CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-386.887942
Energy at 298.15K	-386.908891
HF Energy	-385.889138
Nuclear repulsion energy	590.867842

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 CCD/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2918	0.00
2	A₁	3015	2884	0.00
3	A₁	1582	1514	0.00
4	A₁	1069	1023	0.00
5	A₁	746	714	0.00
6	A₂	1182	1131	0.00
7	E	3015	2884	0.00
7	E	3015	2884	0.00
8	E	1551	1483	0.00
8	E	1551	1483	0.00
9	E	1433	1370	0.00
9	E	1433	1370	0.00
10	E	1285	1229	0.00
10	E	1285	1229	0.00
11	E	908	869	0.00
11	E	908	869	0.00
12	E	411	393	0.00
12	E	411	393	0.00
13	T₁	3056	2923	0.00
13	T₁	3056	2923	0.00
13	T₁	3056	2923	0.00
14	T₁	1411	1349	0.00
14	T₁	1411	1349	0.00
14	T₁	1411	1349	0.00
15	T₁	1341	1283	0.00
15	T₁	1341	1283	0.00
15	T₁	1341	1283	0.00
16	T₁	1178	1127	0.00
16	T₁	1178	1127	0.00
16	T₁	1178	1127	0.00
17	T₁	1064	1018	0.00
17	T₁	1064	1018	0.00
17	T₁	1064	1018	0.00
18	T₁	913	873	0.00
18	T₁	913	873	0.00
18	T₁	913	873	0.00
19	T₁	312	299	0.00
19	T₁	312	299	0.00
19	T₁	312	299	0.00
20	T₂	3063	2930	61.28
20	T₂	3063	2930	61.28
20	T₂	3063	2930	61.28
21	T₂	3040	2908	90.04
21	T₂	3040	2908	90.04
21	T₂	3040	2908	90.04
22	T₂	3015	2884	24.09
22	T₂	3015	2884	24.09
22	T₂	3015	2884	24.09
23	T₂	1562	1494	11.30
23	T₂	1562	1494	11.30
23	T₂	1562	1494	11.30
24	T₂	1430	1368	1.06
24	T₂	1430	1368	1.06
24	T₂	1430	1368	1.06
25	T₂	1357	1298	0.16
25	T₂	1357	1298	0.16
25	T₂	1357	1298	0.16
26	T₂	1142	1093	3.70
26	T₂	1142	1093	3.70
26	T₂	1142	1093	3.70
27	T₂	986	943	1.56
27	T₂	986	943	1.56
27	T₂	986	943	1.56
28	T₂	789	754	0.57
28	T₂	789	754	0.57
28	T₂	789	754	0.57
29	T₂	650	622	0.00
29	T₂	650	622	0.00
29	T₂	650	622	0.00
30	T₂	441	422	0.02
30	T₂	441	422	0.02
30	T₂	441	422	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54053.1 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 51701.7 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 CCD/3-21G*

A	B	C
0.05506	0.05506	0.05506

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

Geometric Data calculated at CCD/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.900	0.900	0.900
C2	-0.900	-0.900	0.900
C3	-0.900	0.900	-0.900
C4	0.900	-0.900	-0.900
C5	0.000	0.000	1.796
C6	0.000	0.000	-1.796
C7	0.000	1.796	0.000
C8	0.000	-1.796	0.000
C9	1.796	0.000	0.000
C10	-1.796	0.000	0.000
H11	1.536	1.536	1.536
H12	-1.536	-1.536	1.536
H13	-1.536	1.536	-1.536
H14	1.536	-1.536	-1.536
H15	2.444	-0.631	0.631
H16	2.444	0.631	-0.631
H17	-2.444	-0.631	-0.631
H18	-2.444	0.631	0.631
H19	-0.631	2.444	0.631
H20	0.631	2.444	-0.631
H21	0.631	-2.444	0.631
H22	-0.631	-2.444	-0.631
H23	-0.631	0.631	2.444
H24	0.631	-0.631	2.444
H25	0.631	0.631	-2.444
H26	-0.631	-0.631	-2.444

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		2.5452	2.5452	2.5452	1.5565	2.9812	1.5565	2.9812	1.5565	2.9812	1.1015	3.5027	3.5027	3.5027	2.1907	2.1907	3.9832	3.3655	2.1907	2.1907	3.3655	3.9832	2.1907	2.1907	3.3655	3.9832
C2	2.5452		2.5452	2.5452	1.5565	2.9812	2.9812	1.5565	2.9812	1.5565	3.5027	1.1015	3.5027	3.5027	3.3655	3.9832	2.1907	2.1907	3.3655	3.9832	2.1907	2.1907	2.1907	2.1907	3.9832	3.3655
C3	2.5452	2.5452		2.5452	2.9812	1.5565	1.5565	2.9812	2.9812	1.5565	3.5027	3.5027	1.1015	3.5027	3.9832	3.3655	2.1907	2.1907	2.1907	2.1907	3.9832	3.3655	3.3655	3.9832	2.1907	2.1907
C4	2.5452	2.5452	2.5452		2.9812	1.5565	2.9812	1.5565	1.5565	2.9812	3.5027	3.5027	3.5027	1.1015	2.1907	2.1907	3.3655	3.9832	3.9832	3.3655	2.1907	2.1907	3.9832	3.3655	2.1907	2.1907
C5	1.5565	1.5565	2.9812	2.9812		3.5921	2.5400	2.5400	2.5400	2.5400	2.1875	2.1875	3.9772	3.9772	2.7801	3.5014	3.5014	2.7801	2.7801	3.5014	2.7801	3.5014	1.1024	1.1024	4.3328	4.3328
C6	2.9812	2.9812	1.5565	1.5565	3.5921		2.5400	2.5400	2.5400	2.5400	3.9772	3.9772	2.1875	2.1875	3.5014	2.7801	2.7801	3.5014	3.5014	2.7801	3.5014	2.7801	4.3328	4.3328	1.1024	1.1024
C7	1.5565	2.9812	1.5565	2.9812	2.5400	2.5400		3.5921	2.5400	2.5400	2.1875	3.9772	2.1875	3.9772	3.5014	2.7801	3.5014	2.7801	1.1024	1.1024	4.3328	4.3328	2.7801	3.5014	2.7801	3.5014
C8	2.9812	1.5565	2.9812	1.5565	2.5400	2.5400	3.5921		2.5400	2.5400	3.9772	2.1875	3.9772	2.1875	2.7801	3.5014	2.7801	3.5014	4.3328	4.3328	1.1024	1.1024	3.5014	2.7801	3.5014	2.7801
C9	1.5565	2.9812	2.9812	1.5565	2.5400	2.5400	2.5400	2.5400		3.5921	2.1875	3.9772	3.9772	2.1875	1.1024	1.1024	4.3328	4.3328	3.5014	2.7801	2.7801	3.5014	3.5014	2.7801	2.7801	3.5014
C10	2.9812	1.5565	1.5565	2.9812	2.5400	2.5400	2.5400	2.5400	3.5921		3.9772	2.1875	2.1875	3.9772	4.3328	4.3328	1.1024	1.1024	2.7801	3.5014	3.5014	2.7801	2.7801	3.5014	3.5014	2.7801
H11	1.1015	3.5027	3.5027	3.5027	2.1875	3.9772	2.1875	3.9772	2.1875	3.9772		4.3439	4.3439	4.3439	2.5174	2.5174	5.0225	4.1806	2.5174	2.5174	4.1806	5.0225	2.5174	2.5174	4.1806	5.0225
H12	3.5027	1.1015	3.5027	3.5027	2.1875	3.9772	3.9772	2.1875	3.9772	2.1875	4.3439		4.3439	4.3439	4.1806	5.0225	2.5174	2.5174	4.1806	5.0225	2.5174	2.5174	2.5174	2.5174	5.0225	4.1806
H13	3.5027	3.5027	1.1015	3.5027	3.9772	2.1875	2.1875	3.9772	3.9772	2.1875	4.3439	4.3439		4.3439	5.0225	4.1806	2.5174	2.5174	2.5174	2.5174	5.0225	4.1806	4.1806	5.0225	2.5174	2.5174
H14	3.5027	3.5027	3.5027	1.1015	3.9772	2.1875	3.9772	2.1875	2.1875	3.9772	4.3439	4.3439	4.3439		2.5174	2.5174	4.1806	5.0225	5.0225	4.1806	2.5174	2.5174	5.0225	4.1806	2.5174	2.5174
H15	2.1907	3.3655	3.9832	2.1907	2.7801	3.5014	3.5014	2.7801	1.1024	4.3328	2.5174	4.1806	5.0225	2.5174		1.7837	5.0481	5.0481	4.3482	3.7858	2.5645	3.7858	3.7858	2.5645	3.7858	4.3482
H16	2.1907	3.9832	3.3655	2.1907	3.5014	2.7801	2.7801	3.5014	1.1024	4.3328	2.5174	5.0225	4.1806	2.5174	1.7837		5.0481	5.0481	3.7858	2.5645	3.7858	4.3482	4.3482	3.7858	2.5645	3.7858
H17	3.9832	2.1907	2.1907	3.3655	3.5014	2.7801	3.5014	2.7801	4.3328	1.1024	5.0225	2.5174	2.5174	4.1806	5.0481	5.0481		1.7837	3.7858	4.3482	3.7858	2.5645	3.7858	4.3482	3.7858	2.5645
H18	3.3655	2.1907	2.1907	3.9832	2.7801	3.5014	2.7801	3.5014	4.3328	1.1024	4.1806	2.5174	2.5174	5.0225	5.0481	5.0481	1.7837		2.5645	3.7858	4.3482	3.7858	2.5645	3.7858	4.3482	3.7858
H19	2.1907	3.3655	2.1907	3.9832	2.7801	3.5014	1.1024	4.3328	3.5014	2.7801	2.5174	4.1806	2.5174	5.0225	4.3482	3.7858	3.7858	2.5645		1.7837	5.0481	5.0481	2.5645	3.7858	3.7858	4.3482
H20	2.1907	3.9832	2.1907	3.3655	3.5014	2.7801	1.1024	4.3328	2.7801	3.5014	2.5174	5.0225	2.5174	4.1806	3.7858	2.5645	4.3482	3.7858	1.7837		5.0481	5.0481	3.7858	4.3482	2.5645	3.7858
H21	3.3655	2.1907	3.9832	2.1907	2.7801	3.5014	4.3328	1.1024	2.7801	3.5014	4.1806	2.5174	5.0225	2.5174	2.5645	3.7858	3.7858	4.3482	5.0481	5.0481		1.7837	3.7858	2.5645	4.3482	3.7858
H22	3.9832	2.1907	3.3655	2.1907	3.5014	2.7801	4.3328	1.1024	3.5014	2.7801	5.0225	2.5174	4.1806	2.5174	3.7858	4.3482	2.5645	3.7858	5.0481	5.0481	1.7837		4.3482	3.7858	3.7858	2.5645
H23	2.1907	2.1907	3.3655	3.9832	1.1024	4.3328	2.7801	3.5014	3.5014	2.7801	2.5174	2.5174	4.1806	5.0225	3.7858	4.3482	3.7858	2.5645	2.5645	3.7858	3.7858	4.3482		1.7837	5.0481	5.0481
H24	2.1907	2.1907	3.9832	3.3655	1.1024	4.3328	3.5014	2.7801	2.7801	3.5014	2.5174	2.5174	5.0225	4.1806	2.5645	3.7858	4.3482	3.7858	3.7858	4.3482	2.5645	3.7858	1.7837		5.0481	5.0481
H25	3.3655	3.9832	2.1907	2.1907	4.3328	1.1024	2.7801	3.5014	2.7801	3.5014	4.1806	5.0225	2.5174	2.5174	3.7858	2.5645	3.7858	4.3482	3.7858	2.5645	4.3482	3.7858	5.0481	5.0481		1.7837
H26	3.9832	3.3655	2.1907	2.1907	4.3328	1.1024	3.5014	2.7801	3.5014	2.7801	5.0225	4.1806	2.5174	2.5174	4.3482	3.7858	2.5645	3.7858	4.3482	3.7858	3.7858	2.5645	5.0481	5.0481	1.7837

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.690	C1	C5	H23	109.781
C1	C5	H24	109.781	C1	C7	C3	109.690
C1	C7	H19	109.781	C1	C7	H20	109.781
C1	C9	C4	109.690	C1	C9	H15	109.781
C1	C9	H16	109.781	C2	C5	H23	109.781
C2	C5	H24	109.781	C2	C8	C4	109.690
C2	C8	H21	109.781	C2	C8	H22	109.781
C2	C10	C3	109.690	C2	C10	H17	109.781
C2	C10	H18	109.781	C3	C6	C4	109.690
C3	C6	H25	109.781	C3	C6	H26	109.781
C3	C7	H19	109.781	C3	C7	H20	109.781
C3	C10	H17	109.781	C3	C10	H18	109.781
C4	C6	H25	109.781	C4	C6	H26	109.781
C4	C8	H21	109.781	C4	C8	H22	109.781
C4	C9	H15	109.781	C4	C9	H16	109.781
C5	C1	C7	109.362	C5	C1	C9	109.362
C5	C1	H11	109.581	C5	C2	C8	109.362
C5	C2	C10	109.362	C5	C2	H12	109.581
C6	C3	C7	109.362	C6	C3	C10	109.362
C6	C3	H13	109.581	C6	C4	C8	109.362
C6	C4	C9	109.362	C6	C4	H14	109.581
C7	C1	C9	109.362	C7	C1	H11	109.581
C7	C3	C10	109.362	C7	C3	H13	109.581
C8	C2	C10	109.362	C8	C2	H12	109.581
C8	C4	C9	109.362	C8	C4	H14	109.581
C9	C1	H11	109.581	C9	C4	H14	109.581
C10	C2	H12	109.581	C10	C3	H13	109.581
H15	C9	H16	108.003	H17	C10	H18	108.003
H19	C7	H20	108.003	H21	C8	H22	108.003
H23	C5	H24	108.003	H25	C6	H26	108.003

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: CCD/3-21G*

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)