CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-54.915299
Energy at 298.15K
HF Energy	-54.231619
Nuclear repulsion energy	243.945028

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3128	3022	0.00
2	A_1g	3032	2930	0.00
3	A_1g	1546	1494	0.00
4	A_1g	1472	1422	0.00
5	A_1g	1320	1275	0.00
6	A_1g	909	878	0.00
7	A_1g	634	613	0.00
8	A_1g	385	372	0.00
9	A_1u	3142	3036	0.00
10	A_1u	1533	1481	0.00
11	A_1u	981	948	0.00
12	A_1u	263	255	0.00
13	A_1u	107i	103i	0.00
14	A_2g	3123	3018	0.00
15	A_2g	1506	1455	0.00
16	A_2g	965	932	0.00
17	A_2g	150	144	0.00
18	A_2u	3123	3018	279.87
19	A_2u	3021	2920	72.31
20	A_2u	1546	1494	32.37
21	A_2u	1452	1403	28.78
22	A_2u	1230	1188	30.50
23	A_2u	793	767	2.42
24	A_2u	487	470	0.01
25	E_g	3145	3039	0.00
25	E_g	3145	3039	0.00
26	E_g	3111	3006	0.00
26	E_g	3111	3006	0.00
27	E_g	3021	2919	0.00
27	E_g	3021	2919	0.00
28	E_g	1550	1498	0.00
28	E_g	1550	1498	0.00
29	E_g	1519	1467	0.00
29	E_g	1519	1467	0.00
30	E_g	1429	1381	0.00
30	E_g	1429	1381	0.00
31	E_g	1288	1244	0.00
31	E_g	1288	1244	0.00
32	E_g	1084	1047	0.00
32	E_g	1084	1047	0.00
33	E_g	943	911	0.00
33	E_g	943	911	0.00
34	E_g	471	455	0.00
34	E_g	471	455	0.00
35	E_g	385	372	0.00
35	E_g	385	372	0.00
36	E_g	220	213	0.00
36	E_g	220	213	0.00
37	E_u	3138	3032	179.19
37	E_u	3138	3032	179.19
38	E_u	3115	3010	1.46
38	E_u	3115	3010	1.46
39	E_u	3025	2923	77.75
39	E_u	3025	2923	77.75
40	E_u	1536	1484	14.14
40	E_u	1536	1484	14.14
41	E_u	1515	1464	1.39
41	E_u	1515	1464	1.39
42	E_u	1441	1392	18.32
42	E_u	1441	1392	18.32
43	E_u	1229	1188	7.53
43	E_u	1229	1188	7.53
44	E_u	1038	1003	0.68
44	E_u	1038	1003	0.68
45	E_u	953	921	1.26
45	E_u	953	921	1.26
46	E_u	387	374	0.05
46	E_u	387	374	0.05
47	E_u	300	290	0.00
47	E_u	300	290	0.00
48	E_u	236	228	0.00
48	E_u	236	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 53893.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 52076.9 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/CEP-31G

A	B	C
0.07424	0.05289	0.05289

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

Geometric Data calculated at MP2/CEP-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
C2	0.000	0.000	-0.803
C3	0.000	1.467	1.385
C4	-1.271	-0.734	1.385
C5	1.271	-0.734	1.385
C6	0.000	-1.467	-1.385
C7	-1.271	0.734	-1.385
C8	1.271	0.734	-1.385
H9	0.000	1.415	2.497
H10	-0.902	2.035	1.074
H11	0.902	2.035	1.074
H12	-1.226	-0.708	2.497
H13	-1.311	-1.799	1.074
H14	-2.214	-0.236	1.074
H15	1.226	-0.708	2.497
H16	2.214	-0.236	1.074
H17	1.311	-1.799	1.074
H18	0.000	-1.415	-2.497
H19	-0.902	-2.035	-1.074
H20	0.902	-2.035	-1.074
H21	-1.226	0.708	-2.497
H22	-1.311	1.799	-1.074
H23	-2.214	0.236	-1.074
H24	1.226	0.708	-2.497
H25	2.214	0.236	-1.074
H26	1.311	1.799	-1.074

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		1.6057	1.5785	1.5785	1.5785	2.6342	2.6342	2.6342	2.2074	2.2427	2.2427	2.2074	2.2427	2.2427	2.2074	2.2427	2.2427	3.5904	2.9120	2.9120	3.5904	2.9120	2.9120	3.5904	2.9120	2.9120
C2	1.6057		2.6342	2.6342	2.6342	1.5785	1.5785	1.5785	3.5904	2.9120	2.9120	3.5904	2.9120	2.9120	3.5904	2.9120	2.9120	2.2074	2.2427	2.2427	2.2074	2.2427	2.2427	2.2074	2.2427	2.2427
C3	1.5785	2.6342		2.5415	2.5415	4.0352	3.1343	3.1343	1.1131	1.1103	1.1103	2.7331	3.5333	2.8105	2.7331	2.8105	3.5333	4.8350	4.3737	4.3737	4.1408	2.8067	3.5303	4.1408	3.5303	2.8067
C4	1.5785	2.6342	2.5415		2.5415	3.1343	3.1343	4.0352	2.7331	2.8105	3.5333	1.1131	1.1103	1.1103	2.7331	3.5333	2.8105	4.1408	2.8067	3.5303	4.1408	3.5303	2.8067	4.8350	4.3737	4.3737
C5	1.5785	2.6342	2.5415	2.5415		3.1343	4.0352	3.1343	2.7331	3.5333	2.8105	2.7331	2.8105	3.5333	1.1131	1.1103	1.1103	4.1408	3.5303	2.8067	4.8350	4.3737	4.3737	4.1408	2.8067	3.5303
C6	2.6342	1.5785	4.0352	3.1343	3.1343		2.5415	2.5415	4.8350	4.3737	4.3737	4.1408	2.8067	3.5303	4.1408	3.5303	2.8067	1.1131	1.1103	1.1103	2.7331	3.5333	2.8105	2.7331	2.8105	3.5333
C7	2.6342	1.5785	3.1343	3.1343	4.0352	2.5415		2.5415	4.1408	2.8067	3.5303	4.1408	3.5303	2.8067	4.8350	4.3737	4.3737	2.7331	2.8105	3.5333	1.1131	1.1103	1.1103	2.7331	3.5333	2.8105
C8	2.6342	1.5785	3.1343	4.0352	3.1343	2.5415	2.5415		4.1408	3.5303	2.8067	4.8350	4.3737	4.3737	4.1408	2.8067	3.5303	2.7331	3.5333	2.8105	2.7331	2.8105	3.5333	1.1131	1.1103	1.1103
H9	2.2074	3.5904	1.1131	2.7331	2.7331	4.8350	4.1408	4.1408		1.7947	1.7947	2.4517	3.7516	3.1067	2.4517	3.1067	3.7516	5.7401	5.0472	5.0472	5.1902	3.8236	4.3639	5.1902	4.3639	3.8236
H10	2.2427	2.9120	1.1103	2.8105	3.5333	4.3737	2.8067	3.5303	1.7947		1.8043	3.1067	3.8558	2.6229	3.7516	3.8558	4.4272	5.0472	4.6027	4.9437	3.8236	2.2002	3.0940	4.3639	4.1906	3.0940
H11	2.2427	2.9120	1.1103	3.5333	2.8105	4.3737	3.5303	2.8067	1.7947	1.8043		3.7516	4.4272	3.8558	3.1067	2.6229	3.8558	5.0472	4.9437	4.6027	4.3639	3.0940	4.1906	3.8236	3.0940	2.2002
H12	2.2074	3.5904	2.7331	1.1131	2.7331	4.1408	4.1408	4.8350	2.4517	3.1067	3.7516		1.7947	1.7947	2.4517	3.7516	3.1067	5.1902	3.8236	4.3639	5.1902	4.3639	3.8236	5.7401	5.0472	5.0471
H13	2.2427	2.9120	3.5333	1.1103	2.8105	2.8067	3.5303	4.3737	3.7516	3.8558	4.4272	1.7947		1.8043	3.1067	3.8558	2.6229	3.8236	2.2002	3.0940	4.3639	4.1906	3.0940	5.0471	4.6027	4.9437
H14	2.2427	2.9120	2.8105	1.1103	3.5333	3.5303	2.8067	4.3737	3.1067	2.6229	3.8558	1.7947	1.8043		3.7516	4.4272	3.8558	4.3639	3.0940	4.1906	3.8236	3.0940	2.2002	5.0472	4.9437	4.6027
H15	2.2074	3.5904	2.7331	2.7331	1.1131	4.1408	4.8350	4.1408	2.4517	3.7516	3.1067	2.4517	3.1067	3.7516		1.7947	1.7947	5.1902	4.3639	3.8236	5.7401	5.0471	5.0472	5.1902	3.8236	4.3639
H16	2.2427	2.9120	2.8105	3.5333	1.1103	3.5303	4.3737	2.8067	3.1067	3.8558	2.6229	3.7516	3.8558	4.4272	1.7947		1.8043	4.3639	4.1906	3.0940	5.0472	4.6027	4.9437	3.8236	2.2002	3.0940
H17	2.2427	2.9120	3.5333	2.8105	1.1103	2.8067	4.3737	3.5303	3.7516	4.4272	3.8558	3.1067	2.6229	3.8558	1.7947	1.8043		3.8236	3.0940	2.2002	5.0471	4.9437	4.6027	4.3639	3.0940	4.1906
H18	3.5904	2.2074	4.8350	4.1408	4.1408	1.1131	2.7331	2.7331	5.7401	5.0472	5.0472	5.1902	3.8236	4.3639	5.1902	4.3639	3.8236		1.7947	1.7947	2.4517	3.7516	3.1067	2.4517	3.1067	3.7516
H19	2.9120	2.2427	4.3737	2.8067	3.5303	1.1103	2.8105	3.5333	5.0472	4.6027	4.9437	3.8236	2.2002	3.0940	4.3639	4.1906	3.0940	1.7947		1.8043	3.1067	3.8558	2.6229	3.7516	3.8558	4.4272
H20	2.9120	2.2427	4.3737	3.5303	2.8067	1.1103	3.5333	2.8105	5.0472	4.9437	4.6027	4.3639	3.0940	4.1906	3.8236	3.0940	2.2002	1.7947	1.8043		3.7516	4.4272	3.8558	3.1067	2.6229	3.8558
H21	3.5904	2.2074	4.1408	4.1408	4.8350	2.7331	1.1131	2.7331	5.1902	3.8236	4.3639	5.1902	4.3639	3.8236	5.7401	5.0472	5.0471	2.4517	3.1067	3.7516		1.7947	1.7947	2.4517	3.7516	3.1067
H22	2.9120	2.2427	2.8067	3.5303	4.3737	3.5333	1.1103	2.8105	3.8236	2.2002	3.0940	4.3639	4.1906	3.0940	5.0471	4.6027	4.9437	3.7516	3.8558	4.4272	1.7947		1.8043	3.1067	3.8558	2.6229
H23	2.9120	2.2427	3.5303	2.8067	4.3737	2.8105	1.1103	3.5333	4.3639	3.0940	4.1906	3.8236	3.0940	2.2002	5.0472	4.9437	4.6027	3.1067	2.6229	3.8558	1.7947	1.8043		3.7516	4.4272	3.8558
H24	3.5904	2.2074	4.1408	4.8350	4.1408	2.7331	2.7331	1.1131	5.1902	4.3639	3.8236	5.7401	5.0471	5.0472	5.1902	3.8236	4.3639	2.4517	3.7516	3.1067	2.4517	3.1067	3.7516		1.7947	1.7947
H25	2.9120	2.2427	3.5303	4.3737	2.8067	2.8105	3.5333	1.1103	4.3639	4.1906	3.0940	5.0472	4.6027	4.9437	3.8236	2.2002	3.0940	3.1067	3.8558	2.6229	3.7516	3.8558	4.4272	1.7947		1.8043
H26	2.9120	2.2427	2.8067	4.3737	3.5303	3.5333	2.8105	1.1103	3.8236	3.0940	2.2002	5.0471	4.9437	4.6027	4.3639	3.0940	4.1906	3.7516	4.4272	3.8558	3.1067	2.6229	3.8558	1.7947	1.8043

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.634	C1	C2	C7	111.634
C1	C2	C8	111.634	C1	C3	H9	108.963
C1	C3	H10	111.861	C1	C3	H11	111.861
C1	C4	H12	108.963	C1	C4	H13	111.861
C1	C4	H14	111.861	C1	C5	H15	108.963
C1	C5	H16	111.861	C1	C5	H17	111.861
C2	C1	C3	111.634	C2	C1	C4	111.634
C2	C1	C5	111.634	C2	C6	H18	108.963
C2	C6	H19	111.861	C2	C6	H20	111.861
C2	C7	H21	108.963	C2	C7	H22	111.861
C2	C7	H23	111.861	C2	C8	H24	108.963
C2	C8	H25	111.861	C2	C8	H26	111.861
C3	C1	C4	107.225	C3	C1	C5	107.225
C4	C1	C5	107.225	C6	C2	C7	107.225
C6	C2	C8	107.225	C7	C2	C8	107.225
H9	C3	H10	107.645	H9	C3	H11	107.645
H10	C3	H11	108.692	H12	C4	H13	107.645
H12	C4	H14	107.645	H13	C4	H14	108.692
H15	C5	H16	107.645	H15	C5	H17	107.645
H16	C5	H17	108.692	H18	C6	H19	107.645
H18	C6	H20	107.645	H19	C6	H20	108.692
H21	C7	H22	107.645	H21	C7	H23	107.645
H22	C7	H23	108.692	H24	C8	H25	107.645
H24	C8	H26	107.645	H25	C8	H26	108.692

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-31G

States and conformations

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

using model chemistry: MP2/CEP-31G

States and conformations

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