CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/cc-pVDZ

	hartrees
Energy at 0K	-315.320410
Energy at 298.15K
HF Energy	-314.924067
Nuclear repulsion energy	435.797709

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 B2PLYP=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3139	3009	0.00
2	A_1g	3071	2944	0.00
3	A_1g	1511	1448	0.00
4	A_1g	1432	1373	0.00
5	A_1g	1282	1229	0.00
6	A_1g	895	858	0.00
7	A_1g	649	622	0.00
8	A_1g	383	367	0.00
9	A_1u	3158	3027	0.00
10	A_1u	1488	1426	0.00
11	A_1u	952	913	0.00
12	A_1u	272	261	0.00
13	A_1u	88i	85i	0.00
14	A_2g	3143	3012	0.00
15	A_2g	1457	1396	0.00
16	A_2g	943	904	0.00
17	A_2g	154	148	0.00
18	A_2u	3136	3006	145.89
19	A_2u	3062	2935	46.37
20	A_2u	1510	1448	21.52
21	A_2u	1412	1353	21.46
22	A_2u	1207	1157	24.63
23	A_2u	812	779	2.83
24	A_2u	483	463	0.00
25	E_g	3157	3026	0.00
25	E_g	3157	3026	0.00
26	E_g	3127	2997	0.00
26	E_g	3127	2997	0.00
27	E_g	3058	2931	0.00
27	E_g	3058	2931	0.00
28	E_g	1509	1446	0.00
28	E_g	1509	1446	0.00
29	E_g	1476	1415	0.00
29	E_g	1476	1415	0.00
30	E_g	1388	1331	0.00
30	E_g	1388	1331	0.00
31	E_g	1278	1225	0.00
31	E_g	1278	1225	0.00
32	E_g	1058	1014	0.00
32	E_g	1058	1014	0.00
33	E_g	936	898	0.00
33	E_g	936	897	0.00
34	E_g	470	450	0.00
34	E_g	470	450	0.00
35	E_g	385	369	0.00
35	E_g	385	369	0.00
36	E_g	241	231	0.00
36	E_g	241	231	0.00
37	E_u	3153	3022	99.84
37	E_u	3153	3022	99.84
38	E_u	3130	3000	2.18
38	E_u	3130	3000	2.22
39	E_u	3060	2933	41.53
39	E_u	3060	2933	41.46
40	E_u	1492	1430	8.50
40	E_u	1492	1430	8.49
41	E_u	1473	1412	0.52
41	E_u	1473	1412	0.52
42	E_u	1396	1338	8.68
42	E_u	1396	1338	8.69
43	E_u	1213	1162	5.09
43	E_u	1213	1162	5.09
44	E_u	1010	968	0.27
44	E_u	1010	968	0.26
45	E_u	946	907	1.10
45	E_u	946	907	1.11
46	E_u	386	370	0.03
46	E_u	386	370	0.03
47	E_u	303	290	0.01
47	E_u	303	290	0.01
48	E_u	254	243	0.02
48	E_u	254	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53629.0 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 51403.4 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 B2PLYP=FULL/cc-pVDZ

A	B	C
0.07727	0.05492	0.05492

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

Geometric Data calculated at B2PLYP=FULL/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.793
C2	0.000	0.000	-0.793
C3	0.000	1.435	1.358
C4	-1.243	-0.717	1.358
C5	1.243	-0.717	1.358
C6	0.000	-1.435	-1.358
C7	-1.243	0.717	-1.358
C8	1.243	0.717	-1.358
H9	0.000	1.397	2.459
H10	-0.890	2.003	1.052
H11	0.890	2.003	1.052
H12	-1.210	-0.698	2.459
H13	-1.290	-1.773	1.052
H14	-2.180	-0.230	1.052
H15	1.210	-0.698	2.459
H16	2.180	-0.230	1.052
H17	1.290	-1.773	1.052
H18	0.000	-1.397	-2.459
H19	-0.890	-2.003	-1.052
H20	0.890	-2.003	-1.052
H21	-1.210	0.698	-2.459
H22	-1.290	1.773	-1.052
H23	-2.180	0.230	-1.052
H24	1.210	0.698	-2.459
H25	2.180	0.230	-1.052
H26	1.290	1.773	-1.052

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		1.5854	1.5423	1.5423	1.5423	2.5855	2.5855	2.5855	2.1744	2.2075	2.2075	2.1744	2.2075	2.2075	2.1744	2.2075	2.2075	3.5391	2.8653	2.8653	3.5391	2.8653	2.8653	3.5391	2.8653	2.8653
C2	1.5854		2.5855	2.5855	2.5855	1.5423	1.5423	1.5423	3.5391	2.8653	2.8653	3.5391	2.8653	2.8653	3.5391	2.8653	2.8653	2.1744	2.2075	2.2075	2.1744	2.2075	2.2075	2.1744	2.2075	2.2075
C3	1.5423	2.5855		2.4854	2.4854	3.9514	3.0719	3.0719	1.1016	1.0996	1.0996	2.6883	3.4707	2.7603	2.6883	2.7603	3.4707	4.7529	4.2923	4.2923	4.0714	2.7546	3.4661	4.0714	3.4661	2.7546
C4	1.5423	2.5855	2.4854		2.4854	3.0719	3.0719	3.9514	2.6883	2.7603	3.4707	1.1016	1.0996	1.0996	2.6883	3.4707	2.7603	4.0714	2.7546	3.4661	4.0714	3.4661	2.7546	4.7529	4.2923	4.2923
C5	1.5423	2.5855	2.4854	2.4854		3.0719	3.9514	3.0719	2.6883	3.4707	2.7603	2.6883	2.7603	3.4707	1.1016	1.0996	1.0996	4.0714	3.4661	2.7546	4.7529	4.2923	4.2923	4.0714	2.7546	3.4661
C6	2.5855	1.5423	3.9514	3.0719	3.0719		2.4854	2.4854	4.7529	4.2923	4.2923	4.0714	2.7546	3.4661	4.0714	3.4661	2.7546	1.1016	1.0996	1.0996	2.6883	3.4707	2.7603	2.6883	2.7603	3.4707
C7	2.5855	1.5423	3.0719	3.0719	3.9514	2.4854		2.4854	4.0714	2.7546	3.4661	4.0714	3.4661	2.7546	4.7529	4.2923	4.2923	2.6883	2.7603	3.4707	1.1016	1.0996	1.0996	2.6883	3.4707	2.7603
C8	2.5855	1.5423	3.0719	3.9514	3.0719	2.4854	2.4854		4.0714	3.4661	2.7546	4.7529	4.2923	4.2923	4.0714	2.7546	3.4661	2.6883	3.4707	2.7603	2.6883	2.7603	3.4707	1.1016	1.0996	1.0996
H9	2.1744	3.5391	1.1016	2.6883	2.6883	4.7529	4.0714	4.0714		1.7717	1.7717	2.4195	3.6998	3.0626	2.4195	3.0626	3.6998	5.6562	4.9683	4.9683	5.1126	3.7596	4.2945	5.1126	4.2945	3.7596
H10	2.2075	2.8653	1.0996	2.7603	3.4707	4.2923	2.7546	3.4661	1.7717		1.7808	3.0626	3.7969	2.5792	3.6998	3.7969	4.3600	4.9683	4.5256	4.8634	3.7596	2.1547	3.0390	4.2945	4.1231	3.0390
H11	2.2075	2.8653	1.0996	3.4707	2.7603	4.2923	3.4661	2.7546	1.7717	1.7808		3.6998	4.3600	3.7969	3.0626	2.5792	3.7969	4.9683	4.8634	4.5256	4.2945	3.0390	4.1231	3.7596	3.0390	2.1547
H12	2.1744	3.5391	2.6883	1.1016	2.6883	4.0714	4.0714	4.7529	2.4195	3.0626	3.6998		1.7717	1.7717	2.4195	3.6998	3.0626	5.1126	3.7596	4.2945	5.1126	4.2945	3.7596	5.6562	4.9683	4.9683
H13	2.2075	2.8653	3.4707	1.0996	2.7603	2.7546	3.4661	4.2923	3.6998	3.7969	4.3600	1.7717		1.7808	3.0626	3.7969	2.5792	3.7596	2.1547	3.0390	4.2945	4.1231	3.0390	4.9683	4.5256	4.8633
H14	2.2075	2.8653	2.7603	1.0996	3.4707	3.4661	2.7546	4.2923	3.0626	2.5792	3.7969	1.7717	1.7808		3.6998	4.3600	3.7969	4.2945	3.0390	4.1231	3.7596	3.0390	2.1547	4.9683	4.8633	4.5256
H15	2.1744	3.5391	2.6883	2.6883	1.1016	4.0714	4.7529	4.0714	2.4195	3.6998	3.0626	2.4195	3.0626	3.6998		1.7717	1.7717	5.1126	4.2945	3.7596	5.6562	4.9683	4.9683	5.1126	3.7596	4.2945
H16	2.2075	2.8653	2.7603	3.4707	1.0996	3.4661	4.2923	2.7546	3.0626	3.7969	2.5792	3.6998	3.7969	4.3600	1.7717		1.7808	4.2945	4.1231	3.0390	4.9683	4.5256	4.8633	3.7596	2.1547	3.0390
H17	2.2075	2.8653	3.4707	2.7603	1.0996	2.7546	4.2923	3.4661	3.6998	4.3600	3.7969	3.0626	2.5792	3.7969	1.7717	1.7808		3.7596	3.0390	2.1547	4.9683	4.8633	4.5256	4.2945	3.0390	4.1231
H18	3.5391	2.1744	4.7529	4.0714	4.0714	1.1016	2.6883	2.6883	5.6562	4.9683	4.9683	5.1126	3.7596	4.2945	5.1126	4.2945	3.7596		1.7717	1.7717	2.4195	3.6998	3.0626	2.4195	3.0626	3.6998
H19	2.8653	2.2075	4.2923	2.7546	3.4661	1.0996	2.7603	3.4707	4.9683	4.5256	4.8634	3.7596	2.1547	3.0390	4.2945	4.1231	3.0390	1.7717		1.7808	3.0626	3.7969	2.5792	3.6998	3.7969	4.3600
H20	2.8653	2.2075	4.2923	3.4661	2.7546	1.0996	3.4707	2.7603	4.9683	4.8634	4.5256	4.2945	3.0390	4.1231	3.7596	3.0390	2.1547	1.7717	1.7808		3.6998	4.3600	3.7969	3.0626	2.5792	3.7969
H21	3.5391	2.1744	4.0714	4.0714	4.7529	2.6883	1.1016	2.6883	5.1126	3.7596	4.2945	5.1126	4.2945	3.7596	5.6562	4.9683	4.9683	2.4195	3.0626	3.6998		1.7717	1.7717	2.4195	3.6998	3.0626
H22	2.8653	2.2075	2.7546	3.4661	4.2923	3.4707	1.0996	2.7603	3.7596	2.1547	3.0390	4.2945	4.1231	3.0390	4.9683	4.5256	4.8633	3.6998	3.7969	4.3600	1.7717		1.7808	3.0626	3.7969	2.5792
H23	2.8653	2.2075	3.4661	2.7546	4.2923	2.7603	1.0996	3.4707	4.2945	3.0390	4.1231	3.7596	3.0390	2.1547	4.9683	4.8633	4.5256	3.0626	2.5792	3.7969	1.7717	1.7808		3.6998	4.3600	3.7969
H24	3.5391	2.1744	4.0714	4.7529	4.0714	2.6883	2.6883	1.1016	5.1126	4.2945	3.7596	5.6562	4.9683	4.9683	5.1126	3.7596	4.2945	2.4195	3.6998	3.0626	2.4195	3.0626	3.6998		1.7717	1.7717
H25	2.8653	2.2075	3.4661	4.2923	2.7546	2.7603	3.4707	1.0996	4.2945	4.1231	3.0390	4.9683	4.5256	4.8633	3.7596	2.1547	3.0390	3.0626	3.7969	2.5792	3.6998	3.7969	4.3600	1.7717		1.7808
H26	2.8653	2.2075	2.7546	4.2923	3.4661	3.4707	2.7603	1.0996	3.7596	3.0390	2.1547	4.9683	4.8633	4.5256	4.2945	3.0390	4.1231	3.6998	4.3600	3.7969	3.0626	2.5792	3.7969	1.7717	1.7808

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.506	C1	C2	C7	111.506
C1	C2	C8	111.506	C1	C3	H9	109.529
C1	C3	H10	112.263	C1	C3	H11	112.263
C1	C4	H12	109.529	C1	C4	H13	112.263
C1	C4	H14	112.263	C1	C5	H15	109.529
C1	C5	H16	112.263	C1	C5	H17	112.263
C2	C1	C3	111.506	C2	C1	C4	111.506
C2	C1	C5	111.506	C2	C6	H18	109.529
C2	C6	H19	112.263	C2	C6	H20	112.263
C2	C7	H21	109.529	C2	C7	H22	112.263
C2	C7	H23	112.263	C2	C8	H24	109.529
C2	C8	H25	112.263	C2	C8	H26	112.263
C3	C1	C4	107.362	C3	C1	C5	107.362
C4	C1	C5	107.362	C6	C2	C7	107.362
C6	C2	C8	107.362	C7	C2	C8	107.362
H9	C3	H10	107.199	H9	C3	H11	107.199
H10	C3	H11	108.138	H12	C4	H13	107.199
H12	C4	H14	107.199	H13	C4	H14	108.138
H15	C5	H16	107.199	H15	C5	H17	107.199
H16	C5	H17	108.138	H18	C6	H19	107.199
H18	C6	H20	107.199	H19	C6	H20	108.138
H21	C7	H22	107.199	H21	C7	H23	107.199
H22	C7	H23	108.138	H24	C8	H25	107.199
H24	C8	H26	107.199	H25	C8	H26	108.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

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