CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31+G**

	hartrees
Energy at 0K	-313.986134
Energy at 298.15K
HF Energy	-313.986134
Nuclear repulsion energy	440.207675

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 LSDA/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3054	3008	0.00
2	A_1g	2983	2938	0.00
3	A_1g	1451	1429	0.00
4	A_1g	1365	1344	0.00
5	A_1g	1246	1228	0.00
6	A_1g	880	867	0.00
7	A_1g	653	644	0.00
8	A_1g	393	387	0.00
9	A_1u	3070	3024	0.00
10	A_1u	1423	1402	0.00
11	A_1u	904	891	0.00
12	A_1u	281	277	0.00
13	A_1u	101i	100i	0.00
14	A_2g	3063	3017	0.00
15	A_2g	1383	1362	0.00
16	A_2g	893	880	0.00
17	A_2g	121	120	0.00
18	A_2u	3055	3010	102.78
19	A_2u	2976	2931	50.13
20	A_2u	1448	1427	44.93
21	A_2u	1342	1322	64.47
22	A_2u	1162	1144	21.66
23	A_2u	808	796	8.35
24	A_2u	466	459	0.15
25	E_g	3070	3024	0.00
25	E_g	3070	3024	0.00
26	E_g	3050	3004	0.00
26	E_g	3050	3004	0.00
27	E_g	2973	2928	0.00
27	E_g	2973	2928	0.00
28	E_g	1450	1429	0.00
28	E_g	1450	1429	0.00
29	E_g	1409	1387	0.00
29	E_g	1409	1387	0.00
30	E_g	1324	1304	0.00
30	E_g	1324	1304	0.00
31	E_g	1245	1227	0.00
31	E_g	1245	1226	0.00
32	E_g	1007	992	0.00
32	E_g	1007	992	0.00
33	E_g	910	896	0.00
33	E_g	910	896	0.00
34	E_g	454	447	0.00
34	E_g	454	447	0.00
35	E_g	386	380	0.00
35	E_g	386	380	0.00
36	E_g	215	212	0.00
36	E_g	215	212	0.00
37	E_u	3068	3022	70.93
37	E_u	3068	3022	70.92
38	E_u	3051	3006	4.65
38	E_u	3051	3006	4.64
39	E_u	2974	2929	55.61
39	E_u	2974	2929	55.59
40	E_u	1428	1406	21.77
40	E_u	1428	1406	21.77
41	E_u	1403	1382	1.36
41	E_u	1403	1382	1.36
42	E_u	1329	1309	40.82
42	E_u	1329	1309	40.83
43	E_u	1189	1171	1.94
43	E_u	1189	1171	1.94
44	E_u	964	950	0.09
44	E_u	964	950	0.09
45	E_u	921	907	2.96
45	E_u	921	907	2.95
46	E_u	374	368	0.03
46	E_u	374	368	0.03
47	E_u	311	306	0.00
47	E_u	311	306	0.00
48	E_u	224	221	0.03
48	E_u	224	221	0.03

Unscaled Zero Point Vibrational Energy (zpe) 51886.9 cm^-1
Scaled (by 0.985) Zero Point Vibrational Energy (zpe) 51108.6 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 LSDA/6-31+G**

A	B	C
0.07873	0.05645	0.05645

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

Geometric Data calculated at LSDA/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.783
C2	0.000	0.000	-0.783
C3	0.000	1.419	1.334
C4	-1.229	-0.710	1.334
C5	1.229	-0.710	1.334
C6	0.000	-1.419	-1.334
C7	-1.229	0.710	-1.334
C8	1.229	0.710	-1.334
H9	0.000	1.388	2.439
H10	-0.894	1.987	1.024
H11	0.894	1.987	1.024
H12	-1.202	-0.694	2.439
H13	-1.274	-1.768	1.024
H14	-2.168	-0.219	1.024
H15	1.202	-0.694	2.439
H16	2.168	-0.219	1.024
H17	1.274	-1.768	1.024
H18	0.000	-1.388	-2.439
H19	-0.894	-1.987	-1.024
H20	0.894	-1.987	-1.024
H21	-1.202	0.694	-2.439
H22	-1.274	1.768	-1.024
H23	-2.168	0.219	-1.024
H24	1.202	0.694	-2.439
H25	2.168	0.219	-1.024
H26	1.274	1.768	-1.024

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		1.5655	1.5228	1.5228	1.5228	2.5489	2.5489	2.5489	2.1606	2.1926	2.1926	2.1606	2.1926	2.1926	2.1606	2.1926	2.1926	3.5077	2.8309	2.8309	3.5077	2.8309	2.8309	3.5077	2.8309	2.8309
C2	1.5655		2.5489	2.5489	2.5489	1.5228	1.5228	1.5228	3.5077	2.8309	2.8309	3.5077	2.8309	2.8309	3.5077	2.8309	2.8309	2.1606	2.1926	2.1926	2.1606	2.1926	2.1926	2.1606	2.1926	2.1926
C3	1.5228	2.5489		2.4584	2.4584	3.8963	3.0228	3.0228	1.1049	1.1038	1.1038	2.6700	3.4466	2.7354	2.6700	2.7354	3.4466	4.7028	4.2389	4.2389	4.0260	2.7033	3.4212	4.0260	3.4212	2.7033
C4	1.5228	2.5489	2.4584		2.4584	3.0228	3.0228	3.8963	2.6700	2.7354	3.4466	1.1049	1.1038	1.1038	2.6700	3.4466	2.7354	4.0260	2.7033	3.4212	4.0260	3.4212	2.7033	4.7028	4.2389	4.2389
C5	1.5228	2.5489	2.4584	2.4584		3.0228	3.8963	3.0228	2.6700	3.4466	2.7354	2.6700	2.7354	3.4466	1.1049	1.1038	1.1038	4.0260	3.4212	2.7033	4.7028	4.2389	4.2389	4.0260	2.7033	3.4212
C6	2.5489	1.5228	3.8963	3.0228	3.0228		2.4584	2.4584	4.7028	4.2389	4.2389	4.0260	2.7033	3.4212	4.0260	3.4212	2.7033	1.1049	1.1038	1.1038	2.6700	3.4466	2.7354	2.6700	2.7354	3.4466
C7	2.5489	1.5228	3.0228	3.0228	3.8963	2.4584		2.4584	4.0260	2.7033	3.4212	4.0260	3.4212	2.7033	4.7028	4.2389	4.2389	2.6700	2.7354	3.4466	1.1049	1.1038	1.1038	2.6700	3.4466	2.7354
C8	2.5489	1.5228	3.0228	3.8963	3.0228	2.4584	2.4584		4.0260	3.4212	2.7033	4.7028	4.2389	4.2389	4.0260	2.7033	3.4212	2.6700	3.4466	2.7354	2.6700	2.7354	3.4466	1.1049	1.1038	1.1038
H9	2.1606	3.5077	1.1049	2.6700	2.6700	4.7028	4.0260	4.0260		1.7778	1.7778	2.4032	3.6854	3.0470	2.4032	3.0470	3.6854	5.6119	4.9176	4.9176	5.0713	3.7096	4.2496	5.0713	4.2496	3.7096
H10	2.1926	2.8309	1.1038	2.7354	3.4466	4.2389	2.7033	3.4212	1.7778		1.7884	3.0470	3.7746	2.5480	3.6854	3.7746	4.3364	4.9176	4.4715	4.8159	3.7096	2.0949	2.9908	4.2496	4.0866	2.9908
H11	2.1926	2.8309	1.1038	3.4466	2.7354	4.2389	3.4212	2.7033	1.7778	1.7884		3.6854	4.3364	3.7746	3.0470	2.5480	3.7746	4.9176	4.8159	4.4715	4.2496	2.9908	4.0866	3.7096	2.9908	2.0949
H12	2.1606	3.5077	2.6700	1.1049	2.6700	4.0260	4.0260	4.7028	2.4032	3.0470	3.6854		1.7778	1.7778	2.4032	3.6854	3.0470	5.0713	3.7096	4.2496	5.0713	4.2496	3.7096	5.6119	4.9176	4.9176
H13	2.1926	2.8309	3.4466	1.1038	2.7354	2.7033	3.4212	4.2389	3.6854	3.7746	4.3364	1.7778		1.7884	3.0470	3.7746	2.5480	3.7096	2.0949	2.9908	4.2496	4.0866	2.9908	4.9176	4.4715	4.8159
H14	2.1926	2.8309	2.7354	1.1038	3.4466	3.4212	2.7033	4.2389	3.0470	2.5480	3.7746	1.7778	1.7884		3.6854	4.3364	3.7746	4.2496	2.9908	4.0866	3.7096	2.9908	2.0949	4.9176	4.8159	4.4715
H15	2.1606	3.5077	2.6700	2.6700	1.1049	4.0260	4.7028	4.0260	2.4032	3.6854	3.0470	2.4032	3.0470	3.6854		1.7778	1.7778	5.0713	4.2496	3.7096	5.6119	4.9176	4.9176	5.0713	3.7096	4.2496
H16	2.1926	2.8309	2.7354	3.4466	1.1038	3.4212	4.2389	2.7033	3.0470	3.7746	2.5480	3.6854	3.7746	4.3364	1.7778		1.7884	4.2496	4.0866	2.9908	4.9176	4.4715	4.8159	3.7096	2.0949	2.9908
H17	2.1926	2.8309	3.4466	2.7354	1.1038	2.7033	4.2389	3.4212	3.6854	4.3364	3.7746	3.0470	2.5480	3.7746	1.7778	1.7884		3.7096	2.9908	2.0949	4.9176	4.8159	4.4715	4.2496	2.9908	4.0866
H18	3.5077	2.1606	4.7028	4.0260	4.0260	1.1049	2.6700	2.6700	5.6119	4.9176	4.9176	5.0713	3.7096	4.2496	5.0713	4.2496	3.7096		1.7778	1.7778	2.4032	3.6854	3.0470	2.4032	3.0470	3.6854
H19	2.8309	2.1926	4.2389	2.7033	3.4212	1.1038	2.7354	3.4466	4.9176	4.4715	4.8159	3.7096	2.0949	2.9908	4.2496	4.0866	2.9908	1.7778		1.7884	3.0470	3.7746	2.5480	3.6854	3.7746	4.3364
H20	2.8309	2.1926	4.2389	3.4212	2.7033	1.1038	3.4466	2.7354	4.9176	4.8159	4.4715	4.2496	2.9908	4.0866	3.7096	2.9908	2.0949	1.7778	1.7884		3.6854	4.3364	3.7746	3.0470	2.5480	3.7746
H21	3.5077	2.1606	4.0260	4.0260	4.7028	2.6700	1.1049	2.6700	5.0713	3.7096	4.2496	5.0713	4.2496	3.7096	5.6119	4.9176	4.9176	2.4032	3.0470	3.6854		1.7778	1.7778	2.4032	3.6854	3.0470
H22	2.8309	2.1926	2.7033	3.4212	4.2389	3.4466	1.1038	2.7354	3.7096	2.0949	2.9908	4.2496	4.0866	2.9908	4.9176	4.4715	4.8159	3.6854	3.7746	4.3364	1.7778		1.7884	3.0470	3.7746	2.5480
H23	2.8309	2.1926	3.4212	2.7033	4.2389	2.7354	1.1038	3.4466	4.2496	2.9908	4.0866	3.7096	2.9908	2.0949	4.9176	4.8159	4.4715	3.0470	2.5480	3.7746	1.7778	1.7884		3.6854	4.3364	3.7746
H24	3.5077	2.1606	4.0260	4.7028	4.0260	2.6700	2.6700	1.1049	5.0713	4.2496	3.7096	5.6119	4.9176	4.9176	5.0713	3.7096	4.2496	2.4032	3.6854	3.0470	2.4032	3.0470	3.6854		1.7778	1.7778
H25	2.8309	2.1926	3.4212	4.2389	2.7033	2.7354	3.4466	1.1038	4.2496	4.0866	2.9908	4.9176	4.4715	4.8159	3.7096	2.0949	2.9908	3.0470	3.7746	2.5480	3.6854	3.7746	4.3364	1.7778		1.7884
H26	2.8309	2.1926	2.7033	4.2389	3.4212	3.4466	2.7354	1.1038	3.7096	2.9908	2.0949	4.9176	4.8159	4.4715	4.2496	2.9908	4.0866	3.6854	4.3364	3.7746	3.0470	2.5480	3.7746	1.7778	1.7884

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.241	C1	C2	C7	111.241
C1	C2	C8	111.241	C1	C3	H9	109.590
C1	C3	H10	112.197	C1	C3	H11	112.197
C1	C4	H12	109.590	C1	C4	H13	112.197
C1	C4	H14	112.197	C1	C5	H15	109.590
C1	C5	H16	112.197	C1	C5	H17	112.197
C2	C1	C3	111.241	C2	C1	C4	111.241
C2	C1	C5	111.241	C2	C6	H18	109.590
C2	C6	H19	112.197	C2	C6	H20	112.197
C2	C7	H21	109.590	C2	C7	H22	112.197
C2	C7	H23	112.197	C2	C8	H24	109.590
C2	C8	H25	112.197	C2	C8	H26	112.197
C3	C1	C4	107.645	C3	C1	C5	107.645
C4	C1	C5	107.645	C6	C2	C7	107.645
C6	C2	C8	107.645	C7	C2	C8	107.645
H9	C3	H10	107.202	H9	C3	H11	107.202
H10	C3	H11	108.209	H12	C4	H13	107.202
H12	C4	H14	107.202	H13	C4	H14	108.209
H15	C5	H16	107.202	H15	C5	H17	107.202
H16	C5	H17	108.209	H18	C6	H19	107.202
H18	C6	H20	107.202	H19	C6	H20	108.209
H21	C7	H22	107.202	H21	C7	H23	107.202
H22	C7	H23	108.209	H24	C8	H25	107.202
H24	C8	H26	107.202	H25	C8	H26	108.209

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.486
2	C	-0.486
3	C	-0.392
4	C	-0.392
5	C	-0.392
6	C	-0.392
7	C	-0.392
8	C	-0.392
9	H	0.187
10	H	0.184
11	H	0.184
12	H	0.187
13	H	0.184
14	H	0.184
15	H	0.187
16	H	0.184
17	H	0.184
18	H	0.187
19	H	0.184
20	H	0.184
21	H	0.187
22	H	0.184
23	H	0.184
24	H	0.187
25	H	0.184
26	H	0.184

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-56.762	0.000	0.000
y	0.000	-56.762	0.000
z	0.000	0.000	-56.318

Traceless
	x	y	z
x	-0.222	0.000	0.000
y	0.000	-0.222	0.000
z	0.000	0.000	0.444

Polar
3z²-r²	0.887
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.408	0.000	0.000
y	0.000	14.408	0.000
z	0.000	0.000	15.637

<r²> (average value of r²) Å²

<r²>	296.158
(<r²>)^1/2	17.209

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

using model chemistry: LSDA/6-31+G**

States and conformations

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

using model chemistry: LSDA/6-31+G**

States and conformations

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