CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-389.066898
Energy at 298.15K	-389.088318
HF Energy	-388.026137
Nuclear repulsion energy	599.873204

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3197	2960	0.00
2	A₁	3161	2926	0.00
3	A₁	1633	1512	0.00
4	A₁	1120	1037	0.00
5	A₁	804	745	0.00
6	A₂	1199	1110	0.00
7	E	3162	2927	0.00
7	E	3162	2927	0.00
8	E	1596	1477	0.00
8	E	1596	1477	0.00
9	E	1511	1399	0.00
9	E	1511	1399	0.00
10	E	1321	1223	0.00
10	E	1321	1223	0.00
11	E	977	904	0.00
11	E	977	904	0.00
12	E	423	392	0.00
12	E	423	392	0.00
13	T₁	3200	2963	0.00
13	T₁	3200	2963	0.00
13	T₁	3200	2963	0.00
14	T₁	1449	1341	0.00
14	T₁	1449	1341	0.00
14	T₁	1449	1341	0.00
15	T₁	1423	1317	0.00
15	T₁	1423	1317	0.00
15	T₁	1423	1317	0.00
16	T₁	1210	1121	0.00
16	T₁	1210	1121	0.00
16	T₁	1210	1121	0.00
17	T₁	1128	1045	0.00
17	T₁	1128	1045	0.00
17	T₁	1128	1045	0.00
18	T₁	958	887	0.00
18	T₁	958	887	0.00
18	T₁	958	887	0.00
19	T₁	333	308	0.00
19	T₁	333	308	0.00
19	T₁	333	308	0.00
20	T₂	3208	2970	93.86
20	T₂	3208	2970	93.86
20	T₂	3208	2970	93.86
21	T₂	3184	2948	134.39
21	T₂	3184	2948	134.39
21	T₂	3184	2948	134.39
22	T₂	3161	2927	22.15
22	T₂	3161	2927	22.15
22	T₂	3161	2927	22.15
23	T₂	1610	1490	9.10
23	T₂	1610	1490	9.10
23	T₂	1610	1490	9.10
24	T₂	1492	1381	0.04
24	T₂	1492	1381	0.04
24	T₂	1492	1381	0.04
25	T₂	1456	1348	0.25
25	T₂	1456	1348	0.25
25	T₂	1456	1348	0.25
26	T₂	1193	1105	3.58
26	T₂	1193	1105	3.58
26	T₂	1193	1105	3.58
27	T₂	1042	965	1.32
27	T₂	1042	965	1.32
27	T₂	1042	965	1.32
28	T₂	854	791	0.36
28	T₂	854	791	0.36
28	T₂	854	791	0.36
29	T₂	687	636	0.05
29	T₂	687	636	0.05
29	T₂	687	636	0.05
30	T₂	471	436	0.07
30	T₂	471	436	0.07
30	T₂	471	436	0.07

Unscaled Zero Point Vibrational Energy (zpe) 56633.8 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 52431.5 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 CISD/6-31G*

A	B	C
0.05680	0.05680	0.05680

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

Geometric Data calculated at CISD/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.885	0.885	0.885
C2	-0.885	-0.885	0.885
C3	-0.885	0.885	-0.885
C4	0.885	-0.885	-0.885
C5	0.000	0.000	1.767
C6	0.000	0.000	-1.767
C7	0.000	1.767	0.000
C8	0.000	-1.767	0.000
C9	1.767	0.000	0.000
C10	-1.767	0.000	0.000
H11	1.515	1.515	1.515
H12	-1.515	-1.515	1.515
H13	-1.515	1.515	-1.515
H14	1.515	-1.515	-1.515
H15	2.416	-0.619	0.619
H16	2.416	0.619	-0.619
H17	-2.416	-0.619	-0.619
H18	-2.416	0.619	0.619
H19	-0.619	2.416	0.619
H20	0.619	2.416	-0.619
H21	0.619	-2.416	0.619
H22	-0.619	-2.416	-0.619
H23	-0.619	0.619	2.416
H24	0.619	-0.619	2.416
H25	0.619	0.619	-2.416
H26	-0.619	-0.619	-2.416

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		2.5042	2.5042	2.5042	1.5311	2.9327	1.5311	2.9327	1.5311	2.9327	1.0898	3.4519	3.4519	3.4519	2.1630	2.1630	3.9280	3.3232	2.1630	2.1630	3.3232	3.9280	2.1630	2.1630	3.3232	3.9280
C2	2.5042		2.5042	2.5042	1.5311	2.9327	2.9327	1.5311	2.9327	1.5311	3.4519	1.0898	3.4519	3.4519	3.3232	3.9280	2.1630	2.1630	3.3232	3.9280	2.1630	2.1630	2.1630	2.1630	3.9280	3.3232
C3	2.5042	2.5042		2.5042	2.9327	1.5311	1.5311	2.9327	2.9327	1.5311	3.4519	3.4519	1.0898	3.4519	3.9280	3.3232	2.1630	2.1630	2.1630	2.1630	3.9280	3.3232	3.3232	3.9280	2.1630	2.1630
C4	2.5042	2.5042	2.5042		2.9327	1.5311	2.9327	1.5311	1.5311	2.9327	3.4519	3.4519	3.4519	1.0898	2.1630	2.1630	3.3232	3.9280	3.9280	3.3232	2.1630	2.1630	3.9280	3.3232	2.1630	2.1630
C5	1.5311	1.5311	2.9327	2.9327		3.5332	2.4983	2.4983	2.4983	2.4983	2.1567	2.1567	3.9184	3.9184	2.7457	3.4517	3.4517	2.7457	2.7457	3.4517	2.7457	3.4517	1.0904	1.0904	4.2737	4.2737
C6	2.9327	2.9327	1.5311	1.5311	3.5332		2.4983	2.4983	2.4983	2.4983	3.9184	3.9184	2.1567	2.1567	3.4517	2.7457	2.7457	3.4517	3.4517	2.7457	3.4517	2.7457	4.2737	4.2737	1.0904	1.0904
C7	1.5311	2.9327	1.5311	2.9327	2.4983	2.4983		3.5332	2.4983	2.4983	2.1567	3.9184	2.1567	3.9184	3.4517	2.7457	3.4517	2.7457	1.0904	1.0904	4.2737	4.2737	2.7457	3.4517	2.7457	3.4517
C8	2.9327	1.5311	2.9327	1.5311	2.4983	2.4983	3.5332		2.4983	2.4983	3.9184	2.1567	3.9184	2.1567	2.7457	3.4517	2.7457	3.4517	4.2737	4.2737	1.0904	1.0904	3.4517	2.7457	3.4517	2.7457
C9	1.5311	2.9327	2.9327	1.5311	2.4983	2.4983	2.4983	2.4983		3.5332	2.1567	3.9184	3.9184	2.1567	1.0904	1.0904	4.2737	4.2737	3.4517	2.7457	2.7457	3.4517	3.4517	2.7457	2.7457	3.4517
C10	2.9327	1.5311	1.5311	2.9327	2.4983	2.4983	2.4983	2.4983	3.5332		3.9184	2.1567	2.1567	3.9184	4.2737	4.2737	1.0904	1.0904	2.7457	3.4517	3.4517	2.7457	2.7457	3.4517	3.4517	2.7457
H11	1.0898	3.4519	3.4519	3.4519	2.1567	3.9184	2.1567	3.9184	2.1567	3.9184		4.2839	4.2839	4.2839	2.4835	2.4835	4.9557	4.1300	2.4835	2.4835	4.1300	4.9557	2.4835	2.4835	4.1300	4.9557
H12	3.4519	1.0898	3.4519	3.4519	2.1567	3.9184	3.9184	2.1567	3.9184	2.1567	4.2839		4.2839	4.2839	4.1300	4.9557	2.4835	2.4835	4.1300	4.9557	2.4835	2.4835	2.4835	2.4835	4.9557	4.1300
H13	3.4519	3.4519	1.0898	3.4519	3.9184	2.1567	2.1567	3.9184	3.9184	2.1567	4.2839	4.2839		4.2839	4.9557	4.1300	2.4835	2.4835	2.4835	2.4835	4.9557	4.1300	4.1300	4.9557	2.4835	2.4835
H14	3.4519	3.4519	3.4519	1.0898	3.9184	2.1567	3.9184	2.1567	2.1567	3.9184	4.2839	4.2839	4.2839		2.4835	2.4835	4.1300	4.9557	4.9557	4.1300	2.4835	2.4835	4.9557	4.1300	2.4835	2.4835
H15	2.1630	3.3232	3.9280	2.1630	2.7457	3.4517	3.4517	2.7457	1.0904	4.2737	2.4835	4.1300	4.9557	2.4835		1.7512	4.9890	4.9890	4.2930	3.7388	2.5417	3.7388	3.7388	2.5417	3.7388	4.2930
H16	2.1630	3.9280	3.3232	2.1630	3.4517	2.7457	2.7457	3.4517	1.0904	4.2737	2.4835	4.9557	4.1300	2.4835	1.7512		4.9890	4.9890	3.7388	2.5417	3.7388	4.2930	4.2930	3.7388	2.5417	3.7388
H17	3.9280	2.1630	2.1630	3.3232	3.4517	2.7457	3.4517	2.7457	4.2737	1.0904	4.9557	2.4835	2.4835	4.1300	4.9890	4.9890		1.7512	3.7388	4.2930	3.7388	2.5417	3.7388	4.2930	3.7388	2.5417
H18	3.3232	2.1630	2.1630	3.9280	2.7457	3.4517	2.7457	3.4517	4.2737	1.0904	4.1300	2.4835	2.4835	4.9557	4.9890	4.9890	1.7512		2.5417	3.7388	4.2930	3.7388	2.5417	3.7388	4.2930	3.7388
H19	2.1630	3.3232	2.1630	3.9280	2.7457	3.4517	1.0904	4.2737	3.4517	2.7457	2.4835	4.1300	2.4835	4.9557	4.2930	3.7388	3.7388	2.5417		1.7512	4.9890	4.9890	2.5417	3.7388	3.7388	4.2930
H20	2.1630	3.9280	2.1630	3.3232	3.4517	2.7457	1.0904	4.2737	2.7457	3.4517	2.4835	4.9557	2.4835	4.1300	3.7388	2.5417	4.2930	3.7388	1.7512		4.9890	4.9890	3.7388	4.2930	2.5417	3.7388
H21	3.3232	2.1630	3.9280	2.1630	2.7457	3.4517	4.2737	1.0904	2.7457	3.4517	4.1300	2.4835	4.9557	2.4835	2.5417	3.7388	3.7388	4.2930	4.9890	4.9890		1.7512	3.7388	2.5417	4.2930	3.7388
H22	3.9280	2.1630	3.3232	2.1630	3.4517	2.7457	4.2737	1.0904	3.4517	2.7457	4.9557	2.4835	4.1300	2.4835	3.7388	4.2930	2.5417	3.7388	4.9890	4.9890	1.7512		4.2930	3.7388	3.7388	2.5417
H23	2.1630	2.1630	3.3232	3.9280	1.0904	4.2737	2.7457	3.4517	3.4517	2.7457	2.4835	2.4835	4.1300	4.9557	3.7388	4.2930	3.7388	2.5417	2.5417	3.7388	3.7388	4.2930		1.7512	4.9890	4.9890
H24	2.1630	2.1630	3.9280	3.3232	1.0904	4.2737	3.4517	2.7457	2.7457	3.4517	2.4835	2.4835	4.9557	4.1300	2.5417	3.7388	4.2930	3.7388	3.7388	4.2930	2.5417	3.7388	1.7512		4.9890	4.9890
H25	3.3232	3.9280	2.1630	2.1630	4.2737	1.0904	2.7457	3.4517	2.7457	3.4517	4.1300	4.9557	2.4835	2.4835	3.7388	2.5417	3.7388	4.2930	3.7388	2.5417	4.2930	3.7388	4.9890	4.9890		1.7512
H26	3.9280	3.3232	2.1630	2.1630	4.2737	1.0904	3.4517	2.7457	3.4517	2.7457	4.9557	4.1300	2.4835	2.4835	4.2930	3.7388	2.5417	3.7388	4.2930	3.7388	3.7388	2.5417	4.9890	4.9890	1.7512

picture of adamantane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	C2	109.724	C1	C5	H23	110.060
C1	C5	H24	110.060	C1	C7	C3	109.724
C1	C7	H19	110.060	C1	C7	H20	110.060
C1	C9	C4	109.724	C1	C9	H15	110.060
C1	C9	H16	110.060	C2	C5	H23	110.060
C2	C5	H24	110.060	C2	C8	C4	109.724
C2	C8	H21	110.060	C2	C8	H22	110.060
C2	C10	C3	109.724	C2	C10	H17	110.060
C2	C10	H18	110.060	C3	C6	C4	109.724
C3	C6	H25	110.060	C3	C6	H26	110.060
C3	C7	H19	110.060	C3	C7	H20	110.060
C3	C10	H17	110.060	C3	C10	H18	110.060
C4	C6	H25	110.060	C4	C6	H26	110.060
C4	C8	H21	110.060	C4	C8	H22	110.060
C4	C9	H15	110.060	C4	C9	H16	110.060
C5	C1	C7	109.344	C5	C1	C9	109.344
C5	C1	H11	109.598	C5	C2	C8	109.344
C5	C2	C10	109.344	C5	C2	H12	109.598
C6	C3	C7	109.344	C6	C3	C10	109.344
C6	C3	H13	109.598	C6	C4	C8	109.344
C6	C4	C9	109.344	C6	C4	H14	109.598
C7	C1	C9	109.344	C7	C1	H11	109.598
C7	C3	C10	109.344	C7	C3	H13	109.598
C8	C2	C10	109.344	C8	C2	H12	109.598
C8	C4	C9	109.344	C8	C4	H14	109.598
C9	C1	H11	109.598	C9	C4	H14	109.598
C10	C2	H12	109.598	C10	C3	H13	109.598
H15	C9	H16	106.838	H17	C10	H18	106.838
H19	C7	H20	106.838	H21	C8	H22	106.838
H23	C5	H24	106.838	H25	C6	H26	106.838

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₀H₁₆ (adamantane)

using model chemistry: CISD/6-31G*

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: CISD/6-31G*

States and conformations

All results from a given calculation for C₁₀H₁₆ (adamantane)