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	-315.490318
Energy at 298.15K
HF Energy	-315.490318
Nuclear repulsion energy	431.645471

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	3037	3014	0.00
2	A_1g	2984	2961	0.00
3	A_1g	1497	1485	0.00
4	A_1g	1417	1407	0.00
5	A_1g	1228	1218	0.00
6	A_1g	835	829	0.00
7	A_1g	613	608	0.00
8	A_1g	371	368	0.00
9	A_1u	3052	3028	0.00
10	A_1u	1481	1469	0.00
11	A_1u	935	928	0.00
12	A_1u	271	269	0.00
13	A_1u	71i	70i	0.00
14	A_2g	3041	3018	0.00
15	A_2g	1447	1436	0.00
16	A_2g	927	920	0.00
17	A_2g	150	149	0.00
18	A_2u	3034	3011	161.66
19	A_2u	2975	2952	57.57
20	A_2u	1497	1486	16.17
21	A_2u	1394	1383	15.72
22	A_2u	1177	1167	33.50
23	A_2u	768	762	2.97
24	A_2u	471	467	0.03
25	E_g	3053	3030	0.00
25	E_g	3053	3030	0.00
26	E_g	3025	3002	0.00
26	E_g	3025	3002	0.00
27	E_g	2969	2946	0.00
27	E_g	2969	2946	0.00
28	E_g	1500	1488	0.00
28	E_g	1500	1488	0.00
29	E_g	1466	1454	0.00
29	E_g	1466	1454	0.00
30	E_g	1367	1357	0.00
30	E_g	1367	1357	0.00
31	E_g	1226	1216	0.00
31	E_g	1226	1216	0.00
32	E_g	1036	1028	0.00
32	E_g	1036	1028	0.00
33	E_g	895	888	0.00
33	E_g	895	888	0.00
34	E_g	455	451	0.00
34	E_g	455	451	0.00
35	E_g	373	370	0.00
35	E_g	373	370	0.00
36	E_g	230	229	0.00
36	E_g	230	229	0.00
37	E_u	3051	3027	121.66
37	E_u	3051	3027	121.62
38	E_u	3028	3004	4.77
38	E_u	3028	3004	4.78
39	E_u	2971	2948	44.98
39	E_u	2971	2948	44.94
40	E_u	1482	1471	5.41
40	E_u	1482	1471	5.41
41	E_u	1463	1451	0.23
41	E_u	1463	1451	0.24
42	E_u	1378	1368	4.55
42	E_u	1378	1368	4.55
43	E_u	1167	1158	7.17
43	E_u	1167	1158	7.17
44	E_u	988	980	0.42
44	E_u	988	980	0.42
45	E_u	898	891	0.77
45	E_u	898	891	0.77
46	E_u	375	372	0.06
46	E_u	375	372	0.06
47	E_u	296	294	0.00
47	E_u	296	294	0.00
48	E_u	236	234	0.02
48	E_u	236	234	0.02

Unscaled Zero Point Vibrational Energy (zpe) 52189.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 51787.8 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
0.07576	0.05368	0.05368

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	0.805
C2	0.000	0.000	-0.805
C3	0.000	1.450	1.376
C4	-1.256	-0.725	1.376
C5	1.256	-0.725	1.376
C6	0.000	-1.450	-1.376
C7	-1.256	0.725	-1.376
C8	1.256	0.725	-1.376
H9	0.000	1.416	2.478
H10	-0.890	2.021	1.069
H11	0.890	2.021	1.069
H12	-1.227	-0.708	2.478
H13	-1.305	-1.781	1.069
H14	-2.195	-0.239	1.069
H15	1.227	-0.708	2.478
H16	2.195	-0.239	1.069
H17	1.305	-1.781	1.069
H18	0.000	-1.416	-2.478
H19	-0.890	-2.021	-1.069
H20	0.890	-2.021	-1.069
H21	-1.227	0.708	-2.478
H22	-1.305	1.781	-1.069
H23	-2.195	0.239	-1.069
H24	1.227	0.708	-2.478
H25	2.195	0.239	-1.069
H26	1.305	1.781	-1.069

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		1.6095	1.5586	1.5586	1.5586	2.6187	2.6187	2.6187	2.1921	2.2238	2.2238	2.1921	2.2238	2.2238	2.1921	2.2238	2.2238	3.5750	2.8961	2.8961	3.5750	2.8961	2.8961	3.5750	2.8961	2.8961
C2	1.6095		2.6187	2.6187	2.6187	1.5586	1.5586	1.5586	3.5750	2.8961	2.8961	3.5750	2.8961	2.8961	3.5750	2.8961	2.8961	2.1921	2.2238	2.2238	2.1921	2.2238	2.2238	2.1921	2.2238	2.2238
C3	1.5586	2.6187		2.5119	2.5119	3.9979	3.1102	3.1102	1.1026	1.1007	1.1007	2.7163	3.4984	2.7869	2.7163	2.7869	3.4984	4.8028	4.3380	4.3380	4.1115	2.7912	3.5018	4.1115	3.5018	2.7912
C4	1.5586	2.6187	2.5119		2.5119	3.1102	3.1102	3.9979	2.7163	2.7869	3.4984	1.1026	1.1007	1.1007	2.7163	3.4984	2.7869	4.1115	2.7912	3.5018	4.1115	3.5018	2.7912	4.8028	4.3380	4.3380
C5	1.5586	2.6187	2.5119	2.5119		3.1102	3.9979	3.1102	2.7163	3.4984	2.7869	2.7163	2.7869	3.4984	1.1026	1.1007	1.1007	4.1115	3.5018	2.7912	4.8028	4.3380	4.3380	4.1115	2.7912	3.5018
C6	2.6187	1.5586	3.9979	3.1102	3.1102		2.5119	2.5119	4.8028	4.3380	4.3380	4.1115	2.7912	3.5018	4.1115	3.5018	2.7912	1.1026	1.1007	1.1007	2.7163	3.4984	2.7869	2.7163	2.7869	3.4984
C7	2.6187	1.5586	3.1102	3.1102	3.9979	2.5119		2.5119	4.1115	2.7912	3.5018	4.1115	3.5018	2.7912	4.8028	4.3380	4.3380	2.7163	2.7869	3.4984	1.1026	1.1007	1.1007	2.7163	3.4984	2.7869
C8	2.6187	1.5586	3.1102	3.9979	3.1102	2.5119	2.5119		4.1115	3.5018	2.7912	4.8028	4.3380	4.3380	4.1115	2.7912	3.5018	2.7163	3.4984	2.7869	2.7163	2.7869	3.4984	1.1026	1.1007	1.1007
H9	2.1921	3.5750	1.1026	2.7163	2.7163	4.8028	4.1115	4.1115		1.7723	1.7723	2.4533	3.7297	3.0892	2.4533	3.0892	3.7297	5.7080	5.0187	5.0187	5.1539	3.7971	4.3342	5.1539	4.3342	3.7971
H10	2.2238	2.8961	1.1007	2.7869	3.4984	4.3380	2.7912	3.5018	1.7723		1.7803	3.0892	3.8244	2.6097	3.7297	3.8244	4.3900	5.0187	4.5723	4.9067	3.7971	2.1917	3.0740	4.3342	4.1552	3.0740
H11	2.2238	2.8961	1.1007	3.4984	2.7869	4.3380	3.5018	2.7912	1.7723	1.7803		3.7297	4.3900	3.8244	3.0892	2.6097	3.8244	5.0187	4.9067	4.5723	4.3342	3.0740	4.1552	3.7971	3.0740	2.1917
H12	2.1921	3.5750	2.7163	1.1026	2.7163	4.1115	4.1115	4.8028	2.4533	3.0892	3.7297		1.7723	1.7723	2.4533	3.7297	3.0892	5.1539	3.7971	4.3342	5.1539	4.3342	3.7971	5.7080	5.0187	5.0187
H13	2.2238	2.8961	3.4984	1.1007	2.7869	2.7912	3.5018	4.3380	3.7297	3.8244	4.3900	1.7723		1.7803	3.0892	3.8244	2.6097	3.7971	2.1917	3.0740	4.3342	4.1552	3.0740	5.0187	4.5723	4.9067
H14	2.2238	2.8961	2.7869	1.1007	3.4984	3.5018	2.7912	4.3380	3.0892	2.6097	3.8244	1.7723	1.7803		3.7297	4.3900	3.8244	4.3342	3.0740	4.1552	3.7971	3.0740	2.1917	5.0187	4.9067	4.5723
H15	2.1921	3.5750	2.7163	2.7163	1.1026	4.1115	4.8028	4.1115	2.4533	3.7297	3.0892	2.4533	3.0892	3.7297		1.7723	1.7723	5.1539	4.3342	3.7971	5.7080	5.0187	5.0187	5.1539	3.7971	4.3342
H16	2.2238	2.8961	2.7869	3.4984	1.1007	3.5018	4.3380	2.7912	3.0892	3.8244	2.6097	3.7297	3.8244	4.3900	1.7723		1.7803	4.3342	4.1552	3.0740	5.0187	4.5723	4.9067	3.7971	2.1917	3.0740
H17	2.2238	2.8961	3.4984	2.7869	1.1007	2.7912	4.3380	3.5018	3.7297	4.3900	3.8244	3.0892	2.6097	3.8244	1.7723	1.7803		3.7971	3.0740	2.1917	5.0187	4.9067	4.5723	4.3342	3.0740	4.1552
H18	3.5750	2.1921	4.8028	4.1115	4.1115	1.1026	2.7163	2.7163	5.7080	5.0187	5.0187	5.1539	3.7971	4.3342	5.1539	4.3342	3.7971		1.7723	1.7723	2.4533	3.7297	3.0892	2.4533	3.0892	3.7297
H19	2.8961	2.2238	4.3380	2.7912	3.5018	1.1007	2.7869	3.4984	5.0187	4.5723	4.9067	3.7971	2.1917	3.0740	4.3342	4.1552	3.0740	1.7723		1.7803	3.0892	3.8244	2.6097	3.7297	3.8244	4.3900
H20	2.8961	2.2238	4.3380	3.5018	2.7912	1.1007	3.4984	2.7869	5.0187	4.9067	4.5723	4.3342	3.0740	4.1552	3.7971	3.0740	2.1917	1.7723	1.7803		3.7297	4.3900	3.8244	3.0892	2.6097	3.8244
H21	3.5750	2.1921	4.1115	4.1115	4.8028	2.7163	1.1026	2.7163	5.1539	3.7971	4.3342	5.1539	4.3342	3.7971	5.7080	5.0187	5.0187	2.4533	3.0892	3.7297		1.7723	1.7723	2.4533	3.7297	3.0892
H22	2.8961	2.2238	2.7912	3.5018	4.3380	3.4984	1.1007	2.7869	3.7971	2.1917	3.0740	4.3342	4.1552	3.0740	5.0187	4.5723	4.9067	3.7297	3.8244	4.3900	1.7723		1.7803	3.0892	3.8244	2.6097
H23	2.8961	2.2238	3.5018	2.7912	4.3380	2.7869	1.1007	3.4984	4.3342	3.0740	4.1552	3.7971	3.0740	2.1917	5.0187	4.9067	4.5723	3.0892	2.6097	3.8244	1.7723	1.7803		3.7297	4.3900	3.8244
H24	3.5750	2.1921	4.1115	4.8028	4.1115	2.7163	2.7163	1.1026	5.1539	4.3342	3.7971	5.7080	5.0187	5.0187	5.1539	3.7971	4.3342	2.4533	3.7297	3.0892	2.4533	3.0892	3.7297		1.7723	1.7723
H25	2.8961	2.2238	3.5018	4.3380	2.7912	2.7869	3.4984	1.1007	4.3342	4.1552	3.0740	5.0187	4.5723	4.9067	3.7971	2.1917	3.0740	3.0892	3.8244	2.6097	3.7297	3.8244	4.3900	1.7723		1.7803
H26	2.8961	2.2238	2.7912	4.3380	3.5018	3.4984	2.7869	1.1007	3.7971	3.0740	2.1917	5.0187	4.9067	4.5723	4.3342	3.0740	4.1552	3.7297	4.3900	3.8244	3.0892	2.6097	3.8244	1.7723	1.7803

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.489	C1	C2	C7	111.489
C1	C2	C8	111.489	C1	C3	H9	109.730
C1	C3	H10	112.348	C1	C3	H11	112.348
C1	C4	H12	109.730	C1	C4	H13	112.348
C1	C4	H14	112.348	C1	C5	H15	109.730
C1	C5	H16	112.348	C1	C5	H17	112.348
C2	C1	C3	111.489	C2	C1	C4	111.489
C2	C1	C5	111.489	C2	C6	H18	109.730
C2	C6	H19	112.348	C2	C6	H20	112.348
C2	C7	H21	109.730	C2	C7	H22	112.348
C2	C7	H23	112.348	C2	C8	H24	109.730
C2	C8	H25	112.348	C2	C8	H26	112.348
C3	C1	C4	107.380	C3	C1	C5	107.380
C4	C1	C5	107.380	C6	C2	C7	107.380
C6	C2	C8	107.380	C7	C2	C8	107.380
H9	C3	H10	107.101	H9	C3	H11	107.101
H10	C3	H11	107.943	H12	C4	H13	107.101
H12	C4	H14	107.101	H13	C4	H14	107.943
H15	C5	H16	107.101	H15	C5	H17	107.101
H16	C5	H17	107.943	H18	C6	H19	107.101
H18	C6	H20	107.101	H19	C6	H20	107.943
H21	C7	H22	107.101	H21	C7	H23	107.101
H22	C7	H23	107.943	H24	C8	H25	107.101
H24	C8	H26	107.101	H25	C8	H26	107.943

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.096
2	C	0.096
3	C	-0.282
4	C	-0.282
5	C	-0.282
6	C	-0.282
7	C	-0.282
8	C	-0.282
9	H	0.080
10	H	0.085
11	H	0.085
12	H	0.080
13	H	0.085
14	H	0.085
15	H	0.080
16	H	0.085
17	H	0.085
18	H	0.080
19	H	0.085
20	H	0.085
21	H	0.080
22	H	0.085
23	H	0.085
24	H	0.080
25	H	0.085
26	H	0.085

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	-55.351	0.000	0.000
y	0.000	-55.351	0.000
z	0.000	0.000	-55.166

Traceless
	x	y	z
x	-0.092	0.000	0.000
y	0.000	-0.092	0.000
z	0.000	0.000	0.185

Polar
3z²-r²	0.369
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	12.633	0.000	0.000
y	0.000	12.634	0.000
z	0.000	0.000	13.946

<r²> (average value of r²) Å²

<r²>	307.251
(<r²>)^1/2	17.529

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)