CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A₁

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-314.044344
Energy at 298.15K
HF Energy	-313.317900
Nuclear repulsion energy	430.072709

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3115	3001	0.00
2	A_1g	3025	2914	0.00
3	A_1g	1558	1500	0.00
4	A_1g	1475	1421	0.00
5	A_1g	1312	1263	0.00
6	A_1g	900	867	0.00
7	A_1g	633	610	0.00
8	A_1g	387	372	0.00
9	A_1u	3132	3016	0.00
10	A_1u	1545	1488	0.00
11	A_1u	985	949	0.00
12	A_1u	248	239	0.00
13	A_1u	114i	110i	0.00
14	A_2g	3114	2999	0.00
15	A_2g	1517	1461	0.00
16	A_2g	968	933	0.00
17	A_2g	93	90	0.00
18	A_2u	3111	2996	205.41
19	A_2u	3015	2904	58.76
20	A_2u	1560	1502	39.13
21	A_2u	1455	1401	33.41
22	A_2u	1233	1188	30.09
23	A_2u	790	761	2.81
24	A_2u	491	473	0.09
25	E_g	3134	3018	0.00
25	E_g	3134	3018	0.00
26	E_g	3100	2986	0.00
26	E_g	3100	2986	0.00
27	E_g	3014	2903	0.00
27	E_g	3014	2903	0.00
28	E_g	1562	1505	0.00
28	E_g	1562	1505	0.00
29	E_g	1531	1474	0.00
29	E_g	1531	1474	0.00
30	E_g	1433	1380	0.00
30	E_g	1433	1380	0.00
31	E_g	1286	1238	0.00
31	E_g	1286	1238	0.00
32	E_g	1086	1046	0.00
32	E_g	1086	1046	0.00
33	E_g	941	906	0.00
33	E_g	941	906	0.00
34	E_g	478	461	0.00
34	E_g	478	461	0.00
35	E_g	384	370	0.00
35	E_g	384	370	0.00
36	E_g	218	210	0.00
36	E_g	218	210	0.00
37	E_u	3128	3012	138.25
37	E_u	3128	3012	138.25
38	E_u	3105	2990	2.54
38	E_u	3105	2990	2.54
39	E_u	3017	2906	64.53
39	E_u	3017	2906	64.53
40	E_u	1548	1491	16.95
40	E_u	1548	1491	16.95
41	E_u	1527	1471	1.99
41	E_u	1527	1471	1.99
42	E_u	1444	1391	24.37
42	E_u	1444	1391	24.37
43	E_u	1226	1181	7.97
43	E_u	1226	1181	7.97
44	E_u	1039	1001	0.51
44	E_u	1039	1001	0.51
45	E_u	949	914	1.05
45	E_u	949	914	1.05
46	E_u	392	378	0.14
46	E_u	392	378	0.14
47	E_u	302	291	0.00
47	E_u	302	291	0.00
48	E_u	230	221	0.00
48	E_u	230	221	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53848.4 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 51861.4 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/LANL2DZ

A	B	C
0.07498	0.05340	0.05340

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.801
C2	0.000	0.000	-0.801
C3	0.000	1.460	1.378
C4	-1.264	-0.730	1.378
C5	1.264	-0.730	1.378
C6	0.000	-1.460	-1.378
C7	-1.264	0.730	-1.378
C8	1.264	0.730	-1.378
H9	0.000	1.411	2.484
H10	-0.897	2.025	1.068
H11	0.897	2.025	1.068
H12	-1.222	-0.706	2.484
H13	-1.305	-1.789	1.068
H14	-2.202	-0.235	1.068
H15	1.222	-0.706	2.484
H16	2.202	-0.235	1.068
H17	1.305	-1.789	1.068
H18	0.000	-1.411	-2.484
H19	-0.897	-2.025	-1.068
H20	0.897	-2.025	-1.068
H21	-1.222	0.706	-2.484
H22	-1.305	1.789	-1.068
H23	-2.202	0.235	-1.068
H24	1.222	0.706	-2.484
H25	2.202	0.235	-1.068
H26	1.305	1.789	-1.068

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22	H23	H24	H25	H26
C1		1.6018	1.5700	1.5700	1.5700	2.6230	2.6230	2.6230	2.1968	2.2307	2.2307	2.1968	2.2307	2.2307	2.1968	2.2307	2.2307	3.5756	2.8980	2.8980	3.5756	2.8980	2.8980	3.5756	2.8980	2.8980
C2	1.6018		2.6230	2.6230	2.6230	1.5700	1.5700	1.5700	3.5756	2.8980	2.8980	3.5756	2.8980	2.8980	3.5756	2.8980	2.8980	2.1968	2.2307	2.2307	2.1968	2.2307	2.2307	2.1968	2.2307	2.2307
C3	1.5700	2.6230		2.5288	2.5288	4.0155	3.1192	3.1192	1.1072	1.1046	1.1046	2.7217	3.5153	2.7963	2.7217	2.7963	3.5153	4.8129	4.3513	4.3513	4.1210	2.7922	3.5120	4.1210	3.5120	2.7922
C4	1.5700	2.6230	2.5288		2.5288	3.1192	3.1192	4.0155	2.7217	2.7963	3.5153	1.1072	1.1046	1.1046	2.7217	3.5153	2.7963	4.1210	2.7922	3.5120	4.1210	3.5120	2.7922	4.8129	4.3513	4.3513
C5	1.5700	2.6230	2.5288	2.5288		3.1192	4.0155	3.1192	2.7217	3.5153	2.7963	2.7217	2.7963	3.5153	1.1072	1.1046	1.1046	4.1210	3.5120	2.7922	4.8129	4.3513	4.3513	4.1210	2.7922	3.5120
C6	2.6230	1.5700	4.0155	3.1192	3.1192		2.5288	2.5288	4.8129	4.3513	4.3513	4.1210	2.7922	3.5120	4.1210	3.5120	2.7922	1.1072	1.1046	1.1046	2.7217	3.5153	2.7963	2.7217	2.7963	3.5153
C7	2.6230	1.5700	3.1192	3.1192	4.0155	2.5288		2.5288	4.1210	2.7922	3.5120	4.1210	3.5120	2.7922	4.8129	4.3513	4.3513	2.7217	2.7963	3.5153	1.1072	1.1046	1.1046	2.7217	3.5153	2.7963
C8	2.6230	1.5700	3.1192	4.0155	3.1192	2.5288	2.5288		4.1210	3.5120	2.7922	4.8129	4.3513	4.3513	4.1210	2.7922	3.5120	2.7217	3.5153	2.7963	2.7217	2.7963	3.5153	1.1072	1.1046	1.1046
H9	2.1968	3.5756	1.1072	2.7217	2.7217	4.8129	4.1210	4.1210		1.7851	1.7851	2.4445	3.7353	3.0929	2.4445	3.0929	3.7353	5.7146	5.0232	5.0232	5.1653	3.8035	4.3420	5.1653	4.3420	3.8035
H10	2.2307	2.8980	1.1046	2.7963	3.5153	4.3513	2.7922	3.5120	1.7851		1.7945	3.0929	3.8359	2.6097	3.7353	3.8359	4.4042	5.0232	4.5785	4.9176	3.8035	2.1877	3.0772	4.3420	4.1680	3.0772
H11	2.2307	2.8980	1.1046	3.5153	2.7963	4.3513	3.5120	2.7922	1.7851	1.7945		3.7353	4.4042	3.8359	3.0929	2.6097	3.8359	5.0232	4.9176	4.5785	4.3420	3.0772	4.1680	3.8035	3.0772	2.1877
H12	2.1968	3.5756	2.7217	1.1072	2.7217	4.1210	4.1210	4.8129	2.4445	3.0929	3.7353		1.7851	1.7851	2.4445	3.7353	3.0929	5.1653	3.8035	4.3420	5.1653	4.3420	3.8035	5.7146	5.0232	5.0232
H13	2.2307	2.8980	3.5153	1.1046	2.7963	2.7922	3.5120	4.3513	3.7353	3.8359	4.4042	1.7851		1.7945	3.0929	3.8359	2.6097	3.8035	2.1877	3.0772	4.3420	4.1680	3.0772	5.0232	4.5785	4.9176
H14	2.2307	2.8980	2.7963	1.1046	3.5153	3.5120	2.7922	4.3513	3.0929	2.6097	3.8359	1.7851	1.7945		3.7353	4.4042	3.8359	4.3420	3.0772	4.1680	3.8035	3.0772	2.1877	5.0232	4.9176	4.5785
H15	2.1968	3.5756	2.7217	2.7217	1.1072	4.1210	4.8129	4.1210	2.4445	3.7353	3.0929	2.4445	3.0929	3.7353		1.7851	1.7851	5.1653	4.3420	3.8035	5.7146	5.0232	5.0232	5.1653	3.8035	4.3420
H16	2.2307	2.8980	2.7963	3.5153	1.1046	3.5120	4.3513	2.7922	3.0929	3.8359	2.6097	3.7353	3.8359	4.4042	1.7851		1.7945	4.3420	4.1680	3.0772	5.0232	4.5785	4.9176	3.8035	2.1877	3.0772
H17	2.2307	2.8980	3.5153	2.7963	1.1046	2.7922	4.3513	3.5120	3.7353	4.4042	3.8359	3.0929	2.6097	3.8359	1.7851	1.7945		3.8035	3.0772	2.1877	5.0232	4.9176	4.5785	4.3420	3.0772	4.1680
H18	3.5756	2.1968	4.8129	4.1210	4.1210	1.1072	2.7217	2.7217	5.7146	5.0232	5.0232	5.1653	3.8035	4.3420	5.1653	4.3420	3.8035		1.7851	1.7851	2.4445	3.7353	3.0929	2.4445	3.0929	3.7353
H19	2.8980	2.2307	4.3513	2.7922	3.5120	1.1046	2.7963	3.5153	5.0232	4.5785	4.9176	3.8035	2.1877	3.0772	4.3420	4.1680	3.0772	1.7851		1.7945	3.0929	3.8359	2.6097	3.7353	3.8359	4.4042
H20	2.8980	2.2307	4.3513	3.5120	2.7922	1.1046	3.5153	2.7963	5.0232	4.9176	4.5785	4.3420	3.0772	4.1680	3.8035	3.0772	2.1877	1.7851	1.7945		3.7353	4.4042	3.8359	3.0929	2.6097	3.8359
H21	3.5756	2.1968	4.1210	4.1210	4.8129	2.7217	1.1072	2.7217	5.1653	3.8035	4.3420	5.1653	4.3420	3.8035	5.7146	5.0232	5.0232	2.4445	3.0929	3.7353		1.7851	1.7851	2.4445	3.7353	3.0929
H22	2.8980	2.2307	2.7922	3.5120	4.3513	3.5153	1.1046	2.7963	3.8035	2.1877	3.0772	4.3420	4.1680	3.0772	5.0232	4.5785	4.9176	3.7353	3.8359	4.4042	1.7851		1.7945	3.0929	3.8359	2.6097
H23	2.8980	2.2307	3.5120	2.7922	4.3513	2.7963	1.1046	3.5153	4.3420	3.0772	4.1680	3.8035	3.0772	2.1877	5.0232	4.9176	4.5785	3.0929	2.6097	3.8359	1.7851	1.7945		3.7353	4.4042	3.8359
H24	3.5756	2.1968	4.1210	4.8129	4.1210	2.7217	2.7217	1.1072	5.1653	4.3420	3.8035	5.7146	5.0232	5.0232	5.1653	3.8035	4.3420	2.4445	3.7353	3.0929	2.4445	3.0929	3.7353		1.7851	1.7851
H25	2.8980	2.2307	3.5120	4.3513	2.7922	2.7963	3.5153	1.1046	4.3420	4.1680	3.0772	5.0232	4.5785	4.9176	3.8035	2.1877	3.0772	3.0929	3.8359	2.6097	3.7353	3.8359	4.4042	1.7851		1.7945
H26	2.8980	2.2307	2.7922	4.3513	3.5120	3.5153	2.7963	1.1046	3.8035	3.0772	2.1877	5.0232	4.9176	4.5785	4.3420	3.0772	4.1680	3.7353	4.4042	3.8359	3.0929	2.6097	3.8359	1.7851	1.7945

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.576	C1	C2	C7	111.576
C1	C2	C8	111.576	C1	C3	H9	109.057
C1	C3	H10	111.856	C1	C3	H11	111.856
C1	C4	H12	109.057	C1	C4	H13	111.856
C1	C4	H14	111.856	C1	C5	H15	109.057
C1	C5	H16	111.856	C1	C5	H17	111.856
C2	C1	C3	111.576	C2	C1	C4	111.576
C2	C1	C5	111.576	C2	C6	H18	109.057
C2	C6	H19	111.856	C2	C6	H20	111.856
C2	C7	H21	109.057	C2	C7	H22	111.856
C2	C7	H23	111.856	C2	C8	H24	109.057
C2	C8	H25	111.856	C2	C8	H26	111.856
C3	C1	C4	107.287	C3	C1	C5	107.287
C4	C1	C5	107.287	C6	C2	C7	107.287
C6	C2	C8	107.287	C7	C2	C8	107.287
H9	C3	H10	107.627	H9	C3	H11	107.627
H10	C3	H11	108.641	H12	C4	H13	107.627
H12	C4	H14	107.627	H13	C4	H14	108.641
H15	C5	H16	107.627	H15	C5	H17	107.627
H16	C5	H17	108.641	H18	C6	H19	107.627
H18	C6	H20	107.627	H19	C6	H20	108.641
H21	C7	H22	107.627	H21	C7	H23	107.627
H22	C7	H23	108.641	H24	C8	H25	107.627
H24	C8	H26	107.627	H25	C8	H26	108.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)

using model chemistry: MP2/LANL2DZ

States and conformations

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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: MP2/LANL2DZ

States and conformations

All results from a given calculation for (CH₃)₃CC(CH₃)₃ (tetramethylbutane)