CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-315.626696
Energy at 298.15K
HF Energy	-315.626696
Nuclear repulsion energy	433.911670

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3122	3003	0.00
2	A_1g	3059	2943	0.00
3	A_1g	1562	1503	0.00
4	A_1g	1482	1425	0.00
5	A_1g	1296	1247	0.00
6	A_1g	880	846	0.00
7	A_1g	640	616	0.00
8	A_1g	389	374	0.00
9	A_1u	3138	3019	0.00
10	A_1u	1549	1491	0.00
11	A_1u	988	950	0.00
12	A_1u	282	271	0.00
13	A_1u	78i	75i	0.00
14	A_2g	3125	3006	0.00
15	A_2g	1517	1460	0.00
16	A_2g	976	939	0.00
17	A_2g	155	149	0.00
18	A_2u	3118	3000	173.52
19	A_2u	3050	2934	63.40
20	A_2u	1563	1504	30.47
21	A_2u	1460	1405	26.84
22	A_2u	1239	1192	36.89
23	A_2u	800	770	3.57
24	A_2u	492	474	0.24
25	E_g	3140	3020	0.00
25	E_g	3140	3020	0.00
26	E_g	3107	2989	0.00
26	E_g	3107	2989	0.00
27	E_g	3044	2928	0.00
27	E_g	3044	2928	0.00
28	E_g	1567	1508	0.00
28	E_g	1567	1508	0.00
29	E_g	1534	1476	0.00
29	E_g	1534	1476	0.00
30	E_g	1437	1382	0.00
30	E_g	1437	1382	0.00
31	E_g	1287	1238	0.00
31	E_g	1287	1238	0.00
32	E_g	1086	1045	0.00
32	E_g	1086	1045	0.00
33	E_g	938	903	0.00
33	E_g	938	903	0.00
34	E_g	479	461	0.00
34	E_g	479	461	0.00
35	E_g	389	374	0.00
35	E_g	389	374	0.00
36	E_g	234	225	0.00
36	E_g	234	225	0.00
37	E_u	3136	3017	123.84
37	E_u	3136	3017	123.82
38	E_u	3110	2992	4.46
38	E_u	3110	2992	4.47
39	E_u	3046	2931	49.38
39	E_u	3046	2931	49.34
40	E_u	1551	1492	11.75
40	E_u	1551	1492	11.75
41	E_u	1530	1472	1.24
41	E_u	1530	1472	1.24
42	E_u	1448	1393	15.94
42	E_u	1448	1393	15.94
43	E_u	1226	1180	9.21
43	E_u	1226	1180	9.21
44	E_u	1040	1000	0.58
44	E_u	1040	1000	0.58
45	E_u	943	907	1.04
45	E_u	943	907	1.04
46	E_u	393	378	0.15
46	E_u	393	378	0.15
47	E_u	309	297	0.00
47	E_u	309	297	0.00
48	E_u	238	229	0.02
48	E_u	238	229	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54113.7 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 52057.4 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 B3LYP/6-31G

A	B	C
0.07637	0.05433	0.05433

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

Geometric Data calculated at B3LYP/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.800
C2	0.000	0.000	-0.800
C3	0.000	1.445	1.366
C4	-1.252	-0.723	1.366
C5	1.252	-0.723	1.366
C6	0.000	-1.445	-1.366
C7	-1.252	0.723	-1.366
C8	1.252	0.723	-1.366
H9	0.000	1.409	2.463
H10	-0.887	2.008	1.058
H11	0.887	2.008	1.058
H12	-1.220	-0.705	2.463
H13	-1.296	-1.772	1.058
H14	-2.183	-0.236	1.058
H15	1.220	-0.705	2.463
H16	2.183	-0.236	1.058
H17	1.296	-1.772	1.058
H18	0.000	-1.409	-2.463
H19	-0.887	-2.008	-1.058
H20	0.887	-2.008	-1.058
H21	-1.220	0.705	-2.463
H22	-1.296	1.772	-1.058
H23	-2.183	0.236	-1.058
H24	1.220	0.705	-2.463
H25	2.183	0.236	-1.058
H26	1.296	1.772	-1.058

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		1.5991	1.5525	1.5525	1.5525	2.6037	2.6037	2.6037	2.1796	2.2107	2.2107	2.1796	2.2107	2.2107	2.1796	2.2107	2.2107	3.5534	2.8760	2.8760	3.5534	2.8760	2.8760	3.5534	2.8760	2.8760
C2	1.5991		2.6037	2.6037	2.6037	1.5525	1.5525	1.5525	3.5534	2.8760	2.8760	3.5534	2.8760	2.8760	3.5534	2.8760	2.8760	2.1796	2.2107	2.2107	2.1796	2.2107	2.2107	2.1796	2.2107	2.2107
C3	1.5525	2.6037		2.5035	2.5035	3.9777	3.0910	3.0910	1.0970	1.0949	1.0949	2.7043	3.4826	2.7725	2.7043	2.7725	3.4826	4.7756	4.3119	4.3119	4.0861	2.7681	3.4792	4.0861	3.4792	2.7681
C4	1.5525	2.6037	2.5035		2.5035	3.0910	3.0910	3.9777	2.7043	2.7725	3.4826	1.0970	1.0949	1.0949	2.7043	3.4826	2.7725	4.0861	2.7681	3.4792	4.0861	3.4792	2.7681	4.7756	4.3119	4.3119
C5	1.5525	2.6037	2.5035	2.5035		3.0910	3.9777	3.0910	2.7043	3.4826	2.7725	2.7043	2.7725	3.4826	1.0970	1.0949	1.0949	4.0861	3.4792	2.7681	4.7756	4.3119	4.3119	4.0861	2.7681	3.4792
C6	2.6037	1.5525	3.9777	3.0910	3.0910		2.5035	2.5035	4.7756	4.3119	4.3119	4.0861	2.7681	3.4792	4.0861	3.4792	2.7681	1.0970	1.0949	1.0949	2.7043	3.4826	2.7725	2.7043	2.7725	3.4826
C7	2.6037	1.5525	3.0910	3.0910	3.9777	2.5035		2.5035	4.0861	2.7681	3.4792	4.0861	3.4792	2.7681	4.7756	4.3119	4.3119	2.7043	2.7725	3.4826	1.0970	1.0949	1.0949	2.7043	3.4826	2.7725
C8	2.6037	1.5525	3.0910	3.9777	3.0910	2.5035	2.5035		4.0861	3.4792	2.7681	4.7756	4.3119	4.3119	4.0861	2.7681	3.4792	2.7043	3.4826	2.7725	2.7043	2.7725	3.4826	1.0970	1.0949	1.0949
H9	2.1796	3.5534	1.0970	2.7043	2.7043	4.7756	4.0861	4.0861		1.7660	1.7660	2.4405	3.7112	3.0730	2.4405	3.0730	3.7112	5.6743	4.9860	4.9860	5.1227	3.7691	4.3053	5.1227	4.3053	3.7691
H10	2.2107	2.8760	1.0949	2.7725	3.4826	4.3119	2.7681	3.4792	1.7660		1.7743	3.0730	3.8029	2.5915	3.7112	3.8029	4.3657	4.9860	4.5401	4.8745	3.7691	2.1681	3.0494	4.3053	4.1285	3.0494
H11	2.2107	2.8760	1.0949	3.4826	2.7725	4.3119	3.4792	2.7681	1.7660	1.7743		3.7112	4.3657	3.8029	3.0730	2.5915	3.8029	4.9860	4.8745	4.5401	4.3053	3.0494	4.1285	3.7691	3.0494	2.1681
H12	2.1796	3.5534	2.7043	1.0970	2.7043	4.0861	4.0861	4.7756	2.4405	3.0730	3.7112		1.7660	1.7660	2.4405	3.7112	3.0730	5.1227	3.7691	4.3053	5.1227	4.3053	3.7691	5.6743	4.9860	4.9860
H13	2.2107	2.8760	3.4826	1.0949	2.7725	2.7681	3.4792	4.3119	3.7112	3.8029	4.3657	1.7660		1.7743	3.0730	3.8029	2.5915	3.7691	2.1681	3.0494	4.3053	4.1285	3.0494	4.9860	4.5401	4.8745
H14	2.2107	2.8760	2.7725	1.0949	3.4826	3.4792	2.7681	4.3119	3.0730	2.5915	3.8029	1.7660	1.7743		3.7112	4.3657	3.8029	4.3053	3.0494	4.1285	3.7691	3.0494	2.1681	4.9860	4.8745	4.5401
H15	2.1796	3.5534	2.7043	2.7043	1.0970	4.0861	4.7756	4.0861	2.4405	3.7112	3.0730	2.4405	3.0730	3.7112		1.7660	1.7660	5.1227	4.3053	3.7691	5.6743	4.9860	4.9860	5.1227	3.7691	4.3053
H16	2.2107	2.8760	2.7725	3.4826	1.0949	3.4792	4.3119	2.7681	3.0730	3.8029	2.5915	3.7112	3.8029	4.3657	1.7660		1.7743	4.3053	4.1285	3.0494	4.9860	4.5401	4.8745	3.7691	2.1681	3.0494
H17	2.2107	2.8760	3.4826	2.7725	1.0949	2.7681	4.3119	3.4792	3.7112	4.3657	3.8029	3.0730	2.5915	3.8029	1.7660	1.7743		3.7691	3.0494	2.1681	4.9860	4.8745	4.5401	4.3053	3.0494	4.1285
H18	3.5534	2.1796	4.7756	4.0861	4.0861	1.0970	2.7043	2.7043	5.6743	4.9860	4.9860	5.1227	3.7691	4.3053	5.1227	4.3053	3.7691		1.7660	1.7660	2.4405	3.7112	3.0730	2.4405	3.0730	3.7112
H19	2.8760	2.2107	4.3119	2.7681	3.4792	1.0949	2.7725	3.4826	4.9860	4.5401	4.8745	3.7691	2.1681	3.0494	4.3053	4.1285	3.0494	1.7660		1.7743	3.0730	3.8029	2.5915	3.7112	3.8029	4.3657
H20	2.8760	2.2107	4.3119	3.4792	2.7681	1.0949	3.4826	2.7725	4.9860	4.8745	4.5401	4.3053	3.0494	4.1285	3.7691	3.0494	2.1681	1.7660	1.7743		3.7112	4.3657	3.8029	3.0730	2.5915	3.8029
H21	3.5534	2.1796	4.0861	4.0861	4.7756	2.7043	1.0970	2.7043	5.1227	3.7691	4.3053	5.1227	4.3053	3.7691	5.6743	4.9860	4.9860	2.4405	3.0730	3.7112		1.7660	1.7660	2.4405	3.7112	3.0730
H22	2.8760	2.2107	2.7681	3.4792	4.3119	3.4826	1.0949	2.7725	3.7691	2.1681	3.0494	4.3053	4.1285	3.0494	4.9860	4.5401	4.8745	3.7112	3.8029	4.3657	1.7660		1.7743	3.0730	3.8029	2.5915
H23	2.8760	2.2107	3.4792	2.7681	4.3119	2.7725	1.0949	3.4826	4.3053	3.0494	4.1285	3.7691	3.0494	2.1681	4.9860	4.8745	4.5401	3.0730	2.5915	3.8029	1.7660	1.7743		3.7112	4.3657	3.8029
H24	3.5534	2.1796	4.0861	4.7756	4.0861	2.7043	2.7043	1.0970	5.1227	4.3053	3.7691	5.6743	4.9860	4.9860	5.1227	3.7691	4.3053	2.4405	3.7112	3.0730	2.4405	3.0730	3.7112		1.7660	1.7660
H25	2.8760	2.2107	3.4792	4.3119	2.7681	2.7725	3.4826	1.0949	4.3053	4.1285	3.0494	4.9860	4.5401	4.8745	3.7691	2.1681	3.0494	3.0730	3.8029	2.5915	3.7112	3.8029	4.3657	1.7660		1.7743
H26	2.8760	2.2107	2.7681	4.3119	3.4792	3.4826	2.7725	1.0949	3.7691	3.0494	2.1681	4.9860	4.8745	4.5401	4.3053	3.0494	4.1285	3.7112	4.3657	3.8029	3.0730	2.5915	3.8029	1.7660	1.7743

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.402	C1	C2	C7	111.402
C1	C2	C8	111.402	C1	C3	H9	109.501
C1	C3	H10	112.090	C1	C3	H11	112.090
C1	C4	H12	109.501	C1	C4	H13	112.090
C1	C4	H14	112.090	C1	C5	H15	109.501
C1	C5	H16	112.090	C1	C5	H17	112.090
C2	C1	C3	111.402	C2	C1	C4	111.402
C2	C1	C5	111.402	C2	C6	H18	109.501
C2	C6	H19	112.090	C2	C6	H20	112.090
C2	C7	H21	109.501	C2	C7	H22	112.090
C2	C7	H23	112.090	C2	C8	H24	109.501
C2	C8	H25	112.090	C2	C8	H26	112.090
C3	C1	C4	107.473	C3	C1	C5	107.473
C4	C1	C5	107.473	C6	C2	C7	107.473
C6	C2	C8	107.473	C7	C2	C8	107.473
H9	C3	H10	107.350	H9	C3	H11	107.350
H10	C3	H11	108.240	H12	C4	H13	107.350
H12	C4	H14	107.350	H13	C4	H14	108.240
H15	C5	H16	107.350	H15	C5	H17	107.350
H16	C5	H17	108.240	H18	C6	H19	107.350
H18	C6	H20	107.350	H19	C6	H20	108.240
H21	C7	H22	107.350	H21	C7	H23	107.350
H22	C7	H23	108.240	H24	C8	H25	107.350
H24	C8	H26	107.350	H25	C8	H26	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.066
2	C	0.066
3	C	-0.406
4	C	-0.406
5	C	-0.406
6	C	-0.406
7	C	-0.406
8	C	-0.406
9	H	0.124
10	H	0.130
11	H	0.130
12	H	0.124
13	H	0.130
14	H	0.130
15	H	0.124
16	H	0.130
17	H	0.130
18	H	0.124
19	H	0.130
20	H	0.130
21	H	0.124
22	H	0.130
23	H	0.130
24	H	0.124
25	H	0.130
26	H	0.130

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	-55.304	0.000	0.000
y	0.000	-55.304	0.000
z	0.000	0.000	-55.138

Traceless
	x	y	z
x	-0.083	0.000	0.000
y	0.000	-0.083	0.000
z	0.000	0.000	0.166

Polar
3z²-r²	0.332
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	11.981	0.000	0.000
y	0.000	11.981	0.000
z	0.000	0.000	13.189

<r²> (average value of r²) Å²

<r²>	304.153
(<r²>)^1/2	17.440

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

using model chemistry: B3LYP/6-31G

States and conformations

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

using model chemistry: B3LYP/6-31G

States and conformations

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