CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G

	hartrees
Energy at 0K	-314.143331
Energy at 298.15K
HF Energy	-313.288415
Nuclear repulsion energy	431.971312

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3096	2970	0.00
2	A_1g	3030	2907	0.00
3	A_1g	1572	1508	0.00
4	A_1g	1494	1434	0.00
5	A_1g	1321	1268	0.00
6	A_1g	897	860	0.00
7	A_1g	642	616	0.00
8	A_1g	392	377	0.00
9	A_1u	3115	2989	0.00
10	A_1u	1560	1497	0.00
11	A_1u	996	956	0.00
12	A_1u	275	264	0.00
13	A_1u	94i	90i	0.00
14	A_2g	3096	2971	0.00
15	A_2g	1533	1471	0.00
16	A_2g	983	943	0.00
17	A_2g	162	155	0.00
18	A_2u	3089	2964	165.55
19	A_2u	3019	2897	53.23
20	A_2u	1575	1511	27.52
21	A_2u	1473	1413	23.49
22	A_2u	1254	1203	21.98
23	A_2u	799	766	2.71
24	A_2u	499	479	0.09
25	E_g	3116	2990	0.00
25	E_g	3116	2990	0.00
26	E_g	3080	2955	0.00
26	E_g	3080	2955	0.00
27	E_g	3015	2893	0.00
27	E_g	3015	2893	0.00
28	E_g	1576	1512	0.00
28	E_g	1576	1512	0.00
29	E_g	1548	1485	0.00
29	E_g	1548	1485	0.00
30	E_g	1450	1391	0.00
30	E_g	1450	1391	0.00
31	E_g	1303	1251	0.00
31	E_g	1303	1251	0.00
32	E_g	1094	1050	0.00
32	E_g	1094	1050	0.00
33	E_g	945	907	0.00
33	E_g	945	907	0.00
34	E_g	485	465	0.00
34	E_g	485	465	0.00
35	E_g	394	378	0.00
35	E_g	394	378	0.00
36	E_g	235	225	0.00
36	E_g	235	225	0.00
37	E_u	3109	2983	118.18
37	E_u	3109	2983	118.18
38	E_u	3084	2959	2.36
38	E_u	3084	2959	2.36
39	E_u	3019	2897	37.98
39	E_u	3019	2897	37.98
40	E_u	1562	1499	11.21
40	E_u	1562	1499	11.21
41	E_u	1544	1481	1.12
41	E_u	1544	1481	1.12
42	E_u	1461	1402	15.52
42	E_u	1461	1402	15.52
43	E_u	1239	1188	4.83
43	E_u	1239	1188	4.83
44	E_u	1047	1004	0.43
44	E_u	1047	1004	0.43
45	E_u	952	913	0.74
45	E_u	952	913	0.74
46	E_u	400	384	0.06
46	E_u	400	384	0.06
47	E_u	308	296	0.01
47	E_u	308	296	0.01
48	E_u	247	237	0.01
48	E_u	247	237	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54099.6 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 51908.5 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 CCD/6-31G

A	B	C
0.07569	0.05388	0.05388

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

Geometric Data calculated at CCD/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
C2	0.000	0.000	-0.799
C3	0.000	1.453	1.372
C4	-1.258	-0.726	1.372
C5	1.258	-0.726	1.372
C6	0.000	-1.453	-1.372
C7	-1.258	0.726	-1.372
C8	1.258	0.726	-1.372
H9	0.000	1.406	2.475
H10	-0.894	2.016	1.062
H11	0.894	2.016	1.062
H12	-1.218	-0.703	2.475
H13	-1.299	-1.783	1.062
H14	-2.193	-0.233	1.062
H15	1.218	-0.703	2.475
H16	2.193	-0.233	1.062
H17	1.299	-1.783	1.062
H18	0.000	-1.406	-2.475
H19	-0.894	-2.016	-1.062
H20	0.894	-2.016	-1.062
H21	-1.218	0.703	-2.475
H22	-1.299	1.783	-1.062
H23	-2.193	0.233	-1.062
H24	1.218	0.703	-2.475
H25	2.193	0.233	-1.062
H26	1.299	1.783	-1.062

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		1.5981	1.5615	1.5615	1.5615	2.6121	2.6121	2.6121	2.1874	2.2210	2.2210	2.1874	2.2210	2.2210	2.1874	2.2210	2.2210	3.5630	2.8856	2.8856	3.5630	2.8856	2.8856	3.5630	2.8856	2.8856
C2	1.5981		2.6121	2.6121	2.6121	1.5615	1.5615	1.5615	3.5630	2.8856	2.8856	3.5630	2.8856	2.8856	3.5630	2.8856	2.8856	2.1874	2.2210	2.2210	2.1874	2.2210	2.2210	2.1874	2.2210	2.2210
C3	1.5615	2.6121		2.5161	2.5161	3.9961	3.1045	3.1045	1.1040	1.1015	1.1015	2.7103	3.4998	2.7835	2.7103	2.7835	3.4998	4.7925	4.3305	4.3305	4.1038	2.7781	3.4955	4.1038	3.4955	2.7781
C4	1.5615	2.6121	2.5161		2.5161	3.1045	3.1045	3.9961	2.7103	2.7835	3.4998	1.1040	1.1015	1.1015	2.7103	3.4998	2.7835	4.1038	2.7781	3.4955	4.1038	3.4955	2.7781	4.7925	4.3305	4.3305
C5	1.5615	2.6121	2.5161	2.5161		3.1045	3.9961	3.1045	2.7103	3.4998	2.7835	2.7103	2.7835	3.4998	1.1040	1.1015	1.1015	4.1038	3.4955	2.7781	4.7925	4.3305	4.3305	4.1038	2.7781	3.4955
C6	2.6121	1.5615	3.9961	3.1045	3.1045		2.5161	2.5161	4.7925	4.3305	4.3305	4.1038	2.7781	3.4955	4.1038	3.4955	2.7781	1.1040	1.1015	1.1015	2.7103	3.4998	2.7835	2.7103	2.7835	3.4998
C7	2.6121	1.5615	3.1045	3.1045	3.9961	2.5161		2.5161	4.1038	2.7781	3.4955	4.1038	3.4955	2.7781	4.7925	4.3305	4.3305	2.7103	2.7835	3.4998	1.1040	1.1015	1.1015	2.7103	3.4998	2.7835
C8	2.6121	1.5615	3.1045	3.9961	3.1045	2.5161	2.5161		4.1038	3.4955	2.7781	4.7925	4.3305	4.3305	4.1038	2.7781	3.4955	2.7103	3.4998	2.7835	2.7103	2.7835	3.4998	1.1040	1.1015	1.1015
H9	2.1874	3.5630	1.1040	2.7103	2.7103	4.7925	4.1038	4.1038		1.7801	1.7801	2.4350	3.7214	3.0811	2.4350	3.0811	3.7214	5.6926	5.0016	5.0016	5.1455	3.7863	4.3234	5.1455	4.3234	3.7863
H10	2.2210	2.8856	1.1015	2.7835	3.4998	4.3305	2.7781	3.4955	1.7801		1.7888	3.0811	3.8198	2.5972	3.7214	3.8198	4.3860	5.0016	4.5568	4.8954	3.7863	2.1743	3.0616	4.3234	4.1496	3.0616
H11	2.2210	2.8856	1.1015	3.4998	2.7835	4.3305	3.4955	2.7781	1.7801	1.7888		3.7214	4.3860	3.8198	3.0811	2.5972	3.8198	5.0016	4.8954	4.5568	4.3234	3.0616	4.1496	3.7863	3.0616	2.1743
H12	2.1874	3.5630	2.7103	1.1040	2.7103	4.1038	4.1038	4.7925	2.4350	3.0811	3.7214		1.7801	1.7801	2.4350	3.7214	3.0811	5.1455	3.7863	4.3234	5.1455	4.3234	3.7863	5.6926	5.0016	5.0016
H13	2.2210	2.8856	3.4998	1.1015	2.7835	2.7781	3.4955	4.3305	3.7214	3.8198	4.3860	1.7801		1.7888	3.0811	3.8198	2.5972	3.7863	2.1743	3.0616	4.3234	4.1496	3.0616	5.0016	4.5568	4.8954
H14	2.2210	2.8856	2.7835	1.1015	3.4998	3.4955	2.7781	4.3305	3.0811	2.5972	3.8198	1.7801	1.7888		3.7214	4.3860	3.8198	4.3234	3.0616	4.1496	3.7863	3.0616	2.1743	5.0016	4.8954	4.5568
H15	2.1874	3.5630	2.7103	2.7103	1.1040	4.1038	4.7925	4.1038	2.4350	3.7214	3.0811	2.4350	3.0811	3.7214		1.7801	1.7801	5.1455	4.3234	3.7863	5.6926	5.0016	5.0016	5.1455	3.7863	4.3234
H16	2.2210	2.8856	2.7835	3.4998	1.1015	3.4955	4.3305	2.7781	3.0811	3.8198	2.5972	3.7214	3.8198	4.3860	1.7801		1.7888	4.3234	4.1496	3.0616	5.0016	4.5568	4.8954	3.7863	2.1743	3.0616
H17	2.2210	2.8856	3.4998	2.7835	1.1015	2.7781	4.3305	3.4955	3.7214	4.3860	3.8198	3.0811	2.5972	3.8198	1.7801	1.7888		3.7863	3.0616	2.1743	5.0016	4.8954	4.5568	4.3234	3.0616	4.1496
H18	3.5630	2.1874	4.7925	4.1038	4.1038	1.1040	2.7103	2.7103	5.6926	5.0016	5.0016	5.1455	3.7863	4.3234	5.1455	4.3234	3.7863		1.7801	1.7801	2.4350	3.7214	3.0811	2.4350	3.0811	3.7214
H19	2.8856	2.2210	4.3305	2.7781	3.4955	1.1015	2.7835	3.4998	5.0016	4.5568	4.8954	3.7863	2.1743	3.0616	4.3234	4.1496	3.0616	1.7801		1.7888	3.0811	3.8198	2.5972	3.7214	3.8198	4.3860
H20	2.8856	2.2210	4.3305	3.4955	2.7781	1.1015	3.4998	2.7835	5.0016	4.8954	4.5568	4.3234	3.0616	4.1496	3.7863	3.0616	2.1743	1.7801	1.7888		3.7214	4.3860	3.8198	3.0811	2.5972	3.8198
H21	3.5630	2.1874	4.1038	4.1038	4.7925	2.7103	1.1040	2.7103	5.1455	3.7863	4.3234	5.1455	4.3234	3.7863	5.6926	5.0016	5.0016	2.4350	3.0811	3.7214		1.7801	1.7801	2.4350	3.7214	3.0811
H22	2.8856	2.2210	2.7781	3.4955	4.3305	3.4998	1.1015	2.7835	3.7863	2.1743	3.0616	4.3234	4.1496	3.0616	5.0016	4.5568	4.8954	3.7214	3.8198	4.3860	1.7801		1.7888	3.0811	3.8198	2.5972
H23	2.8856	2.2210	3.4955	2.7781	4.3305	2.7835	1.1015	3.4998	4.3234	3.0616	4.1496	3.7863	3.0616	2.1743	5.0016	4.8954	4.5568	3.0811	2.5972	3.8198	1.7801	1.7888		3.7214	4.3860	3.8198
H24	3.5630	2.1874	4.1038	4.7925	4.1038	2.7103	2.7103	1.1040	5.1455	4.3234	3.7863	5.6926	5.0016	5.0016	5.1455	3.7863	4.3234	2.4350	3.7214	3.0811	2.4350	3.0811	3.7214		1.7801	1.7801
H25	2.8856	2.2210	3.4955	4.3305	2.7781	2.7835	3.4998	1.1015	4.3234	4.1496	3.0616	5.0016	4.5568	4.8954	3.7863	2.1743	3.0616	3.0811	3.8198	2.5972	3.7214	3.8198	4.3860	1.7801		1.7888
H26	2.8856	2.2210	2.7781	4.3305	3.4955	3.4998	2.7835	1.1015	3.7863	3.0616	2.1743	5.0016	4.8954	4.5568	4.3234	3.0616	4.1496	3.7214	4.3860	3.8198	3.0811	2.5972	3.8198	1.7801	1.7888

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.519	C1	C2	C7	111.519
C1	C2	C8	111.519	C1	C3	H9	109.090
C1	C3	H10	111.866	C1	C3	H11	111.866
C1	C4	H12	109.090	C1	C4	H13	111.866
C1	C4	H14	111.866	C1	C5	H15	109.090
C1	C5	H16	111.866	C1	C5	H17	111.866
C2	C1	C3	111.519	C2	C1	C4	111.519
C2	C1	C5	111.519	C2	C6	H18	109.090
C2	C6	H19	111.866	C2	C6	H20	111.866
C2	C7	H21	109.090	C2	C7	H22	111.866
C2	C7	H23	111.866	C2	C8	H24	109.090
C2	C8	H25	111.866	C2	C8	H26	111.866
C3	C1	C4	107.348	C3	C1	C5	107.348
C4	C1	C5	107.348	C6	C2	C7	107.348
C6	C2	C8	107.348	C7	C2	C8	107.348
H9	C3	H10	107.632	H9	C3	H11	107.632
H10	C3	H11	108.580	H12	C4	H13	107.632
H12	C4	H14	107.632	H13	C4	H14	108.580
H15	C5	H16	107.632	H15	C5	H17	107.632
H16	C5	H17	108.580	H18	C6	H19	107.632
H18	C6	H20	107.632	H19	C6	H20	108.580
H21	C7	H22	107.632	H21	C7	H23	107.632
H22	C7	H23	108.580	H24	C8	H25	107.632
H24	C8	H26	107.632	H25	C8	H26	108.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCD/6-31G

States and conformations

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

using model chemistry: CCD/6-31G

States and conformations

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