CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-389.428863
Energy at 298.15K	-389.449928
HF Energy	-388.024623
Nuclear repulsion energy	596.403367

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3070	2923	0.00
2	A₁	3038	2893	0.00
3	A₁	1569	1494	0.00
4	A₁	1078	1027	0.00
5	A₁	780	743	0.00
6	A₂	1152	1097	0.00
7	E	3039	2894	0.00
7	E	3039	2894	0.00
8	E	1533	1460	0.00
8	E	1533	1460	0.00
9	E	1447	1378	0.00
9	E	1447	1378	0.00
10	E	1267	1207	0.00
10	E	1267	1207	0.00
11	E	944	899	0.00
11	E	944	899	0.00
12	E	407	388	0.00
12	E	407	388	0.00
13	T₁	3078	2931	0.00
13	T₁	3078	2931	0.00
13	T₁	3078	2931	0.00
14	T₁	1387	1321	0.00
14	T₁	1387	1321	0.00
14	T₁	1387	1321	0.00
15	T₁	1362	1297	0.00
15	T₁	1362	1297	0.00
15	T₁	1362	1297	0.00
16	T₁	1161	1106	0.00
16	T₁	1161	1106	0.00
16	T₁	1161	1106	0.00
17	T₁	1089	1037	0.00
17	T₁	1089	1037	0.00
17	T₁	1089	1037	0.00
18	T₁	920	876	0.00
18	T₁	920	876	0.00
18	T₁	920	876	0.00
19	T₁	320	305	0.00
19	T₁	320	305	0.00
19	T₁	320	305	0.00
20	T₂	3085	2938	81.59
20	T₂	3085	2938	81.59
20	T₂	3085	2938	81.59
21	T₂	3059	2913	124.97
21	T₂	3059	2913	124.97
21	T₂	3059	2913	124.97
22	T₂	3039	2894	19.45
22	T₂	3039	2894	19.45
22	T₂	3039	2894	19.45
23	T₂	1547	1473	9.75
23	T₂	1547	1473	9.75
23	T₂	1547	1473	9.75
24	T₂	1428	1359	0.02
24	T₂	1428	1359	0.02
24	T₂	1428	1359	0.02
25	T₂	1392	1325	0.21
25	T₂	1392	1325	0.21
25	T₂	1392	1325	0.21
26	T₂	1146	1091	3.09
26	T₂	1146	1091	3.09
26	T₂	1146	1091	3.09
27	T₂	1005	957	1.34
27	T₂	1005	957	1.34
27	T₂	1005	957	1.34
28	T₂	826	786	0.32
28	T₂	826	786	0.32
28	T₂	826	786	0.32
29	T₂	662	630	0.05
29	T₂	662	630	0.05
29	T₂	662	630	0.05
30	T₂	454	433	0.09
30	T₂	454	433	0.09
30	T₂	454	433	0.09

Unscaled Zero Point Vibrational Energy (zpe) 54417.5 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 51821.8 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 QCISD/6-31G*

A	B	C
0.05618	0.05618	0.05618

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

Geometric Data calculated at QCISD/6-31G*

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	1.776
C6	0.000	0.000	-1.776
C7	0.000	1.776	0.000
C8	0.000	-1.776	0.000
C9	1.776	0.000	0.000
C10	-1.776	0.000	0.000
H11	1.525	1.525	1.525
H12	-1.525	-1.525	1.525
H13	-1.525	1.525	-1.525
H14	1.525	-1.525	-1.525
H15	2.431	-0.626	0.626
H16	2.431	0.626	-0.626
H17	-2.431	-0.626	-0.626
H18	-2.431	0.626	0.626
H19	-0.626	2.431	0.626
H20	0.626	2.431	-0.626
H21	0.626	-2.431	0.626
H22	-0.626	-2.431	-0.626
H23	-0.626	0.626	2.431
H24	0.626	-0.626	2.431
H25	0.626	0.626	-2.431
H26	-0.626	-0.626	-2.431

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		2.5167	2.5167	2.5167	1.5389	2.9475	1.5389	2.9475	1.5389	2.9475	1.1007	3.4741	3.4741	3.4741	2.1776	2.1776	3.9524	3.3420	2.1776	2.1776	3.3420	3.9524	2.1776	2.1776	3.3420	3.9524
C2	2.5167		2.5167	2.5167	1.5389	2.9475	2.9475	1.5389	2.9475	1.5389	3.4741	1.1007	3.4741	3.4741	3.3420	3.9524	2.1776	2.1776	3.3420	3.9524	2.1776	2.1776	2.1776	2.1776	3.9524	3.3420
C3	2.5167	2.5167		2.5167	2.9475	1.5389	1.5389	2.9475	2.9475	1.5389	3.4741	3.4741	1.1007	3.4741	3.9524	3.3420	2.1776	2.1776	2.1776	2.1776	3.9524	3.3420	3.3420	3.9524	2.1776	2.1776
C4	2.5167	2.5167	2.5167		2.9475	1.5389	2.9475	1.5389	1.5389	2.9475	3.4741	3.4741	3.4741	1.1007	2.1776	2.1776	3.3420	3.9524	3.9524	3.3420	2.1776	2.1776	3.9524	3.3420	2.1776	2.1776
C5	1.5389	1.5389	2.9475	2.9475		3.5513	2.5111	2.5111	2.5111	2.5111	2.1716	2.1716	3.9433	3.9433	2.7613	3.4739	3.4739	2.7613	2.7613	3.4739	2.7613	3.4739	1.1011	1.1011	4.2989	4.2989
C6	2.9475	2.9475	1.5389	1.5389	3.5513		2.5111	2.5111	2.5111	2.5111	3.9433	3.9433	2.1716	2.1716	3.4739	2.7613	2.7613	3.4739	3.4739	2.7613	3.4739	2.7613	4.2989	4.2989	1.1011	1.1011
C7	1.5389	2.9475	1.5389	2.9475	2.5111	2.5111		3.5513	2.5111	2.5111	2.1716	3.9433	2.1716	3.9433	3.4739	2.7613	3.4739	2.7613	1.1011	1.1011	4.2989	4.2989	2.7613	3.4739	2.7613	3.4739
C8	2.9475	1.5389	2.9475	1.5389	2.5111	2.5111	3.5513		2.5111	2.5111	3.9433	2.1716	3.9433	2.1716	2.7613	3.4739	2.7613	3.4739	4.2989	4.2989	1.1011	1.1011	3.4739	2.7613	3.4739	2.7613
C9	1.5389	2.9475	2.9475	1.5389	2.5111	2.5111	2.5111	2.5111		3.5513	2.1716	3.9433	3.9433	2.1716	1.1011	1.1011	4.2989	4.2989	3.4739	2.7613	2.7613	3.4739	3.4739	2.7613	2.7613	3.4739
C10	2.9475	1.5389	1.5389	2.9475	2.5111	2.5111	2.5111	2.5111	3.5513		3.9433	2.1716	2.1716	3.9433	4.2989	4.2989	1.1011	1.1011	2.7613	3.4739	3.4739	2.7613	2.7613	3.4739	3.4739	2.7613
H11	1.1007	3.4741	3.4741	3.4741	2.1716	3.9433	2.1716	3.9433	2.1716	3.9433		4.3142	4.3142	4.3142	2.5013	2.5013	4.9906	4.1561	2.5013	2.5013	4.1561	4.9906	2.5013	2.5013	4.1561	4.9906
H12	3.4741	1.1007	3.4741	3.4741	2.1716	3.9433	3.9433	2.1716	3.9433	2.1716	4.3142		4.3142	4.3142	4.1561	4.9906	2.5013	2.5013	4.1561	4.9906	2.5013	2.5013	2.5013	2.5013	4.9906	4.1561
H13	3.4741	3.4741	1.1007	3.4741	3.9433	2.1716	2.1716	3.9433	3.9433	2.1716	4.3142	4.3142		4.3142	4.9906	4.1561	2.5013	2.5013	2.5013	2.5013	4.9906	4.1561	4.1561	4.9906	2.5013	2.5013
H14	3.4741	3.4741	3.4741	1.1007	3.9433	2.1716	3.9433	2.1716	2.1716	3.9433	4.3142	4.3142	4.3142		2.5013	2.5013	4.1561	4.9906	4.9906	4.1561	2.5013	2.5013	4.9906	4.1561	2.5013	2.5013
H15	2.1776	3.3420	3.9524	2.1776	2.7613	3.4739	3.4739	2.7613	1.1011	4.2989	2.5013	4.1561	4.9906	2.5013		1.7693	5.0209	5.0209	4.3229	3.7643	2.5536	3.7643	3.7643	2.5536	3.7643	4.3229
H16	2.1776	3.9524	3.3420	2.1776	3.4739	2.7613	2.7613	3.4739	1.1011	4.2989	2.5013	4.9906	4.1561	2.5013	1.7693		5.0209	5.0209	3.7643	2.5536	3.7643	4.3229	4.3229	3.7643	2.5536	3.7643
H17	3.9524	2.1776	2.1776	3.3420	3.4739	2.7613	3.4739	2.7613	4.2989	1.1011	4.9906	2.5013	2.5013	4.1561	5.0209	5.0209		1.7693	3.7643	4.3229	3.7643	2.5536	3.7643	4.3229	3.7643	2.5536
H18	3.3420	2.1776	2.1776	3.9524	2.7613	3.4739	2.7613	3.4739	4.2989	1.1011	4.1561	2.5013	2.5013	4.9906	5.0209	5.0209	1.7693		2.5536	3.7643	4.3229	3.7643	2.5536	3.7643	4.3229	3.7643
H19	2.1776	3.3420	2.1776	3.9524	2.7613	3.4739	1.1011	4.2989	3.4739	2.7613	2.5013	4.1561	2.5013	4.9906	4.3229	3.7643	3.7643	2.5536		1.7693	5.0209	5.0209	2.5536	3.7643	3.7643	4.3229
H20	2.1776	3.9524	2.1776	3.3420	3.4739	2.7613	1.1011	4.2989	2.7613	3.4739	2.5013	4.9906	2.5013	4.1561	3.7643	2.5536	4.3229	3.7643	1.7693		5.0209	5.0209	3.7643	4.3229	2.5536	3.7643
H21	3.3420	2.1776	3.9524	2.1776	2.7613	3.4739	4.2989	1.1011	2.7613	3.4739	4.1561	2.5013	4.9906	2.5013	2.5536	3.7643	3.7643	4.3229	5.0209	5.0209		1.7693	3.7643	2.5536	4.3229	3.7643
H22	3.9524	2.1776	3.3420	2.1776	3.4739	2.7613	4.2989	1.1011	3.4739	2.7613	4.9906	2.5013	4.1561	2.5013	3.7643	4.3229	2.5536	3.7643	5.0209	5.0209	1.7693		4.3229	3.7643	3.7643	2.5536
H23	2.1776	2.1776	3.3420	3.9524	1.1011	4.2989	2.7613	3.4739	3.4739	2.7613	2.5013	2.5013	4.1561	4.9906	3.7643	4.3229	3.7643	2.5536	2.5536	3.7643	3.7643	4.3229		1.7693	5.0209	5.0209
H24	2.1776	2.1776	3.9524	3.3420	1.1011	4.2989	3.4739	2.7613	2.7613	3.4739	2.5013	2.5013	4.9906	4.1561	2.5536	3.7643	4.3229	3.7643	3.7643	4.3229	2.5536	3.7643	1.7693		5.0209	5.0209
H25	3.3420	3.9524	2.1776	2.1776	4.2989	1.1011	2.7613	3.4739	2.7613	3.4739	4.1561	4.9906	2.5013	2.5013	3.7643	2.5536	3.7643	4.3229	3.7643	2.5536	4.3229	3.7643	5.0209	5.0209		1.7693
H26	3.9524	3.3420	2.1776	2.1776	4.2989	1.1011	3.4739	2.7613	3.4739	2.7613	4.9906	4.1561	2.5013	2.5013	4.3229	3.7643	2.5536	3.7643	4.3229	3.7643	3.7643	2.5536	5.0209	5.0209	1.7693

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.711	C1	C5	H23	110.044
C1	C5	H24	110.044	C1	C7	C3	109.711
C1	C7	H19	110.044	C1	C7	H20	110.044
C1	C9	C4	109.711	C1	C9	H15	110.044
C1	C9	H16	110.044	C2	C5	H23	110.044
C2	C5	H24	110.044	C2	C8	C4	109.711
C2	C8	H21	110.044	C2	C8	H22	110.044
C2	C10	C3	109.711	C2	C10	H17	110.044
C2	C10	H18	110.044	C3	C6	C4	109.711
C3	C6	H25	110.044	C3	C6	H26	110.044
C3	C7	H19	110.044	C3	C7	H20	110.044
C3	C10	H17	110.044	C3	C10	H18	110.044
C4	C6	H25	110.044	C4	C6	H26	110.044
C4	C8	H21	110.044	C4	C8	H22	110.044
C4	C9	H15	110.044	C4	C9	H16	110.044
C5	C1	C7	109.351	C5	C1	C9	109.351
C5	C1	H11	109.591	C5	C2	C8	109.351
C5	C2	C10	109.351	C5	C2	H12	109.591
C6	C3	C7	109.351	C6	C3	C10	109.351
C6	C3	H13	109.591	C6	C4	C8	109.351
C6	C4	C9	109.351	C6	C4	H14	109.591
C7	C1	C9	109.351	C7	C1	H11	109.591
C7	C3	C10	109.351	C7	C3	H13	109.591
C8	C2	C10	109.351	C8	C2	H12	109.591
C8	C4	C9	109.351	C8	C4	H14	109.591
C9	C1	H11	109.591	C9	C4	H14	109.591
C10	C2	H12	109.591	C10	C3	H13	109.591
H15	C9	H16	106.915	H17	C10	H18	106.915
H19	C7	H20	106.915	H21	C8	H22	106.915
H23	C5	H24	106.915	H25	C6	H26	106.915

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: QCISD/6-31G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)