CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-314.648601
Energy at 298.15K
HF Energy	-313.440459
Nuclear repulsion energy	436.677510

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=FULL/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3177	3019	0.00
2	A_1g	3090	2937	0.00
3	A_1g	1519	1444	0.00
4	A_1g	1432	1361	0.00
5	A_1g	1297	1232	0.00
6	A_1g	916	870	0.00
7	A_1g	659	626	0.00
8	A_1g	385	366	0.00
9	A_1u	3198	3039	0.00
10	A_1u	1495	1421	0.00
11	A_1u	954	906	0.00
12	A_1u	279	265	0.00
13	A_1u	95i	91i	0.00
14	A_2g	3182	3024	0.00
15	A_2g	1465	1392	0.00
16	A_2g	943	896	0.00
17	A_2g	165	157	0.00
18	A_2u	3173	3016	124.41
19	A_2u	3081	2928	38.92
20	A_2u	1518	1443	23.95
21	A_2u	1410	1340	23.37
22	A_2u	1208	1148	19.77
23	A_2u	824	783	3.31
24	A_2u	482	458	0.00
25	E_g	3197	3038	0.00
25	E_g	3197	3038	0.00
26	E_g	3166	3009	0.00
26	E_g	3166	3009	0.00
27	E_g	3079	2926	0.00
27	E_g	3079	2926	0.00
28	E_g	1517	1442	0.00
28	E_g	1517	1442	0.00
29	E_g	1483	1410	0.00
29	E_g	1483	1410	0.00
30	E_g	1387	1319	0.00
30	E_g	1387	1319	0.00
31	E_g	1288	1224	0.00
31	E_g	1288	1224	0.00
32	E_g	1061	1008	0.00
32	E_g	1061	1008	0.00
33	E_g	947	900	0.00
33	E_g	947	900	0.00
34	E_g	470	447	0.00
34	E_g	470	447	0.00
35	E_g	392	372	0.00
35	E_g	392	372	0.00
36	E_g	249	237	0.00
36	E_g	249	237	0.00
37	E_u	3191	3033	81.17
37	E_u	3191	3033	81.17
38	E_u	3170	3012	1.60
38	E_u	3170	3012	1.60
39	E_u	3082	2929	39.90
39	E_u	3082	2929	39.90
40	E_u	1500	1425	10.15
40	E_u	1500	1425	10.15
41	E_u	1480	1407	0.54
41	E_u	1480	1407	0.54
42	E_u	1394	1325	10.41
42	E_u	1394	1325	10.41
43	E_u	1225	1165	3.24
43	E_u	1225	1165	3.24
44	E_u	1014	964	0.06
44	E_u	1014	964	0.06
45	E_u	959	911	1.49
45	E_u	959	911	1.49
46	E_u	387	368	0.01
46	E_u	387	368	0.01
47	E_u	303	288	0.01
47	E_u	303	288	0.01
48	E_u	270	256	0.01
48	E_u	270	256	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54088.1 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 51405.3 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=FULL/cc-pVDZ

A	B	C
0.07754	0.05526	0.05526

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
C3	0.000	1.432	1.353
C4	-1.240	-0.716	1.353
C5	1.240	-0.716	1.353
C6	0.000	-1.432	-1.353
C7	-1.240	0.716	-1.353
C8	1.240	0.716	-1.353
H9	0.000	1.390	2.455
H10	-0.893	2.000	1.047
H11	0.893	2.000	1.047
H12	-1.203	-0.695	2.455
H13	-1.286	-1.773	1.047
H14	-2.178	-0.227	1.047
H15	1.203	-0.695	2.455
H16	2.178	-0.227	1.047
H17	1.286	-1.773	1.047
H18	0.000	-1.390	-2.455
H19	-0.893	-2.000	-1.047
H20	0.893	-2.000	-1.047
H21	-1.203	0.695	-2.455
H22	-1.286	1.773	-1.047
H23	-2.178	0.227	-1.047
H24	1.203	0.695	-2.455
H25	2.178	0.227	-1.047
H26	1.286	1.773	-1.047

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		1.5758	1.5397	1.5397	1.5397	2.5756	2.5756	2.5756	2.1704	2.2055	2.2055	2.1704	2.2055	2.2055	2.1704	2.2055	2.2055	3.5282	2.8575	2.8575	3.5282	2.8575	2.8575	3.5282	2.8575	2.8575
C2	1.5758		2.5756	2.5756	2.5756	1.5397	1.5397	1.5397	3.5282	2.8575	2.8575	3.5282	2.8575	2.8575	3.5282	2.8575	2.8575	2.1704	2.2055	2.2055	2.1704	2.2055	2.2055	2.1704	2.2055	2.2055
C3	1.5397	2.5756		2.4808	2.4808	3.9403	3.0613	3.0613	1.1033	1.1012	1.1012	2.6810	3.4671	2.7551	2.6810	2.7551	3.4671	4.7396	4.2823	4.2823	4.0612	2.7441	3.4584	4.0612	3.4584	2.7441
C4	1.5397	2.5756	2.4808		2.4808	3.0613	3.0613	3.9403	2.6810	2.7551	3.4671	1.1033	1.1012	1.1012	2.6810	3.4671	2.7551	4.0612	2.7441	3.4584	4.0612	3.4584	2.7441	4.7396	4.2823	4.2823
C5	1.5397	2.5756	2.4808	2.4808		3.0613	3.9403	3.0613	2.6810	3.4671	2.7551	2.6810	2.7551	3.4671	1.1033	1.1012	1.1012	4.0612	3.4584	2.7441	4.7396	4.2823	4.2823	4.0612	2.7441	3.4584
C6	2.5756	1.5397	3.9403	3.0613	3.0613		2.4808	2.4808	4.7396	4.2823	4.2823	4.0612	2.7441	3.4584	4.0612	3.4584	2.7441	1.1033	1.1012	1.1012	2.6810	3.4671	2.7551	2.6810	2.7551	3.4671
C7	2.5756	1.5397	3.0613	3.0613	3.9403	2.4808		2.4808	4.0612	2.7441	3.4584	4.0612	3.4584	2.7441	4.7396	4.2823	4.2823	2.6810	2.7551	3.4671	1.1033	1.1012	1.1012	2.6810	3.4671	2.7551
C8	2.5756	1.5397	3.0613	3.9403	3.0613	2.4808	2.4808		4.0612	3.4584	2.7441	4.7396	4.2823	4.2823	4.0612	2.7441	3.4584	2.6810	3.4671	2.7551	2.6810	2.7551	3.4671	1.1033	1.1012	1.1012
H9	2.1704	3.5282	1.1033	2.6810	2.6810	4.7396	4.0612	4.0612		1.7752	1.7752	2.4067	3.6928	3.0560	2.4067	3.0560	3.6928	5.6423	4.9552	4.9552	5.1033	3.7508	4.2856	5.1033	4.2856	3.7508
H10	2.2055	2.8575	1.1012	2.7551	3.4671	4.2823	2.7441	3.4584	1.7752		1.7858	3.0560	3.7934	2.5710	3.6928	3.7934	4.3568	4.9552	4.5152	4.8555	3.7508	2.1435	3.0308	4.2856	4.1190	3.0308
H11	2.2055	2.8575	1.1012	3.4671	2.7551	4.2823	3.4584	2.7441	1.7752	1.7858		3.6928	4.3568	3.7934	3.0560	2.5710	3.7934	4.9552	4.8555	4.5152	4.2856	3.0308	4.1190	3.7508	3.0308	2.1435
H12	2.1704	3.5282	2.6810	1.1033	2.6810	4.0612	4.0612	4.7396	2.4067	3.0560	3.6928		1.7752	1.7752	2.4067	3.6928	3.0560	5.1033	3.7508	4.2856	5.1033	4.2856	3.7508	5.6423	4.9552	4.9552
H13	2.2055	2.8575	3.4671	1.1012	2.7551	2.7441	3.4584	4.2823	3.6928	3.7934	4.3568	1.7752		1.7858	3.0560	3.7934	2.5710	3.7508	2.1435	3.0308	4.2856	4.1190	3.0308	4.9552	4.5152	4.8555
H14	2.2055	2.8575	2.7551	1.1012	3.4671	3.4584	2.7441	4.2823	3.0560	2.5710	3.7934	1.7752	1.7858		3.6928	4.3568	3.7934	4.2856	3.0308	4.1190	3.7508	3.0308	2.1435	4.9552	4.8555	4.5152
H15	2.1704	3.5282	2.6810	2.6810	1.1033	4.0612	4.7396	4.0612	2.4067	3.6928	3.0560	2.4067	3.0560	3.6928		1.7752	1.7752	5.1033	4.2856	3.7508	5.6423	4.9552	4.9552	5.1033	3.7508	4.2856
H16	2.2055	2.8575	2.7551	3.4671	1.1012	3.4584	4.2823	2.7441	3.0560	3.7934	2.5710	3.6928	3.7934	4.3568	1.7752		1.7858	4.2856	4.1190	3.0308	4.9552	4.5152	4.8555	3.7508	2.1435	3.0308
H17	2.2055	2.8575	3.4671	2.7551	1.1012	2.7441	4.2823	3.4584	3.6928	4.3568	3.7934	3.0560	2.5710	3.7934	1.7752	1.7858		3.7508	3.0308	2.1435	4.9552	4.8555	4.5152	4.2856	3.0308	4.1190
H18	3.5282	2.1704	4.7396	4.0612	4.0612	1.1033	2.6810	2.6810	5.6423	4.9552	4.9552	5.1033	3.7508	4.2856	5.1033	4.2856	3.7508		1.7752	1.7752	2.4067	3.6928	3.0560	2.4067	3.0560	3.6928
H19	2.8575	2.2055	4.2823	2.7441	3.4584	1.1012	2.7551	3.4671	4.9552	4.5152	4.8555	3.7508	2.1435	3.0308	4.2856	4.1190	3.0308	1.7752		1.7858	3.0560	3.7934	2.5710	3.6928	3.7934	4.3568
H20	2.8575	2.2055	4.2823	3.4584	2.7441	1.1012	3.4671	2.7551	4.9552	4.8555	4.5152	4.2856	3.0308	4.1190	3.7508	3.0308	2.1435	1.7752	1.7858		3.6928	4.3568	3.7934	3.0560	2.5710	3.7934
H21	3.5282	2.1704	4.0612	4.0612	4.7396	2.6810	1.1033	2.6810	5.1033	3.7508	4.2856	5.1033	4.2856	3.7508	5.6423	4.9552	4.9552	2.4067	3.0560	3.6928		1.7752	1.7752	2.4067	3.6928	3.0560
H22	2.8575	2.2055	2.7441	3.4584	4.2823	3.4671	1.1012	2.7551	3.7508	2.1435	3.0308	4.2856	4.1190	3.0308	4.9552	4.5152	4.8555	3.6928	3.7934	4.3568	1.7752		1.7858	3.0560	3.7934	2.5710
H23	2.8575	2.2055	3.4584	2.7441	4.2823	2.7551	1.1012	3.4671	4.2856	3.0308	4.1190	3.7508	3.0308	2.1435	4.9552	4.8555	4.5152	3.0560	2.5710	3.7934	1.7752	1.7858		3.6928	4.3568	3.7934
H24	3.5282	2.1704	4.0612	4.7396	4.0612	2.6810	2.6810	1.1033	5.1033	4.2856	3.7508	5.6423	4.9552	4.9552	5.1033	3.7508	4.2856	2.4067	3.6928	3.0560	2.4067	3.0560	3.6928		1.7752	1.7752
H25	2.8575	2.2055	3.4584	4.2823	2.7441	2.7551	3.4671	1.1012	4.2856	4.1190	3.0308	4.9552	4.5152	4.8555	3.7508	2.1435	3.0308	3.0560	3.7934	2.5710	3.6928	3.7934	4.3568	1.7752		1.7858
H26	2.8575	2.2055	2.7441	4.2823	3.4584	3.4671	2.7551	1.1012	3.7508	3.0308	2.1435	4.9552	4.8555	4.5152	4.2856	3.0308	4.1190	3.6928	4.3568	3.7934	3.0560	2.5710	3.7934	1.7752	1.7858

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.524	C1	C2	C7	111.524
C1	C2	C8	111.524	C1	C3	H9	109.301
C1	C3	H10	112.195	C1	C3	H11	112.195
C1	C4	H12	109.301	C1	C4	H13	112.195
C1	C4	H14	112.195	C1	C5	H15	109.301
C1	C5	H16	112.195	C1	C5	H17	112.195
C2	C1	C3	111.524	C2	C1	C4	111.524
C2	C1	C5	111.524	C2	C6	H18	109.301
C2	C6	H19	112.195	C2	C6	H20	112.195
C2	C7	H21	109.301	C2	C7	H22	112.195
C2	C7	H23	112.195	C2	C8	H24	109.301
C2	C8	H25	112.195	C2	C8	H26	112.195
C3	C1	C4	107.343	C3	C1	C5	107.343
C4	C1	C5	107.343	C6	C2	C7	107.343
C6	C2	C8	107.343	C7	C2	C8	107.343
H9	C3	H10	107.280	H9	C3	H11	107.280
H10	C3	H11	108.357	H12	C4	H13	107.280
H12	C4	H14	107.280	H13	C4	H14	108.358
H15	C5	H16	107.280	H15	C5	H17	107.280
H16	C5	H17	108.358	H18	C6	H19	107.280
H18	C6	H20	107.280	H19	C6	H20	108.357
H21	C7	H22	107.280	H21	C7	H23	107.280
H22	C7	H23	108.358	H24	C8	H25	107.280
H24	C8	H26	107.280	H25	C8	H26	108.358

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=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: MP2=FULL/cc-pVDZ

States and conformations

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