CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-311G*

	hartrees
Energy at 0K	-315.786739
Energy at 298.15K
HF Energy	-315.786739
Nuclear repulsion energy	436.246569

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 TPSSh/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3093	2980	0.00
2	A_1g	3040	2929	0.00
3	A_1g	1547	1490	0.00
4	A_1g	1455	1401	0.00
5	A_1g	1281	1234	0.00
6	A_1g	881	848	0.00
7	A_1g	635	611	0.00
8	A_1g	374	361	0.00
9	A_1u	3110	2995	0.00
10	A_1u	1531	1475	0.00
11	A_1u	955	920	0.00
12	A_1u	284	274	0.00
13	A_1u	91i	88i	0.00
14	A_2g	3096	2982	0.00
15	A_2g	1495	1440	0.00
16	A_2g	942	907	0.00
17	A_2g	148	143	0.00
18	A_2u	3091	2977	208.84
19	A_2u	3032	2920	73.16
20	A_2u	1547	1490	26.57
21	A_2u	1431	1378	25.89
22	A_2u	1210	1165	23.71
23	A_2u	797	767	2.75
24	A_2u	462	445	0.01
25	E_g	3111	2996	0.00
25	E_g	3111	2996	0.00
26	E_g	3081	2968	0.00
26	E_g	3081	2968	0.00
27	E_g	3026	2915	0.00
27	E_g	3026	2915	0.00
28	E_g	1551	1494	0.00
28	E_g	1551	1494	0.00
29	E_g	1513	1458	0.00
29	E_g	1513	1458	0.00
30	E_g	1405	1353	0.00
30	E_g	1405	1353	0.00
31	E_g	1268	1222	0.00
31	E_g	1268	1222	0.00
32	E_g	1064	1025	0.00
32	E_g	1064	1025	0.00
33	E_g	925	890	0.00
33	E_g	925	890	0.00
34	E_g	454	437	0.00
34	E_g	454	437	0.00
35	E_g	382	368	0.00
35	E_g	382	368	0.00
36	E_g	222	214	0.00
36	E_g	222	214	0.00
37	E_u	3107	2993	153.81
37	E_u	3107	2993	153.76
38	E_u	3085	2971	4.34
38	E_u	3085	2971	4.35
39	E_u	3028	2917	56.27
39	E_u	3028	2917	56.23
40	E_u	1531	1475	12.22
40	E_u	1531	1475	12.22
41	E_u	1510	1454	0.79
41	E_u	1510	1454	0.79
42	E_u	1416	1364	11.40
42	E_u	1416	1364	11.41
43	E_u	1208	1164	4.37
43	E_u	1208	1164	4.36
44	E_u	1012	975	0.36
44	E_u	1012	975	0.36
45	E_u	934	900	0.73
45	E_u	934	899	0.74
46	E_u	367	353	0.00
46	E_u	367	353	0.00
47	E_u	299	288	0.00
47	E_u	299	288	0.00
48	E_u	234	225	0.02
48	E_u	234	225	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53405.7 cm^-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 51440.4 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 TPSSh/6-311G*

A	B	C
0.07731	0.05497	0.05497

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

Geometric Data calculated at TPSSh/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.436	1.358
C4	-1.243	-0.718	1.358
C5	1.243	-0.718	1.358
C6	0.000	-1.436	-1.358
C7	-1.243	0.718	-1.358
C8	1.243	0.718	-1.358
H9	0.000	1.398	2.452
H10	-0.886	2.000	1.054
H11	0.886	2.000	1.054
H12	-1.211	-0.699	2.452
H13	-1.289	-1.767	1.054
H14	-2.175	-0.233	1.054
H15	1.211	-0.699	2.452
H16	2.175	-0.233	1.054
H17	1.289	-1.767	1.054
H18	0.000	-1.398	-2.452
H19	-0.886	-2.000	-1.054
H20	0.886	-2.000	-1.054
H21	-1.211	0.699	-2.452
H22	-1.289	1.767	-1.054
H23	-2.175	0.233	-1.054
H24	1.211	0.699	-2.452
H25	2.175	0.233	-1.054
H26	1.289	1.767	-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		1.5841	1.5430	1.5430	1.5430	2.5852	2.5852	2.5852	2.1704	2.2031	2.2031	2.1704	2.2031	2.2031	2.1704	2.2031	2.2031	3.5328	2.8623	2.8623	3.5328	2.8623	2.8623	3.5328	2.8623	2.8623
C2	1.5841		2.5852	2.5852	2.5852	1.5430	1.5430	1.5430	3.5328	2.8623	2.8623	3.5328	2.8623	2.8623	3.5328	2.8623	2.8623	2.1704	2.2031	2.2031	2.1704	2.2031	2.2031	2.1704	2.2031	2.2031
C3	1.5430	2.5852		2.4864	2.4864	3.9520	3.0718	3.0718	1.0951	1.0934	1.0934	2.6869	3.4658	2.7582	2.6869	2.7582	3.4658	4.7483	4.2902	4.2902	4.0653	2.7549	3.4632	4.0653	3.4632	2.7549
C4	1.5430	2.5852	2.4864		2.4864	3.0718	3.0718	3.9520	2.6869	2.7582	3.4658	1.0951	1.0934	1.0934	2.6869	3.4658	2.7582	4.0653	2.7549	3.4632	4.0653	3.4632	2.7549	4.7483	4.2902	4.2902
C5	1.5430	2.5852	2.4864	2.4864		3.0718	3.9520	3.0718	2.6869	3.4658	2.7582	2.6869	2.7582	3.4658	1.0951	1.0934	1.0934	4.0653	3.4632	2.7549	4.7483	4.2902	4.2902	4.0653	2.7549	3.4632
C6	2.5852	1.5430	3.9520	3.0718	3.0718		2.4864	2.4864	4.7483	4.2902	4.2902	4.0653	2.7549	3.4632	4.0653	3.4632	2.7549	1.0951	1.0934	1.0934	2.6869	3.4658	2.7582	2.6869	2.7582	3.4658
C7	2.5852	1.5430	3.0718	3.0718	3.9520	2.4864		2.4864	4.0653	2.7549	3.4632	4.0653	3.4632	2.7549	4.7483	4.2902	4.2902	2.6869	2.7582	3.4658	1.0951	1.0934	1.0934	2.6869	3.4658	2.7582
C8	2.5852	1.5430	3.0718	3.9520	3.0718	2.4864	2.4864		4.0653	3.4632	2.7549	4.7483	4.2902	4.2902	4.0653	2.7549	3.4632	2.6869	3.4658	2.7582	2.6869	2.7582	3.4658	1.0951	1.0934	1.0934
H9	2.1704	3.5328	1.0951	2.6869	2.6869	4.7483	4.0653	4.0653		1.7614	1.7614	2.4213	3.6926	3.0573	2.4213	3.0573	3.6926	5.6457	4.9625	4.9625	5.1001	3.7541	4.2874	5.1001	4.2874	3.7541
H10	2.2031	2.8623	1.0934	2.7582	3.4658	4.2902	2.7549	3.4632	1.7614		1.7712	3.0573	3.7889	2.5789	3.6926	3.7889	4.3501	4.9625	4.5218	4.8563	3.7541	2.1589	3.0378	4.2874	4.1150	3.0378
H11	2.2031	2.8623	1.0934	3.4658	2.7582	4.2902	3.4632	2.7549	1.7614	1.7712		3.6926	4.3501	3.7889	3.0573	2.5789	3.7889	4.9625	4.8563	4.5218	4.2874	3.0378	4.1150	3.7541	3.0378	2.1589
H12	2.1704	3.5328	2.6869	1.0951	2.6869	4.0653	4.0653	4.7483	2.4213	3.0573	3.6926		1.7614	1.7614	2.4213	3.6926	3.0573	5.1001	3.7541	4.2874	5.1001	4.2874	3.7541	5.6457	4.9625	4.9625
H13	2.2031	2.8623	3.4658	1.0934	2.7582	2.7549	3.4632	4.2902	3.6926	3.7889	4.3501	1.7614		1.7712	3.0573	3.7889	2.5789	3.7541	2.1589	3.0378	4.2874	4.1150	3.0378	4.9625	4.5218	4.8564
H14	2.2031	2.8623	2.7582	1.0934	3.4658	3.4632	2.7549	4.2902	3.0573	2.5789	3.7889	1.7614	1.7712		3.6926	4.3501	3.7889	4.2874	3.0378	4.1150	3.7541	3.0378	2.1589	4.9625	4.8563	4.5218
H15	2.1704	3.5328	2.6869	2.6869	1.0951	4.0653	4.7483	4.0653	2.4213	3.6926	3.0573	2.4213	3.0573	3.6926		1.7614	1.7614	5.1001	4.2874	3.7541	5.6457	4.9625	4.9625	5.1001	3.7541	4.2874
H16	2.2031	2.8623	2.7582	3.4658	1.0934	3.4632	4.2902	2.7549	3.0573	3.7889	2.5789	3.6926	3.7889	4.3501	1.7614		1.7712	4.2874	4.1150	3.0378	4.9625	4.5218	4.8563	3.7541	2.1589	3.0378
H17	2.2031	2.8623	3.4658	2.7582	1.0934	2.7549	4.2902	3.4632	3.6926	4.3501	3.7889	3.0573	2.5789	3.7889	1.7614	1.7712		3.7541	3.0378	2.1589	4.9625	4.8564	4.5218	4.2874	3.0378	4.1150
H18	3.5328	2.1704	4.7483	4.0653	4.0653	1.0951	2.6869	2.6869	5.6457	4.9625	4.9625	5.1001	3.7541	4.2874	5.1001	4.2874	3.7541		1.7614	1.7614	2.4213	3.6926	3.0573	2.4213	3.0573	3.6926
H19	2.8623	2.2031	4.2902	2.7549	3.4632	1.0934	2.7582	3.4658	4.9625	4.5218	4.8563	3.7541	2.1589	3.0378	4.2874	4.1150	3.0378	1.7614		1.7712	3.0573	3.7889	2.5789	3.6926	3.7889	4.3501
H20	2.8623	2.2031	4.2902	3.4632	2.7549	1.0934	3.4658	2.7582	4.9625	4.8563	4.5218	4.2874	3.0378	4.1150	3.7541	3.0378	2.1589	1.7614	1.7712		3.6926	4.3501	3.7889	3.0573	2.5789	3.7889
H21	3.5328	2.1704	4.0653	4.0653	4.7483	2.6869	1.0951	2.6869	5.1001	3.7541	4.2874	5.1001	4.2874	3.7541	5.6457	4.9625	4.9625	2.4213	3.0573	3.6926		1.7614	1.7614	2.4213	3.6926	3.0573
H22	2.8623	2.2031	2.7549	3.4632	4.2902	3.4658	1.0934	2.7582	3.7541	2.1589	3.0378	4.2874	4.1150	3.0378	4.9625	4.5218	4.8564	3.6926	3.7889	4.3501	1.7614		1.7712	3.0573	3.7889	2.5789
H23	2.8623	2.2031	3.4632	2.7549	4.2902	2.7582	1.0934	3.4658	4.2874	3.0378	4.1150	3.7541	3.0378	2.1589	4.9625	4.8563	4.5218	3.0573	2.5789	3.7889	1.7614	1.7712		3.6926	4.3501	3.7889
H24	3.5328	2.1704	4.0653	4.7483	4.0653	2.6869	2.6869	1.0951	5.1001	4.2874	3.7541	5.6457	4.9625	4.9625	5.1001	3.7541	4.2874	2.4213	3.6926	3.0573	2.4213	3.0573	3.6926		1.7614	1.7614
H25	2.8623	2.2031	3.4632	4.2902	2.7549	2.7582	3.4658	1.0934	4.2874	4.1150	3.0378	4.9625	4.5218	4.8563	3.7541	2.1589	3.0378	3.0573	3.7889	2.5789	3.6926	3.7889	4.3501	1.7614		1.7712
H26	2.8623	2.2031	2.7549	4.2902	3.4632	3.4658	2.7582	1.0934	3.7541	3.0378	2.1589	4.9625	4.8564	4.5218	4.2874	3.0378	4.1150	3.6926	4.3501	3.7889	3.0573	2.5789	3.7889	1.7614	1.7712

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.512	C1	C2	C7	111.512
C1	C2	C8	111.512	C1	C3	H9	109.544
C1	C3	H10	112.244	C1	C3	H11	112.244
C1	C4	H12	109.544	C1	C4	H13	112.244
C1	C4	H14	112.244	C1	C5	H15	109.544
C1	C5	H16	112.244	C1	C5	H17	112.244
C2	C1	C3	111.512	C2	C1	C4	111.512
C2	C1	C5	111.512	C2	C6	H18	109.544
C2	C6	H19	112.244	C2	C6	H20	112.244
C2	C7	H21	109.544	C2	C7	H22	112.244
C2	C7	H23	112.244	C2	C8	H24	109.544
C2	C8	H25	112.244	C2	C8	H26	112.244
C3	C1	C4	107.355	C3	C1	C5	107.355
C4	C1	C5	107.355	C6	C2	C7	107.355
C6	C2	C8	107.355	C7	C2	C8	107.355
H9	C3	H10	107.190	H9	C3	H11	107.190
H10	C3	H11	108.179	H12	C4	H13	107.190
H12	C4	H14	107.190	H13	C4	H14	108.179
H15	C5	H16	107.190	H15	C5	H17	107.190
H16	C5	H17	108.179	H18	C6	H19	107.190
H18	C6	H20	107.190	H19	C6	H20	108.179
H21	C7	H22	107.190	H21	C7	H23	107.190
H22	C7	H23	108.179	H24	C8	H25	107.190
H24	C8	H26	107.190	H25	C8	H26	108.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.074
2	C	-0.074
3	C	-0.602
4	C	-0.602
5	C	-0.602
6	C	-0.602
7	C	-0.602
8	C	-0.602
9	H	0.205
10	H	0.211
11	H	0.211
12	H	0.205
13	H	0.211
14	H	0.211
15	H	0.205
16	H	0.211
17	H	0.211
18	H	0.205
19	H	0.211
20	H	0.211
21	H	0.205
22	H	0.211
23	H	0.211
24	H	0.205
25	H	0.211
26	H	0.211

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

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

	x	y	z
x	13.236	0.000	0.000
y	0.000	13.236	0.000
z	0.000	0.000	14.382

<r²> (average value of r²) Å²

<r²>	301.502
(<r²>)^1/2	17.364

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

using model chemistry: TPSSh/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: TPSSh/6-311G*

States and conformations

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