CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-389.530496
Energy at 298.15K	-389.551521
HF Energy	-388.051912
Nuclear repulsion energy	599.126917

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=FULL/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3115	2926	0.00
2	A₁	3083	2896	0.00
3	A₁	1547	1453	0.00
4	A₁	1064	999	0.00
5	A₁	781	733	0.00
6	A₂	1142	1072	0.00
7	E	3084	2897	0.00
7	E	3084	2897	0.00
8	E	1511	1419	0.00
8	E	1511	1419	0.00
9	E	1434	1347	0.00
9	E	1434	1347	0.00
10	E	1259	1183	0.00
10	E	1259	1183	0.00
11	E	946	888	0.00
11	E	946	888	0.00
12	E	402	377	0.00
12	E	402	377	0.00
13	T₁	3140	2949	0.00
13	T₁	3140	2949	0.00
13	T₁	3140	2949	0.00
14	T₁	1374	1291	0.00
14	T₁	1374	1291	0.00
14	T₁	1374	1291	0.00
15	T₁	1349	1267	0.00
15	T₁	1349	1267	0.00
15	T₁	1349	1267	0.00
16	T₁	1147	1077	0.00
16	T₁	1147	1077	0.00
16	T₁	1147	1077	0.00
17	T₁	1089	1023	0.00
17	T₁	1089	1023	0.00
17	T₁	1089	1023	0.00
18	T₁	912	856	0.00
18	T₁	912	856	0.00
18	T₁	912	856	0.00
19	T₁	313	294	0.00
19	T₁	313	294	0.00
19	T₁	313	294	0.00
20	T₂	3144	2953	78.30
20	T₂	3144	2953	78.30
20	T₂	3144	2953	78.30
21	T₂	3108	2919	123.93
21	T₂	3108	2919	123.93
21	T₂	3108	2919	123.93
22	T₂	3084	2897	44.95
22	T₂	3084	2897	44.95
22	T₂	3084	2897	44.95
23	T₂	1525	1432	10.79
23	T₂	1525	1432	10.79
23	T₂	1525	1432	10.79
24	T₂	1414	1328	0.33
24	T₂	1414	1328	0.33
24	T₂	1414	1328	0.33
25	T₂	1373	1290	0.04
25	T₂	1373	1290	0.04
25	T₂	1373	1290	0.04
26	T₂	1135	1066	2.56
26	T₂	1135	1066	2.56
26	T₂	1135	1066	2.56
27	T₂	1003	942	1.55
27	T₂	1003	942	1.55
27	T₂	1003	942	1.55
28	T₂	827	777	0.54
28	T₂	827	777	0.54
28	T₂	827	777	0.54
29	T₂	652	612	0.11
29	T₂	652	612	0.11
29	T₂	652	612	0.11
30	T₂	447	420	0.18
30	T₂	447	420	0.18
30	T₂	447	420	0.18

Unscaled Zero Point Vibrational Energy (zpe) 54554.9 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 51237.9 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=FULL/6-31+G**

A	B	C
0.05668	0.05668	0.05668

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

Geometric Data calculated at MP2=FULL/6-31+G**

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	1.517	1.517	1.517
H12	-1.517	-1.517	1.517
H13	-1.517	1.517	-1.517
H14	1.517	-1.517	-1.517
H15	2.418	-0.623	0.623
H16	2.418	0.623	-0.623
H17	-2.418	-0.623	-0.623
H18	-2.418	0.623	0.623
H19	-0.623	2.418	0.623
H20	0.623	2.418	-0.623
H21	0.623	-2.418	0.623
H22	-0.623	-2.418	-0.623
H23	-0.623	0.623	2.418
H24	0.623	-0.623	2.418
H25	0.623	0.623	-2.418
H26	-0.623	-0.623	-2.418

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		2.5050	2.5050	2.5050	1.5325	2.9350	1.5325	2.9350	1.5325	2.9350	1.0941	3.4566	3.4566	3.4566	2.1664	2.1664	3.9328	3.3247	2.1664	2.1664	3.3247	3.9328	2.1664	2.1664	3.3247	3.9328
C2	2.5050		2.5050	2.5050	1.5325	2.9350	2.9350	1.5325	2.9350	1.5325	3.4566	1.0941	3.4566	3.4566	3.3247	3.9328	2.1664	2.1664	3.3247	3.9328	2.1664	2.1664	2.1664	2.1664	3.9328	3.3247
C3	2.5050	2.5050		2.5050	2.9350	1.5325	1.5325	2.9350	2.9350	1.5325	3.4566	3.4566	1.0941	3.4566	3.9328	3.3247	2.1664	2.1664	2.1664	2.1664	3.9328	3.3247	3.3247	3.9328	2.1664	2.1664
C4	2.5050	2.5050	2.5050		2.9350	1.5325	2.9350	1.5325	1.5325	2.9350	3.4566	3.4566	3.4566	1.0941	2.1664	2.1664	3.3247	3.9328	3.9328	3.3247	2.1664	2.1664	3.9328	3.3247	2.1664	2.1664
C5	1.5325	1.5325	2.9350	2.9350		3.5374	2.5013	2.5013	2.5013	2.5013	2.1605	2.1605	3.9246	3.9246	2.7475	3.4576	3.4576	2.7475	2.7475	3.4576	2.7475	3.4576	1.0945	1.0945	4.2786	4.2786
C6	2.9350	2.9350	1.5325	1.5325	3.5374		2.5013	2.5013	2.5013	2.5013	3.9246	3.9246	2.1605	2.1605	3.4576	2.7475	2.7475	3.4576	3.4576	2.7475	3.4576	2.7475	4.2786	4.2786	1.0945	1.0945
C7	1.5325	2.9350	1.5325	2.9350	2.5013	2.5013		3.5374	2.5013	2.5013	2.1605	3.9246	2.1605	3.9246	3.4576	2.7475	3.4576	2.7475	1.0945	1.0945	4.2786	4.2786	2.7475	3.4576	2.7475	3.4576
C8	2.9350	1.5325	2.9350	1.5325	2.5013	2.5013	3.5374		2.5013	2.5013	3.9246	2.1605	3.9246	2.1605	2.7475	3.4576	2.7475	3.4576	4.2786	4.2786	1.0945	1.0945	3.4576	2.7475	3.4576	2.7475
C9	1.5325	2.9350	2.9350	1.5325	2.5013	2.5013	2.5013	2.5013		3.5374	2.1605	3.9246	3.9246	2.1605	1.0945	1.0945	4.2786	4.2786	3.4576	2.7475	2.7475	3.4576	3.4576	2.7475	2.7475	3.4576
C10	2.9350	1.5325	1.5325	2.9350	2.5013	2.5013	2.5013	2.5013	3.5374		3.9246	2.1605	2.1605	3.9246	4.2786	4.2786	1.0945	1.0945	2.7475	3.4576	3.4576	2.7475	2.7475	3.4576	3.4576	2.7475
H11	1.0941	3.4566	3.4566	3.4566	2.1605	3.9246	2.1605	3.9246	2.1605	3.9246		4.2918	4.2918	4.2918	2.4884	2.4884	4.9649	4.1339	2.4884	2.4884	4.1339	4.9649	2.4884	2.4884	4.1339	4.9649
H12	3.4566	1.0941	3.4566	3.4566	2.1605	3.9246	3.9246	2.1605	3.9246	2.1605	4.2918		4.2918	4.2918	4.1339	4.9649	2.4884	2.4884	4.1339	4.9649	2.4884	2.4884	2.4884	2.4884	4.9649	4.1339
H13	3.4566	3.4566	1.0941	3.4566	3.9246	2.1605	2.1605	3.9246	3.9246	2.1605	4.2918	4.2918		4.2918	4.9649	4.1339	2.4884	2.4884	2.4884	2.4884	4.9649	4.1339	4.1339	4.9649	2.4884	2.4884
H14	3.4566	3.4566	3.4566	1.0941	3.9246	2.1605	3.9246	2.1605	2.1605	3.9246	4.2918	4.2918	4.2918		2.4884	2.4884	4.1339	4.9649	4.9649	4.1339	2.4884	2.4884	4.9649	4.1339	2.4884	2.4884
H15	2.1664	3.3247	3.9328	2.1664	2.7475	3.4576	3.4576	2.7475	1.0945	4.2786	2.4884	4.1339	4.9649	2.4884		1.7617	4.9943	4.9943	4.3008	3.7448	2.5390	3.7448	3.7448	2.5390	3.7448	4.3008
H16	2.1664	3.9328	3.3247	2.1664	3.4576	2.7475	2.7475	3.4576	1.0945	4.2786	2.4884	4.9649	4.1339	2.4884	1.7617		4.9943	4.9943	3.7448	2.5390	3.7448	4.3008	4.3008	3.7448	2.5390	3.7448
H17	3.9328	2.1664	2.1664	3.3247	3.4576	2.7475	3.4576	2.7475	4.2786	1.0945	4.9649	2.4884	2.4884	4.1339	4.9943	4.9943		1.7617	3.7448	4.3008	3.7448	2.5390	3.7448	4.3008	3.7448	2.5390
H18	3.3247	2.1664	2.1664	3.9328	2.7475	3.4576	2.7475	3.4576	4.2786	1.0945	4.1339	2.4884	2.4884	4.9649	4.9943	4.9943	1.7617		2.5390	3.7448	4.3008	3.7448	2.5390	3.7448	4.3008	3.7448
H19	2.1664	3.3247	2.1664	3.9328	2.7475	3.4576	1.0945	4.2786	3.4576	2.7475	2.4884	4.1339	2.4884	4.9649	4.3008	3.7448	3.7448	2.5390		1.7617	4.9943	4.9943	2.5390	3.7448	3.7448	4.3008
H20	2.1664	3.9328	2.1664	3.3247	3.4576	2.7475	1.0945	4.2786	2.7475	3.4576	2.4884	4.9649	2.4884	4.1339	3.7448	2.5390	4.3008	3.7448	1.7617		4.9943	4.9943	3.7448	4.3008	2.5390	3.7448
H21	3.3247	2.1664	3.9328	2.1664	2.7475	3.4576	4.2786	1.0945	2.7475	3.4576	4.1339	2.4884	4.9649	2.4884	2.5390	3.7448	3.7448	4.3008	4.9943	4.9943		1.7617	3.7448	2.5390	4.3008	3.7448
H22	3.9328	2.1664	3.3247	2.1664	3.4576	2.7475	4.2786	1.0945	3.4576	2.7475	4.9649	2.4884	4.1339	2.4884	3.7448	4.3008	2.5390	3.7448	4.9943	4.9943	1.7617		4.3008	3.7448	3.7448	2.5390
H23	2.1664	2.1664	3.3247	3.9328	1.0945	4.2786	2.7475	3.4576	3.4576	2.7475	2.4884	2.4884	4.1339	4.9649	3.7448	4.3008	3.7448	2.5390	2.5390	3.7448	3.7448	4.3008		1.7617	4.9943	4.9943
H24	2.1664	2.1664	3.9328	3.3247	1.0945	4.2786	3.4576	2.7475	2.7475	3.4576	2.4884	2.4884	4.9649	4.1339	2.5390	3.7448	4.3008	3.7448	3.7448	4.3008	2.5390	3.7448	1.7617		4.9943	4.9943
H25	3.3247	3.9328	2.1664	2.1664	4.2786	1.0945	2.7475	3.4576	2.7475	3.4576	4.1339	4.9649	2.4884	2.4884	3.7448	2.5390	3.7448	4.3008	3.7448	2.5390	4.3008	3.7448	4.9943	4.9943		1.7617
H26	3.9328	3.3247	2.1664	2.1664	4.2786	1.0945	3.4576	2.7475	3.4576	2.7475	4.9649	4.1339	2.4884	2.4884	4.3008	3.7448	2.5390	3.7448	4.3008	3.7448	3.7448	2.5390	4.9943	4.9943	1.7617

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.633	C1	C5	H23	109.997
C1	C5	H24	109.997	C1	C7	C3	109.633
C1	C7	H19	109.997	C1	C7	H20	109.997
C1	C9	C4	109.633	C1	C9	H15	109.997
C1	C9	H16	109.997	C2	C5	H23	109.997
C2	C5	H24	109.997	C2	C8	C4	109.633
C2	C8	H21	109.997	C2	C8	H22	109.997
C2	C10	C3	109.633	C2	C10	H17	109.997
C2	C10	H18	109.997	C3	C6	C4	109.633
C3	C6	H25	109.997	C3	C6	H26	109.997
C3	C7	H19	109.997	C3	C7	H20	109.997
C3	C10	H17	109.997	C3	C10	H18	109.997
C4	C6	H25	109.997	C4	C6	H26	109.997
C4	C8	H21	109.997	C4	C8	H22	109.997
C4	C9	H15	109.997	C4	C9	H16	109.997
C5	C1	C7	109.390	C5	C1	C9	109.390
C5	C1	H11	109.552	C5	C2	C8	109.390
C5	C2	C10	109.390	C5	C2	H12	109.552
C6	C3	C7	109.390	C6	C3	C10	109.390
C6	C3	H13	109.552	C6	C4	C8	109.390
C6	C4	C9	109.390	C6	C4	H14	109.552
C7	C1	C9	109.390	C7	C1	H11	109.552
C7	C3	C10	109.390	C7	C3	H13	109.552
C8	C2	C10	109.390	C8	C2	H12	109.552
C8	C4	C9	109.390	C8	C4	H14	109.552
C9	C1	H11	109.552	C9	C4	H14	109.552
C10	C2	H12	109.552	C10	C3	H13	109.552
H15	C9	H16	107.190	H17	C10	H18	107.190
H19	C7	H20	107.190	H21	C8	H22	107.190
H23	C5	H24	107.190	H25	C6	H26	107.190

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C10H16 (adamantane)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)