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	-388.870578
Energy at 298.15K	-388.891524
HF Energy	-387.858184
Nuclear repulsion energy	589.107485

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	3016	2906	0.00
2	A₁	2978	2870	0.00
3	A₁	1566	1509	0.00
4	A₁	1066	1028	0.00
5	A₁	754	726	0.00
6	A₂	1148	1106	0.00
7	E	2981	2873	0.00
7	E	2981	2873	0.00
8	E	1534	1478	0.00
8	E	1534	1478	0.00
9	E	1420	1369	0.00
9	E	1420	1369	0.00
10	E	1261	1215	0.00
10	E	1261	1215	0.00
11	E	911	878	0.00
11	E	911	878	0.00
12	E	407	393	0.00
12	E	407	393	0.00
13	T₁	3021	2911	0.00
13	T₁	3021	2911	0.00
13	T₁	3021	2911	0.00
14	T₁	1400	1349	0.00
14	T₁	1400	1349	0.00
14	T₁	1400	1349	0.00
15	T₁	1325	1276	0.00
15	T₁	1325	1276	0.00
15	T₁	1325	1276	0.00
16	T₁	1163	1121	0.00
16	T₁	1163	1121	0.00
16	T₁	1163	1121	0.00
17	T₁	1062	1023	0.00
17	T₁	1062	1023	0.00
17	T₁	1062	1023	0.00
18	T₁	913	880	0.00
18	T₁	913	880	0.00
18	T₁	913	880	0.00
19	T₁	313	302	0.00
19	T₁	313	302	0.00
19	T₁	313	302	0.00
20	T₂	3029	2919	84.78
20	T₂	3029	2919	84.78
20	T₂	3029	2919	84.78
21	T₂	3003	2894	136.36
21	T₂	3003	2894	136.36
21	T₂	3003	2894	136.36
22	T₂	2980	2872	21.01
22	T₂	2980	2872	21.01
22	T₂	2980	2872	21.01
23	T₂	1546	1489	9.57
23	T₂	1546	1489	9.57
23	T₂	1546	1489	9.57
24	T₂	1423	1372	0.01
24	T₂	1423	1372	0.01
24	T₂	1423	1372	0.01
25	T₂	1355	1306	0.24
25	T₂	1355	1306	0.24
25	T₂	1355	1306	0.24
26	T₂	1139	1098	3.06
26	T₂	1139	1098	3.06
26	T₂	1139	1098	3.06
27	T₂	988	952	1.18
27	T₂	988	952	1.18
27	T₂	988	952	1.18
28	T₂	794	765	0.39
28	T₂	794	765	0.39
28	T₂	794	765	0.39
29	T₂	655	631	0.03
29	T₂	655	631	0.03
29	T₂	655	631	0.03
30	T₂	441	425	0.10
30	T₂	441	425	0.10
30	T₂	441	425	0.10

Unscaled Zero Point Vibrational Energy (zpe) 53604.2 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 51653.0 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
0.05474	0.05474	0.05474

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	0.902	0.902	0.902
C2	-0.902	-0.902	0.902
C3	-0.902	0.902	-0.902
C4	0.902	-0.902	-0.902
C5	0.000	0.000	1.801
C6	0.000	0.000	-1.801
C7	0.000	1.801	0.000
C8	0.000	-1.801	0.000
C9	1.801	0.000	0.000
C10	-1.801	0.000	0.000
H11	1.540	1.540	1.540
H12	-1.540	-1.540	1.540
H13	-1.540	1.540	-1.540
H14	1.540	-1.540	-1.540
H15	2.457	-0.630	0.630
H16	2.457	0.630	-0.630
H17	-2.457	-0.630	-0.630
H18	-2.457	0.630	0.630
H19	-0.630	2.457	0.630
H20	0.630	2.457	-0.630
H21	0.630	-2.457	0.630
H22	-0.630	-2.457	-0.630
H23	-0.630	0.630	2.457
H24	0.630	-0.630	2.457
H25	0.630	0.630	-2.457
H26	-0.630	-0.630	-2.457

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		2.5505	2.5505	2.5505	1.5603	2.9884	1.5603	2.9884	1.5603	2.9884	1.1059	3.5120	3.5120	3.5120	2.2000	2.2000	3.9970	3.3809	2.2000	2.2000	3.3809	3.9970	2.2000	2.2000	3.3809	3.9970
C2	2.5505		2.5505	2.5505	1.5603	2.9884	2.9884	1.5603	2.9884	1.5603	3.5120	1.1059	3.5120	3.5120	3.3809	3.9970	2.2000	2.2000	3.3809	3.9970	2.2000	2.2000	2.2000	2.2000	3.9970	3.3809
C3	2.5505	2.5505		2.5505	2.9884	1.5603	1.5603	2.9884	2.9884	1.5603	3.5120	3.5120	1.1059	3.5120	3.9970	3.3809	2.2000	2.2000	2.2000	2.2000	3.9970	3.3809	3.3809	3.9970	2.2000	2.2000
C4	2.5505	2.5505	2.5505		2.9884	1.5603	2.9884	1.5603	1.5603	2.9884	3.5120	3.5120	3.5120	1.1059	2.2000	2.2000	3.3809	3.9970	3.9970	3.3809	2.2000	2.2000	3.9970	3.3809	2.2000	2.2000
C5	1.5603	1.5603	2.9884	2.9884		3.6017	2.5468	2.5468	2.5468	2.5468	2.1938	2.1938	3.9884	3.9884	2.7939	3.5135	3.5135	2.7939	2.7939	3.5135	2.7939	3.5135	1.1067	1.1067	4.3503	4.3503
C6	2.9884	2.9884	1.5603	1.5603	3.6017		2.5468	2.5468	2.5468	2.5468	3.9884	3.9884	2.1938	2.1938	3.5135	2.7939	2.7939	3.5135	3.5135	2.7939	3.5135	2.7939	4.3503	4.3503	1.1067	1.1067
C7	1.5603	2.9884	1.5603	2.9884	2.5468	2.5468		3.6017	2.5468	2.5468	2.1938	3.9884	2.1938	3.9884	3.5135	2.7939	3.5135	2.7939	1.1067	1.1067	4.3503	4.3503	2.7939	3.5135	2.7939	3.5135
C8	2.9884	1.5603	2.9884	1.5603	2.5468	2.5468	3.6017		2.5468	2.5468	3.9884	2.1938	3.9884	2.1938	2.7939	3.5135	2.7939	3.5135	4.3503	4.3503	1.1067	1.1067	3.5135	2.7939	3.5135	2.7939
C9	1.5603	2.9884	2.9884	1.5603	2.5468	2.5468	2.5468	2.5468		3.6017	2.1938	3.9884	3.9884	2.1938	1.1067	1.1067	4.3503	4.3503	3.5135	2.7939	2.7939	3.5135	3.5135	2.7939	2.7939	3.5135
C10	2.9884	1.5603	1.5603	2.9884	2.5468	2.5468	2.5468	2.5468	3.6017		3.9884	2.1938	2.1938	3.9884	4.3503	4.3503	1.1067	1.1067	2.7939	3.5135	3.5135	2.7939	2.7939	3.5135	3.5135	2.7939
H11	1.1059	3.5120	3.5120	3.5120	2.1938	3.9884	2.1938	3.9884	2.1938	3.9884		4.3565	4.3565	4.3565	2.5258	2.5258	5.0399	4.1997	2.5258	2.5258	4.1997	5.0399	2.5258	2.5258	4.1997	5.0399
H12	3.5120	1.1059	3.5120	3.5120	2.1938	3.9884	3.9884	2.1938	3.9884	2.1938	4.3565		4.3565	4.3565	4.1997	5.0399	2.5258	2.5258	4.1997	5.0399	2.5258	2.5258	2.5258	2.5258	5.0399	4.1997
H13	3.5120	3.5120	1.1059	3.5120	3.9884	2.1938	2.1938	3.9884	3.9884	2.1938	4.3565	4.3565		4.3565	5.0399	4.1997	2.5258	2.5258	2.5258	2.5258	5.0399	4.1997	4.1997	5.0399	2.5258	2.5258
H14	3.5120	3.5120	3.5120	1.1059	3.9884	2.1938	3.9884	2.1938	2.1938	3.9884	4.3565	4.3565	4.3565		2.5258	2.5258	4.1997	5.0399	5.0399	4.1997	2.5258	2.5258	5.0399	4.1997	2.5258	2.5258
H15	2.2000	3.3809	3.9970	2.2000	2.7939	3.5135	3.5135	2.7939	1.1067	4.3503	2.5258	4.1997	5.0399	2.5258		1.7820	5.0735	5.0735	4.3661	3.8024	2.5841	3.8024	3.8024	2.5841	3.8024	4.3661
H16	2.2000	3.9970	3.3809	2.2000	3.5135	2.7939	2.7939	3.5135	1.1067	4.3503	2.5258	5.0399	4.1997	2.5258	1.7820		5.0735	5.0735	3.8024	2.5841	3.8024	4.3661	4.3661	3.8024	2.5841	3.8024
H17	3.9970	2.2000	2.2000	3.3809	3.5135	2.7939	3.5135	2.7939	4.3503	1.1067	5.0399	2.5258	2.5258	4.1997	5.0735	5.0735		1.7820	3.8024	4.3661	3.8024	2.5841	3.8024	4.3661	3.8024	2.5841
H18	3.3809	2.2000	2.2000	3.9970	2.7939	3.5135	2.7939	3.5135	4.3503	1.1067	4.1997	2.5258	2.5258	5.0399	5.0735	5.0735	1.7820		2.5841	3.8024	4.3661	3.8024	2.5841	3.8024	4.3661	3.8024
H19	2.2000	3.3809	2.2000	3.9970	2.7939	3.5135	1.1067	4.3503	3.5135	2.7939	2.5258	4.1997	2.5258	5.0399	4.3661	3.8024	3.8024	2.5841		1.7820	5.0735	5.0735	2.5841	3.8024	3.8024	4.3661
H20	2.2000	3.9970	2.2000	3.3809	3.5135	2.7939	1.1067	4.3503	2.7939	3.5135	2.5258	5.0399	2.5258	4.1997	3.8024	2.5841	4.3661	3.8024	1.7820		5.0735	5.0735	3.8024	4.3661	2.5841	3.8024
H21	3.3809	2.2000	3.9970	2.2000	2.7939	3.5135	4.3503	1.1067	2.7939	3.5135	4.1997	2.5258	5.0399	2.5258	2.5841	3.8024	3.8024	4.3661	5.0735	5.0735		1.7820	3.8024	2.5841	4.3661	3.8024
H22	3.9970	2.2000	3.3809	2.2000	3.5135	2.7939	4.3503	1.1067	3.5135	2.7939	5.0399	2.5258	4.1997	2.5258	3.8024	4.3661	2.5841	3.8024	5.0735	5.0735	1.7820		4.3661	3.8024	3.8024	2.5841
H23	2.2000	2.2000	3.3809	3.9970	1.1067	4.3503	2.7939	3.5135	3.5135	2.7939	2.5258	2.5258	4.1997	5.0399	3.8024	4.3661	3.8024	2.5841	2.5841	3.8024	3.8024	4.3661		1.7820	5.0735	5.0735
H24	2.2000	2.2000	3.9970	3.3809	1.1067	4.3503	3.5135	2.7939	2.7939	3.5135	2.5258	2.5258	5.0399	4.1997	2.5841	3.8024	4.3661	3.8024	3.8024	4.3661	2.5841	3.8024	1.7820		5.0735	5.0735
H25	3.3809	3.9970	2.2000	2.2000	4.3503	1.1067	2.7939	3.5135	2.7939	3.5135	4.1997	5.0399	2.5258	2.5258	3.8024	2.5841	3.8024	4.3661	3.8024	2.5841	4.3661	3.8024	5.0735	5.0735		1.7820
H26	3.9970	3.3809	2.2000	2.2000	4.3503	1.1067	3.5135	2.7939	3.5135	2.7939	5.0399	4.1997	2.5258	2.5258	4.3661	3.8024	2.5841	3.8024	4.3661	3.8024	3.8024	2.5841	5.0735	5.0735	1.7820

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.631	C1	C5	H23	109.985
C1	C5	H24	109.985	C1	C7	C3	109.631
C1	C7	H19	109.985	C1	C7	H20	109.985
C1	C9	C4	109.631	C1	C9	H15	109.985
C1	C9	H16	109.985	C2	C5	H23	109.985
C2	C5	H24	109.985	C2	C8	C4	109.631
C2	C8	H21	109.985	C2	C8	H22	109.985
C2	C10	C3	109.631	C2	C10	H17	109.985
C2	C10	H18	109.985	C3	C6	C4	109.631
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	109.391	C5	C1	C9	109.391
C5	C1	H11	109.551	C5	C2	C8	109.391
C5	C2	C10	109.391	C5	C2	H12	109.551
C6	C3	C7	109.391	C6	C3	C10	109.391
C6	C3	H13	109.551	C6	C4	C8	109.391
C6	C4	C9	109.391	C6	C4	H14	109.551
C7	C1	C9	109.391	C7	C1	H11	109.551
C7	C3	C10	109.391	C7	C3	H13	109.551
C8	C2	C10	109.391	C8	C2	H12	109.551
C8	C4	C9	109.391	C8	C4	H14	109.551
C9	C1	H11	109.551	C9	C4	H14	109.551
C10	C2	H12	109.551	C10	C3	H13	109.551
H15	C9	H16	107.240	H17	C10	H18	107.240
H19	C7	H20	107.240	H21	C8	H22	107.240
H23	C5	H24	107.240	H25	C6	H26	107.240

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)