CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31+G**

	hartrees
Energy at 0K	-389.609493
Energy at 298.15K	-389.630595
HF Energy	-388.052264
Nuclear repulsion energy	597.757081

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 MP3=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3141	2926	0.00
2	A₁	3103	2891	0.00
3	A₁	1567	1460	0.00
4	A₁	1080	1006	0.00
5	A₁	781	727	0.00
6	A₂	1152	1073	0.00
7	E	3102	2890	0.00
7	E	3102	2890	0.00
8	E	1532	1427	0.00
8	E	1532	1427	0.00
9	E	1449	1350	0.00
9	E	1449	1350	0.00
10	E	1268	1182	0.00
10	E	1268	1182	0.00
11	E	944	880	0.00
11	E	944	880	0.00
12	E	407	379	0.00
12	E	407	379	0.00
13	T₁	3148	2932	0.00
13	T₁	3148	2932	0.00
13	T₁	3148	2932	0.00
14	T₁	1391	1296	0.00
14	T₁	1391	1296	0.00
14	T₁	1391	1296	0.00
15	T₁	1364	1270	0.00
15	T₁	1364	1270	0.00
15	T₁	1364	1270	0.00
16	T₁	1159	1080	0.00
16	T₁	1159	1080	0.00
16	T₁	1159	1080	0.00
17	T₁	1091	1016	0.00
17	T₁	1091	1016	0.00
17	T₁	1091	1016	0.00
18	T₁	919	857	0.00
18	T₁	919	857	0.00
18	T₁	919	857	0.00
19	T₁	317	295	0.00
19	T₁	317	295	0.00
19	T₁	317	295	0.00
20	T₂	3153	2938	85.43
20	T₂	3153	2938	85.43
20	T₂	3153	2938	85.43
21	T₂	3131	2917	127.25
21	T₂	3131	2917	127.25
21	T₂	3131	2917	127.25
22	T₂	3102	2890	48.38
22	T₂	3102	2890	48.38
22	T₂	3102	2890	48.38
23	T₂	1545	1439	9.09
23	T₂	1545	1439	9.09
23	T₂	1545	1439	9.09
24	T₂	1431	1333	0.12
24	T₂	1431	1333	0.12
24	T₂	1431	1333	0.12
25	T₂	1393	1298	0.12
25	T₂	1393	1298	0.12
25	T₂	1393	1298	0.12
26	T₂	1144	1066	2.68
26	T₂	1144	1066	2.68
26	T₂	1144	1066	2.68
27	T₂	1006	938	1.15
27	T₂	1006	938	1.15
27	T₂	1006	938	1.15
28	T₂	826	770	0.46
28	T₂	826	770	0.46
28	T₂	826	770	0.46
29	T₂	660	615	0.10
29	T₂	660	615	0.10
29	T₂	660	615	0.10
30	T₂	450	419	0.14
30	T₂	450	419	0.14
30	T₂	450	419	0.14

Unscaled Zero Point Vibrational Energy (zpe) 54958.1 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 51199.0 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 MP3=FULL/6-31+G**

A	B	C
0.05638	0.05638	0.05638

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

Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.889	0.889	0.889
C2	-0.889	-0.889	0.889
C3	-0.889	0.889	-0.889
C4	0.889	-0.889	-0.889
C5	0.000	0.000	1.774
C6	0.000	0.000	-1.774
C7	0.000	1.774	0.000
C8	0.000	-1.774	0.000
C9	1.774	0.000	0.000
C10	-1.774	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	2.422	-0.622	0.622
H16	2.422	0.622	-0.622
H17	-2.422	-0.622	-0.622
H18	-2.422	0.622	0.622
H19	-0.622	2.422	0.622
H20	0.622	2.422	-0.622
H21	0.622	-2.422	0.622
H22	-0.622	-2.422	-0.622
H23	-0.622	0.622	2.422
H24	0.622	-0.622	2.422
H25	0.622	0.622	-2.422
H26	-0.622	-0.622	-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		2.5138	2.5138	2.5138	1.5372	2.9443	1.5372	2.9443	1.5372	2.9443	1.0916	3.4629	3.4629	3.4629	2.1690	2.1690	3.9403	3.3321	2.1690	2.1690	3.3321	3.9403	2.1690	2.1690	3.3321	3.9403
C2	2.5138		2.5138	2.5138	1.5372	2.9443	2.9443	1.5372	2.9443	1.5372	3.4629	1.0916	3.4629	3.4629	3.3321	3.9403	2.1690	2.1690	3.3321	3.9403	2.1690	2.1690	2.1690	2.1690	3.9403	3.3321
C3	2.5138	2.5138		2.5138	2.9443	1.5372	1.5372	2.9443	2.9443	1.5372	3.4629	3.4629	1.0916	3.4629	3.9403	3.3321	2.1690	2.1690	2.1690	2.1690	3.9403	3.3321	3.3321	3.9403	2.1690	2.1690
C4	2.5138	2.5138	2.5138		2.9443	1.5372	2.9443	1.5372	1.5372	2.9443	3.4629	3.4629	3.4629	1.0916	2.1690	2.1690	3.3321	3.9403	3.9403	3.3321	2.1690	2.1690	3.9403	3.3321	2.1690	2.1690
C5	1.5372	1.5372	2.9443	2.9443		3.5477	2.5086	2.5086	2.5086	2.5086	2.1632	2.1632	3.9316	3.9316	2.7530	3.4632	3.4632	2.7530	2.7530	3.4632	2.7530	3.4632	1.0928	1.0928	4.2870	4.2870
C6	2.9443	2.9443	1.5372	1.5372	3.5477		2.5086	2.5086	2.5086	2.5086	3.9316	3.9316	2.1632	2.1632	3.4632	2.7530	2.7530	3.4632	3.4632	2.7530	3.4632	2.7530	4.2870	4.2870	1.0928	1.0928
C7	1.5372	2.9443	1.5372	2.9443	2.5086	2.5086		3.5477	2.5086	2.5086	2.1632	3.9316	2.1632	3.9316	3.4632	2.7530	3.4632	2.7530	1.0928	1.0928	4.2870	4.2870	2.7530	3.4632	2.7530	3.4632
C8	2.9443	1.5372	2.9443	1.5372	2.5086	2.5086	3.5477		2.5086	2.5086	3.9316	2.1632	3.9316	2.1632	2.7530	3.4632	2.7530	3.4632	4.2870	4.2870	1.0928	1.0928	3.4632	2.7530	3.4632	2.7530
C9	1.5372	2.9443	2.9443	1.5372	2.5086	2.5086	2.5086	2.5086		3.5477	2.1632	3.9316	3.9316	2.1632	1.0928	1.0928	4.2870	4.2870	3.4632	2.7530	2.7530	3.4632	3.4632	2.7530	2.7530	3.4632
C10	2.9443	1.5372	1.5372	2.9443	2.5086	2.5086	2.5086	2.5086	3.5477		3.9316	2.1632	2.1632	3.9316	4.2870	4.2870	1.0928	1.0928	2.7530	3.4632	3.4632	2.7530	2.7530	3.4632	3.4632	2.7530
H11	1.0916	3.4629	3.4629	3.4629	2.1632	3.9316	2.1632	3.9316	2.1632	3.9316		4.2963	4.2963	4.2963	2.4908	2.4908	4.9699	4.1400	2.4908	2.4908	4.1400	4.9699	2.4908	2.4908	4.1400	4.9699
H12	3.4629	1.0916	3.4629	3.4629	2.1632	3.9316	3.9316	2.1632	3.9316	2.1632	4.2963		4.2963	4.2963	4.1400	4.9699	2.4908	2.4908	4.1400	4.9699	2.4908	2.4908	2.4908	2.4908	4.9699	4.1400
H13	3.4629	3.4629	1.0916	3.4629	3.9316	2.1632	2.1632	3.9316	3.9316	2.1632	4.2963	4.2963		4.2963	4.9699	4.1400	2.4908	2.4908	2.4908	2.4908	4.9699	4.1400	4.1400	4.9699	2.4908	2.4908
H14	3.4629	3.4629	3.4629	1.0916	3.9316	2.1632	3.9316	2.1632	2.1632	3.9316	4.2963	4.2963	4.2963		2.4908	2.4908	4.1400	4.9699	4.9699	4.1400	2.4908	2.4908	4.9699	4.1400	2.4908	2.4908
H15	2.1690	3.3321	3.9403	2.1690	2.7530	3.4632	3.4632	2.7530	1.0928	4.2870	2.4908	4.1400	4.9699	2.4908		1.7597	5.0011	5.0011	4.3050	3.7488	2.5452	3.7488	3.7488	2.5452	3.7488	4.3050
H16	2.1690	3.9403	3.3321	2.1690	3.4632	2.7530	2.7530	3.4632	1.0928	4.2870	2.4908	4.9699	4.1400	2.4908	1.7597		5.0011	5.0011	3.7488	2.5452	3.7488	4.3050	4.3050	3.7488	2.5452	3.7488
H17	3.9403	2.1690	2.1690	3.3321	3.4632	2.7530	3.4632	2.7530	4.2870	1.0928	4.9699	2.4908	2.4908	4.1400	5.0011	5.0011		1.7597	3.7488	4.3050	3.7488	2.5452	3.7488	4.3050	3.7488	2.5452
H18	3.3321	2.1690	2.1690	3.9403	2.7530	3.4632	2.7530	3.4632	4.2870	1.0928	4.1400	2.4908	2.4908	4.9699	5.0011	5.0011	1.7597		2.5452	3.7488	4.3050	3.7488	2.5452	3.7488	4.3050	3.7488
H19	2.1690	3.3321	2.1690	3.9403	2.7530	3.4632	1.0928	4.2870	3.4632	2.7530	2.4908	4.1400	2.4908	4.9699	4.3050	3.7488	3.7488	2.5452		1.7597	5.0011	5.0011	2.5452	3.7488	3.7488	4.3050
H20	2.1690	3.9403	2.1690	3.3321	3.4632	2.7530	1.0928	4.2870	2.7530	3.4632	2.4908	4.9699	2.4908	4.1400	3.7488	2.5452	4.3050	3.7488	1.7597		5.0011	5.0011	3.7488	4.3050	2.5452	3.7488
H21	3.3321	2.1690	3.9403	2.1690	2.7530	3.4632	4.2870	1.0928	2.7530	3.4632	4.1400	2.4908	4.9699	2.4908	2.5452	3.7488	3.7488	4.3050	5.0011	5.0011		1.7597	3.7488	2.5452	4.3050	3.7488
H22	3.9403	2.1690	3.3321	2.1690	3.4632	2.7530	4.2870	1.0928	3.4632	2.7530	4.9699	2.4908	4.1400	2.4908	3.7488	4.3050	2.5452	3.7488	5.0011	5.0011	1.7597		4.3050	3.7488	3.7488	2.5452
H23	2.1690	2.1690	3.3321	3.9403	1.0928	4.2870	2.7530	3.4632	3.4632	2.7530	2.4908	2.4908	4.1400	4.9699	3.7488	4.3050	3.7488	2.5452	2.5452	3.7488	3.7488	4.3050		1.7597	5.0011	5.0011
H24	2.1690	2.1690	3.9403	3.3321	1.0928	4.2870	3.4632	2.7530	2.7530	3.4632	2.4908	2.4908	4.9699	4.1400	2.5452	3.7488	4.3050	3.7488	3.7488	4.3050	2.5452	3.7488	1.7597		5.0011	5.0011
H25	3.3321	3.9403	2.1690	2.1690	4.2870	1.0928	2.7530	3.4632	2.7530	3.4632	4.1400	4.9699	2.4908	2.4908	3.7488	2.5452	3.7488	4.3050	3.7488	2.5452	4.3050	3.7488	5.0011	5.0011		1.7597
H26	3.9403	3.3321	2.1690	2.1690	4.2870	1.0928	3.4632	2.7530	3.4632	2.7530	4.9699	4.1400	2.4908	2.4908	4.3050	3.7488	2.5452	3.7488	4.3050	3.7488	3.7488	2.5452	5.0011	5.0011	1.7597

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.695	C1	C5	H23	109.966
C1	C5	H24	109.966	C1	C7	C3	109.695
C1	C7	H19	109.966	C1	C7	H20	109.966
C1	C9	C4	109.695	C1	C9	H15	109.966
C1	C9	H16	109.966	C2	C5	H23	109.966
C2	C5	H24	109.966	C2	C8	C4	109.695
C2	C8	H21	109.966	C2	C8	H22	109.966
C2	C10	C3	109.695	C2	C10	H17	109.966
C2	C10	H18	109.966	C3	C6	C4	109.695
C3	C6	H25	109.966	C3	C6	H26	109.966
C3	C7	H19	109.966	C3	C7	H20	109.966
C3	C10	H17	109.966	C3	C10	H18	109.966
C4	C6	H25	109.966	C4	C6	H26	109.966
C4	C8	H21	109.966	C4	C8	H22	109.966
C4	C9	H15	109.966	C4	C9	H16	109.966
C5	C1	C7	109.359	C5	C1	C9	109.359
C5	C1	H11	109.583	C5	C2	C8	109.359
C5	C2	C10	109.359	C5	C2	H12	109.583
C6	C3	C7	109.359	C6	C3	C10	109.359
C6	C3	H13	109.583	C6	C4	C8	109.359
C6	C4	C9	109.359	C6	C4	H14	109.583
C7	C1	C9	109.359	C7	C1	H11	109.583
C7	C3	C10	109.359	C7	C3	H13	109.583
C8	C2	C10	109.359	C8	C2	H12	109.583
C8	C4	C9	109.359	C8	C4	H14	109.583
C9	C1	H11	109.583	C9	C4	H14	109.583
C10	C2	H12	109.583	C10	C3	H13	109.583
H15	C9	H16	107.251	H17	C10	H18	107.251
H19	C7	H20	107.251	H21	C8	H22	107.251
H23	C5	H24	107.251	H25	C6	H26	107.251

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)