
16	T₁	1160	1094	0.00
16	T₁	1160	1094	0.00
17	T₁	1096	1033	0.00
17	T₁	1096	1033	0.00
17	T₁	1096	1033	0.00
18	T₁	922	869	0.00
18	T₁	922	869	0.00
18	T₁	922	869	0.00
19	T₁	320	301	0.00
19	T₁	320	301	0.00
19	T₁	320	301	0.00
20	T₂	3126	2947	66.35
20	T₂	3126	2947	66.35
20	T₂	3126	2947	66.35
21	T₂	3089	2913	106.08
21	T₂	3089	2913	106.08
21	T₂	3089	2913	106.08
22	T₂	3070	2895	24.43
22	T₂	3070	2895	24.43
22	T₂	3070	2895	24.43
23	T₂	1550	1462	10.98
23	T₂	1550	1462	10.98
23	T₂	1550	1462	10.98
24	T₂	1426	1345	0.05
24	T₂	1426	1345	0.05
24	T₂	1426	1345	0.05
25	T₂	1385	1307	0.14
25	T₂	1385	1307	0.14
25	T₂	1385	1307	0.14
26	T₂	1148	1082	3.08
26	T₂	1148	1082	3.08
26	T₂	1148	1082	3.08
27	T₂	1010	953	1.76
27	T₂	1010	953	1.76
27	T₂	1010	953	1.76
28	T₂	832	784	0.33
28	T₂	832	784	0.33
28	T₂	832	784	0.33
29	T₂	660	622	0.04
29	T₂	660	622	0.04
29	T₂	660	622	0.04
30	T₂	455	429	0.09
30	T₂	455	429	0.09
30	T₂	455	429	0.09

Unscaled Zero Point Vibrational Energy (zpe) 54727.3 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 51607.8 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*

A	B	C
0.05651	0.05651	0.05651

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

Geometric Data calculated at MP2/6-31G*

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	1.520	1.520	1.520
H12	-1.520	-1.520	1.520
H13	-1.520	1.520	-1.520
H14	1.520	-1.520	-1.520
H15	2.422	-0.625	0.625
H16	2.422	0.625	-0.625
H17	-2.422	-0.625	-0.625
H18	-2.422	0.625	0.625
H19	-0.625	2.422	0.625
H20	0.625	2.422	-0.625
H21	0.625	-2.422	0.625
H22	-0.625	-2.422	-0.625
H23	-0.625	0.625	2.422
H24	0.625	-0.625	2.422
H25	0.625	0.625	-2.422
H26	-0.625	-0.625	-2.422

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		2.5063	2.5063	2.5063	1.5331	2.9363	1.5331	2.9363	1.5331	2.9363	1.0985	3.4618	3.4618	3.4618	2.1704	2.1704	3.9384	3.3286	2.1704	2.1704	3.3286	3.9384	2.1704	2.1704	3.3286	3.9384
C2	2.5063		2.5063	2.5063	1.5331	2.9363	2.9363	1.5331	2.9363	1.5331	3.4618	1.0985	3.4618	3.4618	3.3286	3.9384	2.1704	2.1704	3.3286	3.9384	2.1704	2.1704	2.1704	2.1704	3.9384	3.3286
C3	2.5063	2.5063		2.5063	2.9363	1.5331	1.5331	2.9363	2.9363	1.5331	3.4618	3.4618	1.0985	3.4618	3.9384	3.3286	2.1704	2.1704	2.1704	2.1704	3.9384	3.3286	3.3286	3.9384	2.1704	2.1704
C4	2.5063	2.5063	2.5063		2.9363	1.5331	2.9363	1.5331	1.5331	2.9363	3.4618	3.4618	3.4618	1.0985	2.1704	2.1704	3.3286	3.9384	3.9384	3.3286	2.1704	2.1704	3.9384	3.3286	2.1704	2.1704
C5	1.5331	1.5331	2.9363	2.9363		3.5387	2.5022	2.5022	2.5022	2.5022	2.1644	2.1644	3.9300	3.9300	2.7506	3.4626	3.4626	2.7506	2.7506	3.4626	2.7506	3.4626	1.0988	1.0988	4.2835	4.2835
C6	2.9363	2.9363	1.5331	1.5331	3.5387		2.5022	2.5022	2.5022	2.5022	3.9300	3.9300	2.1644	2.1644	3.4626	2.7506	2.7506	3.4626	3.4626	2.7506	3.4626	2.7506	4.2835	4.2835	1.0988	1.0988
C7	1.5331	2.9363	1.5331	2.9363	2.5022	2.5022		3.5387	2.5022	2.5022	2.1644	3.9300	2.1644	3.9300	3.4626	2.7506	3.4626	2.7506	1.0988	1.0988	4.2835	4.2835	2.7506	3.4626	2.7506	3.4626
C8	2.9363	1.5331	2.9363	1.5331	2.5022	2.5022	3.5387		2.5022	2.5022	3.9300	2.1644	3.9300	2.1644	2.7506	3.4626	2.7506	3.4626	4.2835	4.2835	1.0988	1.0988	3.4626	2.7506	3.4626	2.7506
C9	1.5331	2.9363	2.9363	1.5331	2.5022	2.5022	2.5022	2.5022		3.5387	2.1644	3.9300	3.9300	2.1644	1.0988	1.0988	4.2835	4.2835	3.4626	2.7506	2.7506	3.4626	3.4626	2.7506	2.7506	3.4626
C10	2.9363	1.5331	1.5331	2.9363	2.5022	2.5022	2.5022	2.5022	3.5387		3.9300	2.1644	2.1644	3.9300	4.2835	4.2835	1.0988	1.0988	2.7506	3.4626	3.4626	2.7506	2.7506	3.4626	3.4626	2.7506
H11	1.0985	3.4618	3.4618	3.4618	2.1644	3.9300	2.1644	3.9300	2.1644	3.9300		4.3002	4.3002	4.3002	2.4934	2.4934	4.9746	4.1406	2.4934	2.4934	4.1406	4.9746	2.4934	2.4934	4.1406	4.9746
H12	3.4618	1.0985	3.4618	3.4618	2.1644	3.9300	3.9300	2.1644	3.9300	2.1644	4.3002		4.3002	4.3002	4.1406	4.9746	2.4934	2.4934	4.1406	4.9746	2.4934	2.4934	2.4934	2.4934	4.9746	4.1406
H13	3.4618	3.4618	1.0985	3.4618	3.9300	2.1644	2.1644	3.9300	3.9300	2.1644	4.3002	4.3002		4.3002	4.9746	4.1406	2.4934	2.4934	2.4934	2.4934	4.9746	4.1406	4.1406	4.9746	2.4934	2.4934
H14	3.4618	3.4618	3.4618	1.0985	3.9300	2.1644	3.9300	2.1644	2.1644	3.9300	4.3002	4.3002	4.3002		2.4934	2.4934	4.1406	4.9746	4.9746	4.1406	2.4934	2.4934	4.9746	4.1406	2.4934	2.4934
H15	2.1704	3.3286	3.9384	2.1704	2.7506	3.4626	3.4626	2.7506	1.0988	4.2835	2.4934	4.1406	4.9746	2.4934		1.7680	5.0026	5.0026	4.3091	3.7518	2.5411	3.7518	3.7518	2.5411	3.7518	4.3091
H16	2.1704	3.9384	3.3286	2.1704	3.4626	2.7506	2.7506	3.4626	1.0988	4.2835	2.4934	4.9746	4.1406	2.4934	1.7680		5.0026	5.0026	3.7518	2.5411	3.7518	4.3091	4.3091	3.7518	2.5411	3.7518
H17	3.9384	2.1704	2.1704	3.3286	3.4626	2.7506	3.4626	2.7506	4.2835	1.0988	4.9746	2.4934	2.4934	4.1406	5.0026	5.0026		1.7680	3.7518	4.3091	3.7518	2.5411	3.7518	4.3091	3.7518	2.5411
H18	3.3286	2.1704	2.1704	3.9384	2.7506	3.4626	2.7506	3.4626	4.2835	1.0988	4.1406	2.4934	2.4934	4.9746	5.0026	5.0026	1.7680		2.5411	3.7518	4.3091	3.7518	2.5411	3.7518	4.3091	3.7518
H19	2.1704	3.3286	2.1704	3.9384	2.7506	3.4626	1.0988	4.2835	3.4626	2.7506	2.4934	4.1406	2.4934	4.9746	4.3091	3.7518	3.7518	2.5411		1.7680	5.0026	5.0026	2.5411	3.7518	3.7518	4.3091
H20	2.1704	3.9384	2.1704	3.3286	3.4626	2.7506	1.0988	4.2835	2.7506	3.4626	2.4934	4.9746	2.4934	4.1406	3.7518	2.5411	4.3091	3.7518	1.7680		5.0026	5.0026	3.7518	4.3091	2.5411	3.7518
H21	3.3286	2.1704	3.9384	2.1704	2.7506	3.4626	4.2835	1.0988	2.7506	3.4626	4.1406	2.4934	4.9746	2.4934	2.5411	3.7518	3.7518	4.3091	5.0026	5.0026		1.7680	3.7518	2.5411	4.3091	3.7518
H22	3.9384	2.1704	3.3286	2.1704	3.4626	2.7506	4.2835	1.0988	3.4626	2.7506	4.9746	2.4934	4.1406	2.4934	3.7518	4.3091	2.5411	3.7518	5.0026	5.0026	1.7680		4.3091	3.7518	3.7518	2.5411
H23	2.1704	2.1704	3.3286	3.9384	1.0988	4.2835	2.7506	3.4626	3.4626	2.7506	2.4934	2.4934	4.1406	4.9746	3.7518	4.3091	3.7518	2.5411	2.5411	3.7518	3.7518	4.3091		1.7680	5.0026	5.0026
H24	2.1704	2.1704	3.9384	3.3286	1.0988	4.2835	3.4626	2.7506	2.7506	3.4626	2.4934	2.4934	4.9746	4.1406	2.5411	3.7518	4.3091	3.7518	3.7518	4.3091	2.5411	3.7518	1.7680		5.0026	5.0026
H25	3.3286	3.9384	2.1704	2.1704	4.2835	1.0988	2.7506	3.4626	2.7506	3.4626	4.1406	4.9746	2.4934	2.4934	3.7518	2.5411	3.7518	4.3091	3.7518	2.5411	4.3091	3.7518	5.0026	5.0026		1.7680
H26	3.9384	3.3286	2.1704	2.1704	4.2835	1.0988	3.4626	2.7506	3.4626	2.7506	4.9746	4.1406	2.4934	2.4934	4.3091	3.7518	2.5411	3.7518	4.3091	3.7518	3.7518	2.5411	5.0026	5.0026	1.7680

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.648	C1	C5	H23	110.007
C1	C5	H24	110.007	C1	C7	C3	109.648
C1	C7	H19	110.007	C1	C7	H20	110.007
C1	C9	C4	109.648	C1	C9	H15	110.007
C1	C9	H16	110.007	C2	C5	H23	110.007
C2	C5	H24	110.007	C2	C8	C4	109.648
C2	C8	H21	110.007	C2	C8	H22	110.007
C2	C10	C3	109.648	C2	C10	H17	110.007
C2	C10	H18	110.007	C3	C6	C4	109.648
C3	C6	H25	110.007	C3	C6	H26	110.007
C3	C7	H19	110.007	C3	C7	H20	110.007
C3	C10	H17	110.007	C3	C10	H18	110.007
C4	C6	H25	110.007	C4	C6	H26	110.007
C4	C8	H21	110.007	C4	C8	H22	110.007
C4	C9	H15	110.007	C4	C9	H16	110.007
C5	C1	C7	109.383	C5	C1	C9	109.383
C5	C1	H11	109.559	C5	C2	C8	109.383
C5	C2	C10	109.383	C5	C2	H12	109.559
C6	C3	C7	109.383	C6	C3	C10	109.383
C6	C3	H13	109.559	C6	C4	C8	109.383
C6	C4	C9	109.383	C6	C4	H14	109.559
C7	C1	C9	109.383	C7	C1	H11	109.559
C7	C3	C10	109.383	C7	C3	H13	109.559
C8	C2	C10	109.383	C8	C2	H12	109.559
C8	C4	C9	109.383	C8	C4	H14	109.559
C9	C1	H11	109.559	C9	C4	H14	109.559
C10	C2	H12	109.559	C10	C3	H13	109.559
H15	C9	H16	107.132	H17	C10	H18	107.132
H19	C7	H20	107.132	H21	C8	H22	107.132
H23	C5	H24	107.132	H25	C6	H26	107.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)