CCCBDB calculation results Page

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

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-315.820530
Energy at 298.15K
HF Energy	-315.820530
Nuclear repulsion energy	436.462804

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 B3LYP/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3009	0.00
2	A	3109	3008	5.46
3	A	3108	3007	0.00
4	A	3106	3005	112.96
5	A	3103	3003	107.96
6	A	3094	2993	0.00
7	A	3093	2992	0.00
8	A	3088	2988	148.57
9	A	3083	2983	2.95
10	A	3082	2982	2.86
11	A	3080	2980	0.00
12	A	3080	2979	0.00
13	A	3044	2946	0.00
14	A	3035	2936	60.20
15	A	3032	2933	41.91
16	A	3031	2933	42.49
17	A	3029	2930	0.00
18	A	3029	2930	0.00
19	A	1526	1476	24.52
20	A	1524	1474	0.00
21	A	1523	1473	0.00
22	A	1522	1472	0.00
23	A	1506	1457	10.21
24	A	1506	1457	9.86
25	A	1503	1454	0.01
26	A	1493	1445	0.00
27	A	1493	1444	0.00
28	A	1490	1441	1.22
29	A	1489	1440	1.16
30	A	1473	1425	0.00
31	A	1441	1394	0.00
32	A	1419	1373	26.83
33	A	1405	1359	13.34
34	A	1400	1354	13.34
35	A	1395	1349	0.00
36	A	1390	1345	0.00
37	A	1268	1227	0.00
38	A	1264	1223	0.00
39	A	1264	1223	0.00
40	A	1209	1169	24.44
41	A	1200	1161	6.21
42	A	1200	1161	6.27
43	A	1064	1029	0.00
44	A	1059	1025	0.00
45	A	1014	981	0.62
46	A	1009	977	0.63
47	A	959	928	0.01
48	A	947	916	0.00
49	A	929	899	0.48
50	A	925	895	0.48
51	A	924	894	0.00
52	A	921	891	0.00
53	A	867	838	0.00
54	A	793	767	2.12
55	A	635	615	0.00
56	A	482	467	0.02
57	A	469	454	0.00
58	A	468	452	0.00
59	A	388	376	0.05
60	A	386	374	0.06
61	A	380	368	0.00
62	A	378	365	0.00
63	A	375	363	0.00
64	A	300	290	0.02
65	A	297	287	0.02
66	A	270	262	0.00
67	A	253	244	0.03
68	A	251	243	0.00
69	A	239	231	0.03
70	A	230	223	0.00
71	A	160	155	0.00
72	A	68i	65i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53268.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 51537.4 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 B3LYP/aug-cc-pVTZ

A	B	C
0.07745	0.05492	0.05491

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.801	0.000	0.000
C2	0.801	-0.000	0.000
C3	-1.388	-1.429	0.000
C4	-1.385	0.716	1.238
C5	-1.385	0.716	-1.238
C6	1.388	1.429	0.000
C7	1.385	-0.716	1.238
C8	1.385	-0.716	-1.238
H9	-2.479	-1.377	0.000
H10	-1.097	-2.000	0.882
H11	-1.097	-2.000	-0.882
H12	-2.477	0.692	1.195
H13	-1.093	1.765	1.290
H14	-1.094	0.237	2.173
H15	-2.477	0.692	-1.195
H16	-1.094	0.237	-2.173
H17	-1.093	1.765	-1.290
H18	2.479	1.377	0.000
H19	1.097	2.000	0.882
H20	1.097	2.000	-0.882
H21	2.477	-0.692	1.195
H22	1.093	-1.765	1.290
H23	1.094	-0.237	2.173
H24	2.477	-0.692	-1.195
H25	1.094	-0.237	-2.173
H26	1.093	-1.765	-1.290

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		1.6025	1.5451	1.5447	1.5447	2.6141	2.6128	2.6128	2.1711	2.2062	2.2062	2.1717	2.2050	2.2054	2.1717	2.2054	2.2050	3.5579	2.8953	2.8953	3.5576	2.8924	2.8931	3.5576	2.8931	2.8924
C2	1.6025		2.6141	2.6128	2.6128	1.5451	1.5447	1.5447	3.5579	2.8953	2.8953	3.5576	2.8924	2.8931	3.5576	2.8931	2.8924	2.1711	2.2062	2.2062	2.1717	2.2050	2.2054	2.1717	2.2054	2.2050
C3	1.5451	2.6141		2.4768	2.4768	3.9842	3.1195	3.1195	1.0928	1.0903	1.0903	2.6676	3.4572	2.7540	2.6676	2.7540	3.4572	4.7781	4.3260	4.3260	4.1121	2.8158	3.5075	4.1121	3.5075	2.8158
C4	1.5447	2.6128	2.4768		2.4762	3.1195	3.1187	3.9822	2.6667	2.7543	3.4577	1.0929	1.0901	1.0902	2.6673	3.4569	2.7525	4.1117	2.8177	3.5084	4.1113	3.5066	2.8158	4.7774	4.3233	4.3226
C5	1.5447	2.6128	2.4768	2.4762		3.1195	3.9822	3.1187	2.6667	3.4577	2.7543	2.6673	2.7525	3.4569	1.0929	1.0902	1.0901	4.1117	3.5084	2.8177	4.7774	4.3226	4.3233	4.1113	2.8158	3.5066
C6	2.6141	1.5451	3.9842	3.1195	3.1195		2.4768	2.4768	4.7781	4.3260	4.3260	4.1121	2.8158	3.5075	4.1121	3.5075	2.8158	1.0928	1.0903	1.0903	2.6676	3.4572	2.7540	2.6676	2.7540	3.4572
C7	2.6128	1.5447	3.1195	3.1187	3.9822	2.4768		2.4762	4.1117	2.8177	3.5084	4.1113	3.5066	2.8158	4.7774	4.3233	4.3226	2.6667	2.7543	3.4577	1.0929	1.0901	1.0902	2.6673	3.4569	2.7525
C8	2.6128	1.5447	3.1195	3.9822	3.1187	2.4768	2.4762		4.1117	3.5084	2.8177	4.7774	4.3226	4.3233	4.1113	2.8158	3.5066	2.6667	3.4577	2.7543	2.6673	2.7525	3.4569	1.0929	1.0902	1.0901
H9	2.1711	3.5579	1.0928	2.6667	2.6667	4.7781	4.1117	4.1117		1.7539	1.7539	2.3900	3.6687	3.0409	2.3900	3.0409	3.6687	5.6724	4.9978	4.9978	5.1444	3.8174	4.3349	5.1444	4.3349	3.8174
H10	2.2062	2.8953	1.0903	2.7543	3.4577	4.3260	2.8177	3.5084	1.7539		1.7646	3.0415	3.7868	2.5827	3.6701	3.7867	4.3465	4.9978	4.5627	4.8920	3.8191	2.2400	3.0947	4.3364	4.1528	3.0935
H11	2.2062	2.8953	1.0903	3.4577	2.7543	4.3260	3.5084	2.8177	1.7539	1.7646		3.6701	4.3465	3.7867	3.0415	2.5827	3.7868	4.9978	4.8920	4.5627	4.3364	3.0935	4.1528	3.8191	3.0947	2.2400
H12	2.1717	3.5576	2.6676	1.0929	2.6673	4.1121	4.1113	4.7774	2.3900	3.0415	3.6701		1.7538	1.7539	2.3908	3.6697	3.0404	5.1444	3.8191	4.3364	5.1441	4.3346	3.8173	5.6725	4.9963	4.9957
H13	2.2050	2.8924	3.4572	1.0901	2.7525	2.8158	3.5066	4.3226	3.6687	3.7868	4.3465	1.7538		1.7647	3.0404	3.7850	2.5798	3.8174	2.2400	3.0935	4.3346	4.1512	3.0932	4.9957	4.5585	4.8875
H14	2.2054	2.8931	2.7540	1.0902	3.4569	3.5075	2.8158	4.3233	3.0409	2.5827	3.7867	1.7539	1.7647		3.6697	4.3461	3.7850	4.3349	3.0947	4.1528	3.8173	3.0932	2.2387	4.9963	4.8888	4.5585
H15	2.1717	3.5576	2.6676	2.6673	1.0929	4.1121	4.7774	4.1113	2.3900	3.6701	3.0415	2.3908	3.0404	3.6697		1.7539	1.7538	5.1444	4.3364	3.8191	5.6725	4.9957	4.9963	5.1441	3.8173	4.3346
H16	2.2054	2.8931	2.7540	3.4569	1.0902	3.5075	4.3233	2.8158	3.0409	3.7867	2.5827	3.6697	3.7850	4.3461	1.7539		1.7647	4.3349	4.1528	3.0947	4.9963	4.5585	4.8888	3.8173	2.2387	3.0932
H17	2.2050	2.8924	3.4572	2.7525	1.0901	2.8158	4.3226	3.5066	3.6687	4.3465	3.7868	3.0404	2.5798	3.7850	1.7538	1.7647		3.8174	3.0935	2.2400	4.9957	4.8875	4.5585	4.3346	3.0932	4.1512
H18	3.5579	2.1711	4.7781	4.1117	4.1117	1.0928	2.6667	2.6667	5.6724	4.9978	4.9978	5.1444	3.8174	4.3349	5.1444	4.3349	3.8174		1.7539	1.7539	2.3900	3.6687	3.0409	2.3900	3.0409	3.6687
H19	2.8953	2.2062	4.3260	2.8177	3.5084	1.0903	2.7543	3.4577	4.9978	4.5627	4.8920	3.8191	2.2400	3.0947	4.3364	4.1528	3.0935	1.7539		1.7646	3.0415	3.7868	2.5827	3.6701	3.7867	4.3465
H20	2.8953	2.2062	4.3260	3.5084	2.8177	1.0903	3.4577	2.7543	4.9978	4.8920	4.5627	4.3364	3.0935	4.1528	3.8191	3.0947	2.2400	1.7539	1.7646		3.6701	4.3465	3.7867	3.0415	2.5827	3.7868
H21	3.5576	2.1717	4.1121	4.1113	4.7774	2.6676	1.0929	2.6673	5.1444	3.8191	4.3364	5.1441	4.3346	3.8173	5.6725	4.9963	4.9957	2.3900	3.0415	3.6701		1.7538	1.7539	2.3908	3.6697	3.0404
H22	2.8924	2.2050	2.8158	3.5066	4.3226	3.4572	1.0901	2.7525	3.8174	2.2400	3.0935	4.3346	4.1512	3.0932	4.9957	4.5585	4.8875	3.6687	3.7868	4.3465	1.7538		1.7647	3.0404	3.7850	2.5798
H23	2.8931	2.2054	3.5075	2.8158	4.3233	2.7540	1.0902	3.4569	4.3349	3.0947	4.1528	3.8173	3.0932	2.2387	4.9963	4.8888	4.5585	3.0409	2.5827	3.7867	1.7539	1.7647		3.6697	4.3461	3.7850
H24	3.5576	2.1717	4.1121	4.7774	4.1113	2.6676	2.6673	1.0929	5.1444	4.3364	3.8191	5.6725	4.9957	4.9963	5.1441	3.8173	4.3346	2.3900	3.6701	3.0415	2.3908	3.0404	3.6697		1.7539	1.7538
H25	2.8931	2.2054	3.5075	4.3233	2.8158	2.7540	3.4569	1.0902	4.3349	4.1528	3.0947	4.9963	4.5585	4.8888	3.8173	2.2387	3.0932	3.0409	3.7867	2.5827	3.6697	3.7850	4.3461	1.7539		1.7647
H26	2.8924	2.2050	2.8158	4.3226	3.5066	3.4572	2.7525	1.0901	3.8174	3.0935	2.2400	4.9957	4.8875	4.5585	4.3346	3.0932	4.1512	3.6687	4.3465	3.7868	3.0404	2.5798	3.7850	1.7538	1.7647

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.291	C1	C2	C7	112.224
C1	C2	C8	112.224	C1	C3	H9	109.586
C1	C3	H10	112.541	C1	C3	H11	112.541
C1	C4	H12	109.656	C1	C4	H13	112.477
C1	C4	H14	112.505	C1	C5	H15	109.656
C1	C5	H16	112.506	C1	C5	H17	112.477
C2	C1	C3	112.291	C2	C1	C4	112.224
C2	C1	C5	112.224	C2	C6	H18	109.586
C2	C6	H19	112.541	C2	C6	H20	112.541
C2	C7	H21	109.656	C2	C7	H22	112.477
C2	C7	H23	112.506	C2	C8	H24	109.656
C2	C8	H25	112.506	C2	C8	H26	112.477
C3	C1	C4	106.565	C3	C1	C5	106.565
C4	C1	C5	106.548	C6	C2	C7	106.565
C6	C2	C8	106.565	C7	C2	C8	106.548
H9	C3	H10	106.912	H9	C3	H11	106.912
H10	C3	H11	108.043	H12	C4	H13	106.911
H12	C4	H14	106.915	H13	C4	H14	108.076
H15	C5	H16	106.915	H15	C5	H17	106.911
H16	C5	H17	108.076	H18	C6	H19	106.912
H18	C6	H20	106.912	H19	C6	H20	108.043
H21	C7	H22	106.911	H21	C7	H23	106.915
H22	C7	H23	108.076	H24	C8	H25	106.915
H24	C8	H26	106.911	H25	C8	H26	108.076

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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