CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-314.569475
Energy at 298.15K
HF Energy	-313.418932
Nuclear repulsion energy	436.916652

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3180	2985	0.00
2	A_1g	3114	2923	0.00
3	A_1g	1583	1486	0.00
4	A_1g	1502	1410	0.00
5	A_1g	1347	1265	0.00
6	A_1g	931	874	0.00
7	A_1g	668	627	0.00
8	A_1g	399	375	0.00
9	A_1u	3199	3002	0.00
10	A_1u	1567	1470	0.00
11	A_1u	992	931	0.00
12	A_1u	292	274	0.00
13	A_1u	94i	89i	0.00
14	A_2g	3180	2985	0.00
15	A_2g	1536	1442	0.00
16	A_2g	978	918	0.00
17	A_2g	174	164	0.00
18	A_2u	3174	2980	141.66
19	A_2u	3103	2912	35.05
20	A_2u	1584	1487	27.46
21	A_2u	1480	1389	27.24
22	A_2u	1257	1180	23.50
23	A_2u	829	778	3.29
24	A_2u	504	473	0.04
25	E_g	3198	3002	0.00
25	E_g	3198	3002	0.00
26	E_g	3166	2972	0.00
26	E_g	3166	2972	0.00
27	E_g	3099	2908	0.00
27	E_g	3099	2908	0.00
28	E_g	1586	1489	0.00
28	E_g	1586	1489	0.00
29	E_g	1552	1456	0.00
29	E_g	1552	1456	0.00
30	E_g	1457	1367	0.00
30	E_g	1457	1367	0.00
31	E_g	1326	1245	0.00
31	E_g	1326	1245	0.00
32	E_g	1098	1031	0.00
32	E_g	1098	1031	0.00
33	E_g	965	906	0.00
33	E_g	965	906	0.00
34	E_g	487	457	0.00
34	E_g	487	457	0.00
35	E_g	406	381	0.00
35	E_g	406	381	0.00
36	E_g	250	234	0.00
36	E_g	250	234	0.00
37	E_u	3192	2996	98.24
37	E_u	3192	2996	98.24
38	E_u	3170	2975	0.85
38	E_u	3170	2975	0.85
39	E_u	3103	2912	31.32
39	E_u	3103	2912	31.32
40	E_u	1568	1472	12.07
40	E_u	1568	1472	12.07
41	E_u	1548	1453	0.57
41	E_u	1548	1453	0.57
42	E_u	1465	1375	16.13
42	E_u	1465	1375	16.13
43	E_u	1259	1182	4.11
43	E_u	1259	1182	4.11
44	E_u	1049	985	0.20
44	E_u	1049	985	0.20
45	E_u	976	916	1.35
45	E_u	976	916	1.35
46	E_u	403	378	0.06
46	E_u	403	378	0.06
47	E_u	313	294	0.01
47	E_u	313	294	0.01
48	E_u	267	251	0.01
48	E_u	267	251	0.01

Unscaled Zero Point Vibrational Energy (zpe) 55141.4 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 51755.7 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 MP3/6-31G*

A	B	C
0.07767	0.05513	0.05513

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

Geometric Data calculated at MP3/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.432	1.357
C4	-1.240	-0.716	1.357
C5	1.240	-0.716	1.357
C6	0.000	-1.432	-1.357
C7	-1.240	0.716	-1.357
C8	1.240	0.716	-1.357
H9	0.000	1.387	2.452
H10	-0.887	1.996	1.054
H11	0.887	1.996	1.054
H12	-1.201	-0.694	2.452
H13	-1.285	-1.766	1.054
H14	-2.172	-0.230	1.054
H15	1.201	-0.694	2.452
H16	2.172	-0.230	1.054
H17	1.285	-1.766	1.054
H18	0.000	-1.387	-2.452
H19	-0.887	-1.996	-1.054
H20	0.887	-1.996	-1.054
H21	-1.201	0.694	-2.452
H22	-1.285	1.766	-1.054
H23	-2.172	0.230	-1.054
H24	1.201	0.694	-2.452
H25	2.172	0.230	-1.054
H26	1.285	1.766	-1.054

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		1.5774	1.5408	1.5408	1.5408	2.5798	2.5798	2.5798	2.1656	2.2002	2.2002	2.1656	2.2002	2.2002	2.1656	2.2002	2.2002	3.5248	2.8576	2.8576	3.5248	2.8575	2.8576	3.5248	2.8576	2.8575
C2	1.5774		2.5798	2.5798	2.5798	1.5408	1.5408	1.5408	3.5248	2.8576	2.8576	3.5248	2.8575	2.8576	3.5248	2.8576	2.8575	2.1656	2.2002	2.2002	2.1656	2.2002	2.2002	2.1656	2.2002	2.2002
C3	1.5408	2.5798		2.4807	2.4807	3.9459	3.0686	3.0686	1.0956	1.0937	1.0937	2.6760	3.4601	2.7520	2.6760	2.7520	3.4601	4.7387	4.2839	4.2839	4.0613	2.7523	3.4604	4.0613	3.4604	2.7523
C4	1.5408	2.5798	2.4807		2.4807	3.0686	3.0686	3.9459	2.6760	2.7520	3.4601	1.0956	1.0937	1.0937	2.6760	3.4601	2.7520	4.0613	2.7523	3.4604	4.0613	3.4604	2.7523	4.7387	4.2839	4.2839
C5	1.5408	2.5798	2.4807	2.4807		3.0686	3.9459	3.0686	2.6760	3.4601	2.7520	2.6760	2.7520	3.4601	1.0956	1.0937	1.0937	4.0613	3.4604	2.7523	4.7387	4.2839	4.2839	4.0613	2.7523	3.4604
C6	2.5798	1.5408	3.9459	3.0686	3.0686		2.4807	2.4807	4.7387	4.2839	4.2839	4.0613	2.7523	3.4604	4.0613	3.4604	2.7523	1.0956	1.0937	1.0937	2.6760	3.4601	2.7520	2.6760	2.7520	3.4601
C7	2.5798	1.5408	3.0686	3.0686	3.9459	2.4807		2.4807	4.0613	2.7523	3.4604	4.0613	3.4604	2.7523	4.7387	4.2839	4.2839	2.6760	2.7520	3.4601	1.0956	1.0937	1.0937	2.6760	3.4601	2.7520
C8	2.5798	1.5408	3.0686	3.9459	3.0686	2.4807	2.4807		4.0613	3.4604	2.7523	4.7387	4.2839	4.2839	4.0613	2.7523	3.4604	2.6760	3.4601	2.7520	2.6760	2.7520	3.4601	1.0956	1.0937	1.0937
H9	2.1656	3.5248	1.0956	2.6760	2.6760	4.7387	4.0613	4.0613		1.7638	1.7638	2.4028	3.6809	3.0476	2.4028	3.0476	3.6809	5.6339	4.9519	4.9519	5.0958	3.7528	4.2831	5.0958	4.2831	3.7528
H10	2.2002	2.8576	1.0937	2.7520	3.4601	4.2839	2.7523	3.4604	1.7638		1.7733	3.0476	3.7832	2.5708	3.6809	3.7832	4.3441	4.9519	4.5145	4.8503	3.7528	2.1573	3.0352	4.2831	4.1129	3.0352
H11	2.2002	2.8576	1.0937	3.4601	2.7520	4.2839	3.4604	2.7523	1.7638	1.7733		3.6809	4.3441	3.7832	3.0476	2.5708	3.7832	4.9519	4.8503	4.5145	4.2831	3.0352	4.1129	3.7528	3.0352	2.1573
H12	2.1656	3.5248	2.6760	1.0956	2.6760	4.0613	4.0613	4.7387	2.4028	3.0476	3.6809		1.7638	1.7638	2.4028	3.6809	3.0476	5.0958	3.7528	4.2831	5.0958	4.2831	3.7528	5.6339	4.9519	4.9519
H13	2.2002	2.8575	3.4601	1.0937	2.7520	2.7523	3.4604	4.2839	3.6809	3.7832	4.3441	1.7638		1.7733	3.0476	3.7832	2.5708	3.7528	2.1573	3.0352	4.2831	4.1129	3.0352	4.9519	4.5145	4.8503
H14	2.2002	2.8576	2.7520	1.0937	3.4601	3.4604	2.7523	4.2839	3.0476	2.5708	3.7832	1.7638	1.7733		3.6809	4.3441	3.7832	4.2831	3.0352	4.1129	3.7528	3.0352	2.1573	4.9519	4.8503	4.5145
H15	2.1656	3.5248	2.6760	2.6760	1.0956	4.0613	4.7387	4.0613	2.4028	3.6809	3.0476	2.4028	3.0476	3.6809		1.7638	1.7638	5.0958	4.2831	3.7528	5.6339	4.9519	4.9519	5.0958	3.7528	4.2831
H16	2.2002	2.8576	2.7520	3.4601	1.0937	3.4604	4.2839	2.7523	3.0476	3.7832	2.5708	3.6809	3.7832	4.3441	1.7638		1.7733	4.2831	4.1129	3.0352	4.9519	4.5145	4.8503	3.7528	2.1573	3.0352
H17	2.2002	2.8575	3.4601	2.7520	1.0937	2.7523	4.2839	3.4604	3.6809	4.3441	3.7832	3.0476	2.5708	3.7832	1.7638	1.7733		3.7528	3.0352	2.1573	4.9519	4.8503	4.5145	4.2831	3.0352	4.1129
H18	3.5248	2.1656	4.7387	4.0613	4.0613	1.0956	2.6760	2.6760	5.6339	4.9519	4.9519	5.0958	3.7528	4.2831	5.0958	4.2831	3.7528		1.7638	1.7638	2.4028	3.6809	3.0476	2.4028	3.0476	3.6809
H19	2.8576	2.2002	4.2839	2.7523	3.4604	1.0937	2.7520	3.4601	4.9519	4.5145	4.8503	3.7528	2.1573	3.0352	4.2831	4.1129	3.0352	1.7638		1.7733	3.0476	3.7832	2.5708	3.6809	3.7832	4.3441
H20	2.8576	2.2002	4.2839	3.4604	2.7523	1.0937	3.4601	2.7520	4.9519	4.8503	4.5145	4.2831	3.0352	4.1129	3.7528	3.0352	2.1573	1.7638	1.7733		3.6809	4.3441	3.7832	3.0476	2.5708	3.7832
H21	3.5248	2.1656	4.0613	4.0613	4.7387	2.6760	1.0956	2.6760	5.0958	3.7528	4.2831	5.0958	4.2831	3.7528	5.6339	4.9519	4.9519	2.4028	3.0476	3.6809		1.7638	1.7638	2.4028	3.6809	3.0476
H22	2.8575	2.2002	2.7523	3.4604	4.2839	3.4601	1.0937	2.7520	3.7528	2.1573	3.0352	4.2831	4.1129	3.0352	4.9519	4.5145	4.8503	3.6809	3.7832	4.3441	1.7638		1.7733	3.0476	3.7832	2.5708
H23	2.8576	2.2002	3.4604	2.7523	4.2839	2.7520	1.0937	3.4601	4.2831	3.0352	4.1129	3.7528	3.0352	2.1573	4.9519	4.8503	4.5145	3.0476	2.5708	3.7832	1.7638	1.7733		3.6809	4.3441	3.7832
H24	3.5248	2.1656	4.0613	4.7387	4.0613	2.6760	2.6760	1.0956	5.0958	4.2831	3.7528	5.6339	4.9519	4.9519	5.0958	3.7528	4.2831	2.4028	3.6809	3.0476	2.4028	3.0476	3.6809		1.7638	1.7638
H25	2.8576	2.2002	3.4604	4.2839	2.7523	2.7520	3.4601	1.0937	4.2831	4.1129	3.0352	4.9519	4.5145	4.8503	3.7528	2.1573	3.0352	3.0476	3.7832	2.5708	3.6809	3.7832	4.3441	1.7638		1.7733
H26	2.8575	2.2002	2.7523	4.2839	3.4604	3.4601	2.7520	1.0937	3.7528	3.0352	2.1573	4.9519	4.8503	4.5145	4.2831	3.0352	4.1129	3.6809	4.3441	3.7832	3.0476	2.5708	3.7832	1.7638	1.7733

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.640	C1	C2	C7	111.640
C1	C2	C8	111.640	C1	C3	H9	109.289
C1	C3	H10	112.152	C1	C3	H11	112.152
C1	C4	H12	109.289	C1	C4	H13	112.152
C1	C4	H14	112.152	C1	C5	H15	109.289
C1	C5	H16	112.152	C1	C5	H17	112.152
C2	C1	C3	111.640	C2	C1	C4	111.640
C2	C1	C5	111.640	C2	C6	H18	109.289
C2	C6	H19	112.152	C2	C6	H20	112.152
C2	C7	H21	109.289	C2	C7	H22	112.152
C2	C7	H23	112.152	C2	C8	H24	109.289
C2	C8	H25	112.152	C2	C8	H26	112.152
C3	C1	C4	107.218	C3	C1	C5	107.218
C4	C1	C5	107.218	C6	C2	C7	107.218
C6	C2	C8	107.218	C7	C2	C8	107.218
H9	C3	H10	107.345	H9	C3	H11	107.345
H10	C3	H11	108.334	H12	C4	H13	107.345
H12	C4	H14	107.345	H13	C4	H14	108.334
H15	C5	H16	107.345	H15	C5	H17	107.345
H16	C5	H17	108.334	H18	C6	H19	107.345
H18	C6	H20	107.345	H19	C6	H20	108.334
H21	C7	H22	107.345	H21	C7	H23	107.345
H22	C7	H23	108.334	H24	C8	H25	107.345
H24	C8	H26	107.345	H25	C8	H26	108.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3/6-31G*

States and conformations

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

using model chemistry: MP3/6-31G*

States and conformations

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