CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-315.464955
Energy at 298.15K
HF Energy	-315.464955
Nuclear repulsion energy	431.405593

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 BLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3034	3010	0.00
2	A_1g	2985	2960	0.00
3	A_1g	1512	1500	0.00
4	A_1g	1433	1421	0.00
5	A_1g	1235	1225	0.00
6	A_1g	838	831	0.00
7	A_1g	613	608	0.00
8	A_1g	373	370	0.00
9	A_1u	3049	3024	0.00
10	A_1u	1498	1486	0.00
11	A_1u	944	936	0.00
12	A_1u	273	271	0.00
13	A_1u	74i	74i	0.00
14	A_2g	3037	3012	0.00
15	A_2g	1464	1452	0.00
16	A_2g	934	927	0.00
17	A_2g	147	146	0.00
18	A_2u	3031	3006	168.97
19	A_2u	2976	2952	61.07
20	A_2u	1513	1501	18.27
21	A_2u	1409	1398	15.46
22	A_2u	1184	1175	33.44
23	A_2u	769	763	2.90
24	A_2u	472	468	0.02
25	E_g	3050	3025	0.00
25	E_g	3050	3025	0.00
26	E_g	3021	2997	0.00
26	E_g	3021	2997	0.00
27	E_g	2969	2945	0.00
27	E_g	2969	2945	0.00
28	E_g	1516	1504	0.00
28	E_g	1516	1504	0.00
29	E_g	1482	1470	0.00
29	E_g	1482	1470	0.00
30	E_g	1382	1371	0.00
30	E_g	1382	1371	0.00
31	E_g	1232	1222	0.00
31	E_g	1232	1222	0.00
32	E_g	1045	1036	0.00
32	E_g	1045	1036	0.00
33	E_g	899	892	0.00
33	E_g	899	892	0.00
34	E_g	454	451	0.00
34	E_g	454	451	0.00
35	E_g	376	373	0.00
35	E_g	376	373	0.00
36	E_g	229	227	0.00
36	E_g	229	227	0.00
37	E_u	3047	3022	130.18
37	E_u	3047	3022	130.15
38	E_u	3024	2999	4.20
38	E_u	3024	2999	4.20
39	E_u	2971	2947	43.28
39	E_u	2971	2947	43.24
40	E_u	1499	1487	6.20
40	E_u	1499	1487	6.20
41	E_u	1479	1467	0.40
41	E_u	1479	1467	0.40
42	E_u	1393	1382	4.56
42	E_u	1393	1382	4.56
43	E_u	1174	1165	7.06
43	E_u	1174	1165	7.06
44	E_u	996	988	0.45
44	E_u	996	988	0.44
45	E_u	902	894	0.77
45	E_u	902	894	0.77
46	E_u	376	373	0.07
46	E_u	376	373	0.07
47	E_u	298	295	0.00
47	E_u	298	295	0.00
48	E_u	234	232	0.02
48	E_u	234	232	0.02

Unscaled Zero Point Vibrational Energy (zpe) 52371.9 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 51947.7 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 BLYP/6-31G*

A	B	C
0.07573	0.05361	0.05361

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

Geometric Data calculated at BLYP/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.813
C2	0.000	0.000	-0.813
C3	0.000	1.444	1.409
C4	-1.250	-0.722	1.409
C5	1.250	-0.722	1.409
C6	0.000	-1.444	-1.409
C7	-1.250	0.722	-1.409
C8	1.250	0.722	-1.409
H9	0.000	1.393	2.513
H10	-0.891	2.024	1.119
H11	0.891	2.024	1.119
H12	-1.206	-0.696	2.513
H13	-1.307	-1.783	1.119
H14	-2.198	-0.241	1.119
H15	1.206	-0.696	2.513
H16	2.198	-0.241	1.119
H17	1.307	-1.783	1.119
H18	0.000	-1.393	-2.513
H19	-0.891	-2.024	-1.119
H20	0.891	-2.024	-1.119
H21	-1.206	0.696	-2.513
H22	-1.307	1.783	-1.119
H23	-2.198	0.241	-1.119
H24	1.206	0.696	-2.513
H25	2.198	0.241	-1.119
H26	1.307	1.783	-1.119

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		1.6250	1.5620	1.5620	1.5620	2.6493	2.6493	2.6493	2.1978	2.2323	2.2323	2.1978	2.2323	2.2323	2.1978	2.2323	2.2323	3.6051	2.9360	2.9360	3.6051	2.9360	2.9360	3.6051	2.9360	2.9360
C2	1.6250		2.6493	2.6493	2.6493	1.5620	1.5620	1.5620	3.6051	2.9360	2.9360	3.6051	2.9360	2.9360	3.6051	2.9360	2.9360	2.1978	2.2323	2.2323	2.1978	2.2323	2.2323	2.1978	2.2323	2.2323
C3	1.5620	2.6493		2.5004	2.5004	4.0344	3.1661	3.1661	1.1048	1.1019	1.1019	2.6931	3.4938	2.7842	2.6931	2.7842	3.4938	4.8399	4.3826	4.3826	4.1704	2.8661	3.5594	4.1704	3.5594	2.8661
C4	1.5620	2.6493	2.5004		2.5004	3.1661	3.1661	4.0344	2.6931	2.7842	3.4938	1.1048	1.1019	1.1019	2.6931	3.4938	2.7842	4.1704	2.8661	3.5594	4.1704	3.5594	2.8661	4.8399	4.3826	4.3826
C5	1.5620	2.6493	2.5004	2.5004		3.1661	4.0344	3.1661	2.6931	3.4938	2.7842	2.6931	2.7842	3.4938	1.1048	1.1019	1.1019	4.1704	3.5594	2.8661	4.8399	4.3826	4.3826	4.1704	2.8661	3.5594
C6	2.6493	1.5620	4.0344	3.1661	3.1661		2.5004	2.5004	4.8399	4.3826	4.3826	4.1704	2.8661	3.5594	4.1704	3.5594	2.8661	1.1048	1.1019	1.1019	2.6931	3.4938	2.7842	2.6931	2.7842	3.4938
C7	2.6493	1.5620	3.1661	3.1661	4.0344	2.5004		2.5004	4.1704	2.8661	3.5594	4.1704	3.5594	2.8661	4.8399	4.3826	4.3826	2.6931	2.7842	3.4938	1.1048	1.1019	1.1019	2.6931	3.4938	2.7842
C8	2.6493	1.5620	3.1661	4.0344	3.1661	2.5004	2.5004		4.1704	3.5594	2.8661	4.8399	4.3826	4.3826	4.1704	2.8661	3.5594	2.6931	3.4938	2.7842	2.6931	2.7842	3.4938	1.1048	1.1019	1.1019
H9	2.1978	3.6051	1.1048	2.6931	2.6931	4.8399	4.1704	4.1704		1.7703	1.7703	2.4125	3.7067	3.0728	2.4125	3.0728	3.7067	5.7457	5.0651	5.0651	5.2147	3.8794	4.3986	5.2147	4.3986	3.8794
H10	2.2323	2.9360	1.1019	2.7842	3.4938	4.3826	2.8661	3.5594	1.7703		1.7815	3.0728	3.8299	2.6147	3.7067	3.8299	4.3962	5.0651	4.6252	4.9564	3.8794	2.2890	3.1460	4.3986	4.2106	3.1460
H11	2.2323	2.9360	1.1019	3.4938	2.7842	4.3826	3.5594	2.8661	1.7703	1.7815		3.7067	4.3962	3.8299	3.0728	2.6147	3.8299	5.0651	4.9564	4.6252	4.3986	3.1460	4.2106	3.8794	3.1460	2.2890
H12	2.1978	3.6051	2.6931	1.1048	2.6931	4.1704	4.1704	4.8399	2.4125	3.0728	3.7067		1.7703	1.7703	2.4125	3.7067	3.0728	5.2147	3.8794	4.3986	5.2147	4.3986	3.8794	5.7457	5.0651	5.0651
H13	2.2323	2.9360	3.4938	1.1019	2.7842	2.8661	3.5594	4.3826	3.7067	3.8299	4.3962	1.7703		1.7815	3.0728	3.8299	2.6147	3.8794	2.2890	3.1460	4.3986	4.2106	3.1460	5.0651	4.6252	4.9564
H14	2.2323	2.9360	2.7842	1.1019	3.4938	3.5594	2.8661	4.3826	3.0728	2.6147	3.8299	1.7703	1.7815		3.7067	4.3962	3.8299	4.3986	3.1460	4.2106	3.8794	3.1460	2.2890	5.0651	4.9564	4.6252
H15	2.1978	3.6051	2.6931	2.6931	1.1048	4.1704	4.8399	4.1704	2.4125	3.7067	3.0728	2.4125	3.0728	3.7067		1.7703	1.7703	5.2147	4.3986	3.8794	5.7457	5.0651	5.0651	5.2147	3.8794	4.3986
H16	2.2323	2.9360	2.7842	3.4938	1.1019	3.5594	4.3826	2.8661	3.0728	3.8299	2.6147	3.7067	3.8299	4.3962	1.7703		1.7815	4.3986	4.2106	3.1460	5.0651	4.6252	4.9564	3.8794	2.2890	3.1460
H17	2.2323	2.9360	3.4938	2.7842	1.1019	2.8661	4.3826	3.5594	3.7067	4.3962	3.8299	3.0728	2.6147	3.8299	1.7703	1.7815		3.8794	3.1460	2.2890	5.0651	4.9564	4.6252	4.3986	3.1460	4.2106
H18	3.6051	2.1978	4.8399	4.1704	4.1704	1.1048	2.6931	2.6931	5.7457	5.0651	5.0651	5.2147	3.8794	4.3986	5.2147	4.3986	3.8794		1.7703	1.7703	2.4125	3.7067	3.0728	2.4125	3.0728	3.7067
H19	2.9360	2.2323	4.3826	2.8661	3.5594	1.1019	2.7842	3.4938	5.0651	4.6252	4.9564	3.8794	2.2890	3.1460	4.3986	4.2106	3.1460	1.7703		1.7815	3.0728	3.8299	2.6147	3.7067	3.8299	4.3962
H20	2.9360	2.2323	4.3826	3.5594	2.8661	1.1019	3.4938	2.7842	5.0651	4.9564	4.6252	4.3986	3.1460	4.2106	3.8794	3.1460	2.2890	1.7703	1.7815		3.7067	4.3962	3.8299	3.0728	2.6147	3.8299
H21	3.6051	2.1978	4.1704	4.1704	4.8399	2.6931	1.1048	2.6931	5.2147	3.8794	4.3986	5.2147	4.3986	3.8794	5.7457	5.0651	5.0651	2.4125	3.0728	3.7067		1.7703	1.7703	2.4125	3.7067	3.0728
H22	2.9360	2.2323	2.8661	3.5594	4.3826	3.4938	1.1019	2.7842	3.8794	2.2890	3.1460	4.3986	4.2106	3.1460	5.0651	4.6252	4.9564	3.7067	3.8299	4.3962	1.7703		1.7815	3.0728	3.8299	2.6147
H23	2.9360	2.2323	3.5594	2.8661	4.3826	2.7842	1.1019	3.4938	4.3986	3.1460	4.2106	3.8794	3.1460	2.2890	5.0651	4.9564	4.6252	3.0728	2.6147	3.8299	1.7703	1.7815		3.7067	4.3962	3.8299
H24	3.6051	2.1978	4.1704	4.8399	4.1704	2.6931	2.6931	1.1048	5.2147	4.3986	3.8794	5.7457	5.0651	5.0651	5.2147	3.8794	4.3986	2.4125	3.7067	3.0728	2.4125	3.0728	3.7067		1.7703	1.7703
H25	2.9360	2.2323	3.5594	4.3826	2.8661	2.7842	3.4938	1.1019	4.3986	4.2106	3.1460	5.0651	4.6252	4.9564	3.8794	2.2890	3.1460	3.0728	3.8299	2.6147	3.7067	3.8299	4.3962	1.7703		1.7815
H26	2.9360	2.2323	2.8661	4.3826	3.5594	3.4938	2.7842	1.1019	3.8794	3.1460	2.2890	5.0651	4.9564	4.6252	4.3986	3.1460	4.2106	3.7067	4.3962	3.8299	3.0728	2.6147	3.8299	1.7703	1.7815

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.448	C1	C2	C7	112.448
C1	C2	C8	112.448	C1	C3	H9	109.816
C1	C3	H10	112.717	C1	C3	H11	112.717
C1	C4	H12	109.816	C1	C4	H13	112.717
C1	C4	H14	112.718	C1	C5	H15	109.816
C1	C5	H16	112.718	C1	C5	H17	112.717
C2	C1	C3	112.448	C2	C1	C4	112.448
C2	C1	C5	112.448	C2	C6	H18	109.816
C2	C6	H19	112.717	C2	C6	H20	112.717
C2	C7	H21	109.816	C2	C7	H22	112.717
C2	C7	H23	112.718	C2	C8	H24	109.816
C2	C8	H25	112.718	C2	C8	H26	112.717
C3	C1	C4	106.338	C3	C1	C5	106.338
C4	C1	C5	106.338	C6	C2	C7	106.338
C6	C2	C8	106.338	C7	C2	C8	106.338
H9	C3	H10	106.683	H9	C3	H11	106.683
H10	C3	H11	107.872	H12	C4	H13	106.683
H12	C4	H14	106.683	H13	C4	H14	107.872
H15	C5	H16	106.683	H15	C5	H17	106.683
H16	C5	H17	107.872	H18	C6	H19	106.683
H18	C6	H20	106.683	H19	C6	H20	107.872
H21	C7	H22	106.683	H21	C7	H23	106.683
H22	C7	H23	107.872	H24	C8	H25	106.683
H24	C8	H26	106.683	H25	C8	H26	107.872

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.153
2	C	0.153
3	C	-0.426
4	C	-0.426
5	C	-0.426
6	C	-0.426
7	C	-0.426
8	C	-0.426
9	H	0.121
10	H	0.127
11	H	0.127
12	H	0.121
13	H	0.127
14	H	0.127
15	H	0.121
16	H	0.127
17	H	0.127
18	H	0.121
19	H	0.127
20	H	0.127
21	H	0.121
22	H	0.127
23	H	0.127
24	H	0.121
25	H	0.127
26	H	0.127

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	-55.396	0.000	0.000
y	0.000	-55.396	0.000
z	0.000	0.000	-55.176

Traceless
	x	y	z
x	-0.110	0.000	0.000
y	0.000	-0.110	0.000
z	0.000	0.000	0.220

Polar
3z²-r²	0.439
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	12.448	0.000	0.000
y	0.000	12.448	0.000
z	0.000	0.000	13.755

<r²> (average value of r²) Å²

<r²>	307.575
(<r²>)^1/2	17.538

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

using model chemistry: BLYP/6-31G*

States and conformations

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

using model chemistry: BLYP/6-31G*

States and conformations

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