CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	D3D	¹A₁
1	2	yes	D3	¹A₁

Conformer 1 (D3D)

Jump to S1C2

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-315.348714
Energy at 298.15K
HF Energy	-315.348714
Nuclear repulsion energy	435.757143

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3039	3002	0.00
2	A_1g	2981	2945	0.00
3	A_1g	1468	1450	0.00
4	A_1g	1383	1366	0.00
5	A_1g	1226	1211	0.00
6	A_1g	854	843	0.00
7	A_1g	627	620	0.00
8	A_1g	375	371	0.00
9	A_1u	3055	3018	0.00
10	A_1u	1450	1432	0.00
11	A_1u	919	908	0.00
12	A_1u	277	273	0.00
13	A_1u	79i	78i	0.00
14	A_2g	3046	3009	0.00
15	A_2g	1413	1396	0.00
16	A_2g	909	898	0.00
17	A_2g	146	144	0.00
18	A_2u	3038	3001	126.56
19	A_2u	2974	2938	58.87
20	A_2u	1466	1448	27.43
21	A_2u	1361	1344	33.22
22	A_2u	1164	1150	25.18
23	A_2u	784	774	3.57
24	A_2u	463	457	0.07
25	E_g	3056	3019	0.00
25	E_g	3056	3019	0.00
26	E_g	3030	2993	0.00
26	E_g	3030	2993	0.00
27	E_g	2969	2933	0.00
27	E_g	2969	2933	0.00
28	E_g	1470	1452	0.00
28	E_g	1470	1452	0.00
29	E_g	1433	1416	0.00
29	E_g	1433	1416	0.00
30	E_g	1335	1319	0.00
30	E_g	1335	1319	0.00
31	E_g	1226	1211	0.00
31	E_g	1226	1211	0.00
32	E_g	1020	1008	0.00
32	E_g	1020	1008	0.00
33	E_g	898	887	0.00
33	E_g	898	887	0.00
34	E_g	451	446	0.00
34	E_g	451	446	0.00
35	E_g	376	371	0.00
35	E_g	376	371	0.00
36	E_g	219	216	0.00
36	E_g	219	216	0.00
37	E_u	3054	3017	93.40
37	E_u	3054	3017	93.41
38	E_u	3033	2996	6.89
38	E_u	3033	2996	6.90
39	E_u	2971	2935	47.97
39	E_u	2971	2935	47.96
40	E_u	1451	1433	10.80
40	E_u	1451	1433	10.81
41	E_u	1430	1412	1.09
41	E_u	1430	1412	1.09
42	E_u	1345	1329	16.80
42	E_u	1345	1329	16.80
43	E_u	1166	1152	5.56
43	E_u	1166	1152	5.56
44	E_u	973	962	0.34
44	E_u	973	962	0.34
45	E_u	909	898	1.25
45	E_u	909	898	1.25
46	E_u	370	366	0.08
46	E_u	370	366	0.08
47	E_u	300	296	0.01
47	E_u	300	296	0.01
48	E_u	224	221	0.04
48	E_u	224	221	0.04

Unscaled Zero Point Vibrational Energy (zpe) 51877.0 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 51249.3 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 PBEPBE/Def2TZVPP

A	B	C
0.07722	0.05489	0.05489

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

Geometric Data calculated at PBEPBE/Def2TZVPP

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	1.431	1.384
C4	-1.239	-0.716	1.384
C5	1.239	-0.716	1.384
C6	0.000	-1.431	-1.384
C7	-1.239	0.716	-1.384
C8	1.239	0.716	-1.384
H9	0.000	1.380	2.484
H10	-0.890	2.004	1.089
H11	0.890	2.004	1.089
H12	-1.195	-0.690	2.484
H13	-1.290	-1.773	1.089
H14	-2.180	-0.231	1.089
H15	1.195	-0.690	2.484
H16	2.180	-0.231	1.089
H17	1.290	-1.773	1.089
H18	0.000	-1.380	-2.484
H19	-0.890	-2.004	-1.089
H20	0.890	-2.004	-1.089
H21	-1.195	0.690	-2.484
H22	-1.290	1.773	-1.089
H23	-2.180	0.231	-1.089
H24	1.195	0.690	-2.484
H25	2.180	0.231	-1.089
H26	1.290	1.773	-1.089

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		1.6005	1.5456	1.5456	1.5456	2.6114	2.6114	2.6114	2.1768	2.2114	2.2114	2.1768	2.2114	2.2114	2.1768	2.2114	2.2114	3.5621	2.8944	2.8944	3.5621	2.8944	2.8944	3.5621	2.8944	2.8944
C2	1.6005		2.6114	2.6114	2.6114	1.5456	1.5456	1.5456	3.5621	2.8944	2.8944	3.5621	2.8944	2.8944	3.5621	2.8944	2.8944	2.1768	2.2114	2.2114	2.1768	2.2114	2.2114	2.1768	2.2114	2.2114
C3	1.5456	2.6114		2.4787	2.4787	3.9818	3.1162	3.1162	1.1007	1.0985	1.0985	2.6715	3.4662	2.7574	2.6715	2.7574	3.4662	4.7814	4.3252	4.3252	4.1154	2.8106	3.5088	4.1154	3.5088	2.8106
C4	1.5456	2.6114	2.4787		2.4787	3.1162	3.1162	3.9818	2.6715	2.7574	3.4662	1.1007	1.0985	1.0985	2.6715	3.4662	2.7574	4.1154	2.8106	3.5088	4.1154	3.5088	2.8106	4.7814	4.3252	4.3252
C5	1.5456	2.6114	2.4787	2.4787		3.1162	3.9818	3.1162	2.6715	3.4662	2.7574	2.6715	2.7574	3.4662	1.1007	1.0985	1.0985	4.1154	3.5088	2.8106	4.7814	4.3252	4.3252	4.1154	2.8106	3.5088
C6	2.6114	1.5456	3.9818	3.1162	3.1162		2.4787	2.4787	4.7814	4.3252	4.3252	4.1154	2.8106	3.5088	4.1154	3.5088	2.8106	1.1007	1.0985	1.0985	2.6715	3.4662	2.7574	2.6715	2.7574	3.4662
C7	2.6114	1.5456	3.1162	3.1162	3.9818	2.4787		2.4787	4.1154	2.8106	3.5088	4.1154	3.5088	2.8106	4.7814	4.3252	4.3252	2.6715	2.7574	3.4662	1.1007	1.0985	1.0985	2.6715	3.4662	2.7574
C8	2.6114	1.5456	3.1162	3.9818	3.1162	2.4787	2.4787		4.1154	3.5088	2.8106	4.7814	4.3252	4.3252	4.1154	2.8106	3.5088	2.6715	3.4662	2.7574	2.6715	2.7574	3.4662	1.1007	1.0985	1.0985
H9	2.1768	3.5621	1.1007	2.6715	2.6715	4.7814	4.1154	4.1154		1.7677	1.7677	2.3905	3.6808	3.0485	2.3905	3.0485	3.6808	5.6827	5.0009	5.0009	5.1554	3.8191	4.3405	5.1554	4.3405	3.8191
H10	2.2114	2.8944	1.0985	2.7574	3.4662	4.3252	2.8106	3.5088	1.7677		1.7799	3.0485	3.7974	2.5805	3.6808	3.7974	4.3604	5.0009	4.5614	4.8964	3.8191	2.2273	3.0910	4.3405	4.1612	3.0910
H11	2.2114	2.8944	1.0985	3.4662	2.7574	4.3252	3.5088	2.8106	1.7677	1.7799		3.6808	4.3604	3.7974	3.0485	2.5805	3.7974	5.0009	4.8964	4.5614	4.3405	3.0910	4.1612	3.8191	3.0910	2.2273
H12	2.1768	3.5621	2.6715	1.1007	2.6715	4.1154	4.1154	4.7814	2.3905	3.0485	3.6808		1.7677	1.7677	2.3905	3.6808	3.0485	5.1554	3.8191	4.3405	5.1554	4.3405	3.8191	5.6827	5.0009	5.0009
H13	2.2114	2.8944	3.4662	1.0985	2.7574	2.8106	3.5088	4.3252	3.6808	3.7974	4.3604	1.7677		1.7799	3.0485	3.7974	2.5805	3.8191	2.2273	3.0910	4.3405	4.1612	3.0910	5.0009	4.5614	4.8964
H14	2.2114	2.8944	2.7574	1.0985	3.4662	3.5088	2.8106	4.3252	3.0485	2.5805	3.7974	1.7677	1.7799		3.6808	4.3604	3.7974	4.3405	3.0910	4.1612	3.8191	3.0910	2.2273	5.0009	4.8964	4.5614
H15	2.1768	3.5621	2.6715	2.6715	1.1007	4.1154	4.7814	4.1154	2.3905	3.6808	3.0485	2.3905	3.0485	3.6808		1.7677	1.7677	5.1554	4.3405	3.8191	5.6827	5.0009	5.0009	5.1554	3.8191	4.3405
H16	2.2114	2.8944	2.7574	3.4662	1.0985	3.5088	4.3252	2.8106	3.0485	3.7974	2.5805	3.6808	3.7974	4.3604	1.7677		1.7799	4.3405	4.1612	3.0910	5.0009	4.5614	4.8964	3.8191	2.2273	3.0910
H17	2.2114	2.8944	3.4662	2.7574	1.0985	2.8106	4.3252	3.5088	3.6808	4.3604	3.7974	3.0485	2.5805	3.7974	1.7677	1.7799		3.8191	3.0910	2.2273	5.0009	4.8964	4.5614	4.3405	3.0910	4.1612
H18	3.5621	2.1768	4.7814	4.1154	4.1154	1.1007	2.6715	2.6715	5.6827	5.0009	5.0009	5.1554	3.8191	4.3405	5.1554	4.3405	3.8191		1.7677	1.7677	2.3905	3.6808	3.0485	2.3905	3.0485	3.6808
H19	2.8944	2.2114	4.3252	2.8106	3.5088	1.0985	2.7574	3.4662	5.0009	4.5614	4.8964	3.8191	2.2273	3.0910	4.3405	4.1612	3.0910	1.7677		1.7799	3.0485	3.7974	2.5805	3.6808	3.7974	4.3604
H20	2.8944	2.2114	4.3252	3.5088	2.8106	1.0985	3.4662	2.7574	5.0009	4.8964	4.5614	4.3405	3.0910	4.1612	3.8191	3.0910	2.2273	1.7677	1.7799		3.6808	4.3604	3.7974	3.0485	2.5805	3.7974
H21	3.5621	2.1768	4.1154	4.1154	4.7814	2.6715	1.1007	2.6715	5.1554	3.8191	4.3405	5.1554	4.3405	3.8191	5.6827	5.0009	5.0009	2.3905	3.0485	3.6808		1.7677	1.7677	2.3905	3.6808	3.0485
H22	2.8944	2.2114	2.8106	3.5088	4.3252	3.4662	1.0985	2.7574	3.8191	2.2273	3.0910	4.3405	4.1612	3.0910	5.0009	4.5614	4.8964	3.6808	3.7974	4.3604	1.7677		1.7799	3.0485	3.7974	2.5805
H23	2.8944	2.2114	3.5088	2.8106	4.3252	2.7574	1.0985	3.4662	4.3405	3.0910	4.1612	3.8191	3.0910	2.2273	5.0009	4.8964	4.5614	3.0485	2.5805	3.7974	1.7677	1.7799		3.6808	4.3604	3.7974
H24	3.5621	2.1768	4.1154	4.7814	4.1154	2.6715	2.6715	1.1007	5.1554	4.3405	3.8191	5.6827	5.0009	5.0009	5.1554	3.8191	4.3405	2.3905	3.6808	3.0485	2.3905	3.0485	3.6808		1.7677	1.7677
H25	2.8944	2.2114	3.5088	4.3252	2.8106	2.7574	3.4662	1.0985	4.3405	4.1612	3.0910	5.0009	4.5614	4.8964	3.8191	2.2273	3.0910	3.0485	3.7974	2.5805	3.6808	3.7974	4.3604	1.7677		1.7799
H26	2.8944	2.2114	2.8106	4.3252	3.5088	3.4662	2.7574	1.0985	3.8191	3.0910	2.2273	5.0009	4.8964	4.5614	4.3405	3.0910	4.1612	3.6808	4.3604	3.7974	3.0485	2.5805	3.7974	1.7677	1.7799

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.194	C1	C2	C7	112.194
C1	C2	C8	112.194	C1	C3	H9	109.543
C1	C3	H10	112.416	C1	C3	H11	112.416
C1	C4	H12	109.543	C1	C4	H13	112.416
C1	C4	H14	112.416	C1	C5	H15	109.543
C1	C5	H16	112.416	C1	C5	H17	112.416
C2	C1	C3	112.194	C2	C1	C4	112.194
C2	C1	C5	112.194	C2	C6	H18	109.543
C2	C6	H19	112.416	C2	C6	H20	112.416
C2	C7	H21	109.543	C2	C7	H22	112.416
C2	C7	H23	112.416	C2	C8	H24	109.543
C2	C8	H25	112.416	C2	C8	H26	112.416
C3	C1	C4	106.617	C3	C1	C5	106.617
C4	C1	C5	106.617	C6	C2	C7	106.617
C6	C2	C8	106.617	C7	C2	C8	106.617
H9	C3	H10	106.981	H9	C3	H11	106.981
H10	C3	H11	108.219	H12	C4	H13	106.981
H12	C4	H14	106.981	H13	C4	H14	108.219
H15	C5	H16	106.981	H15	C5	H17	106.981
H16	C5	H17	108.219	H18	C6	H19	106.981
H18	C6	H20	106.981	H19	C6	H20	108.219
H21	C7	H22	106.981	H21	C7	H23	106.981
H22	C7	H23	108.219	H24	C8	H25	106.981
H24	C8	H26	106.981	H25	C8	H26	108.219

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.285
2	C	0.285
3	C	-0.314
4	C	-0.314
5	C	-0.314
6	C	-0.314
7	C	-0.314
8	C	-0.314
9	H	0.070
10	H	0.075
11	H	0.075
12	H	0.070
13	H	0.075
14	H	0.075
15	H	0.070
16	H	0.075
17	H	0.075
18	H	0.070
19	H	0.075
20	H	0.075
21	H	0.070
22	H	0.075
23	H	0.075
24	H	0.070
25	H	0.075
26	H	0.075

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	-56.481	0.000	0.000
y	0.000	-56.481	0.000
z	0.000	0.000	-56.099

Traceless
	x	y	z
x	-0.191	0.000	0.000
y	0.000	-0.191	0.000
z	0.000	0.000	0.382

Polar
3z²-r²	0.763
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	14.680	0.000	0.000
y	0.000	14.680	0.000
z	0.000	0.000	15.887

<r²> (average value of r²) Å²

<r²>	302.312
(<r²>)^1/2	17.387

Conformer 2 (D3)

Jump to S1C1

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-315.348856
Energy at 298.15K	-315.368173
HF Energy	-315.348856
Nuclear repulsion energy	436.149623

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3012	0.21
2	A	3047	3010	9.23
3	A	3044	3007	83.08
4	A	3035	2998	0.06
5	A	3029	2992	2.55
6	A	3026	2989	0.01
7	A	2975	2939	0.06
8	A	2966	2930	47.17
9	A	2963	2927	5.12
10	A	1472	1454	0.00
11	A	1462	1444	2.40
12	A	1449	1431	8.56
13	A	1438	1421	0.01
14	A	1437	1419	0.25
15	A	1432	1415	0.26
16	A	1382	1366	0.00
17	A	1348	1332	15.44
18	A	1337	1321	2.85
19	A	1225	1210	0.01
20	A	1220	1205	0.01
21	A	1167	1152	6.11
22	A	1022	1009	0.00
23	A	975	963	0.19
24	A	928	917	0.00
25	A	912	901	1.17
26	A	902	891	0.01
27	A	848	838	0.00
28	A	626	619	0.00
29	A	454	448	0.01
30	A	373	368	0.01
31	A	366	361	0.00
32	A	348	344	0.01
33	A	292	289	0.00
34	A	261	258	0.03
35	A	251	248	0.01
36	A	233	230	0.01
37	A	85	84	0.00
38	B	3048	3011	27.23
39	B	3044	3007	62.78
40	B	3038	3001	2.32
41	B	3033	2997	148.59
42	B	3029	2992	2.16
43	B	3026	2989	0.86
44	B	2967	2931	39.59
45	B	2966	2930	49.07
46	B	2964	2928	4.19
47	B	1467	1449	21.74
48	B	1465	1447	1.93
49	B	1450	1433	9.52
50	B	1437	1420	0.28
51	B	1430	1412	0.55
52	B	1419	1401	1.44
53	B	1362	1345	30.52
54	B	1347	1331	15.40
55	B	1337	1321	2.78
56	B	1226	1211	0.00
57	B	1167	1153	6.10
58	B	1163	1149	21.72
59	B	1024	1011	0.00
60	B	974	963	0.18
61	B	915	904	0.21
62	B	912	901	0.93
63	B	904	894	0.01
64	B	781	771	3.11
65	B	459	453	0.07
66	B	455	449	0.01
67	B	372	368	0.01
68	B	359	354	0.01
69	B	295	291	0.01
70	B	266	263	0.03
71	B	229	226	0.03
72	B	194	191	0.05

Unscaled Zero Point Vibrational Energy (zpe) 51948.3 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 51319.7 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 PBEPBE/Def2TZVPP

A	B	C
0.07709	0.05514	0.05513

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.178	0.783	0.001
C2	-0.178	-0.783	0.001
C3	-1.084	1.669	-0.096
C4	0.924	1.214	1.283
C5	1.084	1.173	-1.188
C6	1.084	-1.669	-0.096
C7	-0.924	-1.214	1.283
C8	-1.084	-1.173	-1.188
H9	-0.799	2.729	-0.029
H10	-1.611	1.539	-1.049
H11	-1.797	1.477	0.716
H12	1.207	2.274	1.210
H13	0.304	1.110	2.183
H14	1.851	0.646	1.442
H15	1.248	2.261	-1.188
H16	2.072	0.700	-1.131
H17	0.639	0.917	-2.159
H18	0.799	-2.729	-0.029
H19	1.611	-1.539	-1.049
H20	1.797	-1.477	0.716
H21	-1.207	-2.274	1.210
H22	-0.304	-1.110	2.183
H23	-1.851	-0.646	1.442
H24	-1.248	-2.261	-1.188
H25	-2.072	-0.700	-1.131
H26	-0.639	-0.917	-2.159

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		1.6067	1.5444	1.5442	1.5447	2.6157	2.6164	2.6142	2.1777	2.2084	2.2122	2.1774	2.2091	2.2116	2.1777	2.2084	2.2128	3.5673	2.9245	2.8705	3.5676	2.9283	2.8697	3.5661	2.9235	2.8681
C2	1.6067		2.6157	2.6164	2.6142	1.5444	1.5442	1.5447	3.5673	2.9245	2.8705	3.5676	2.9283	2.8697	3.5661	2.9235	2.8681	2.1777	2.2084	2.2122	2.1774	2.2091	2.2116	2.1777	2.2084	2.2128
C3	1.5444	2.6157		2.4778	2.4771	3.9793	3.1989	3.0445	1.1003	1.0975	1.0977	2.7047	2.7254	3.4669	2.6424	3.4599	2.7911	4.7844	4.2969	4.3418	4.1554	3.6767	2.8828	4.0819	2.7677	3.3378
C4	1.5442	2.6164	2.4778		2.4764	3.1989	3.0509	3.9791	2.6434	3.4604	2.7924	1.1003	1.0975	1.0979	2.7030	2.7222	3.4663	4.1573	3.6729	2.8844	4.0881	2.7780	3.3445	4.7851	4.2976	4.3394
C5	1.5447	2.6142	2.4771	2.4764		3.0445	3.9791	3.1940	2.7035	2.7231	3.4666	2.6414	3.4600	2.7894	1.1003	1.0974	1.0980	4.0809	2.7669	3.3400	4.7833	4.3010	4.3400	4.1511	3.6703	2.8775
C6	2.6157	1.5444	3.9793	3.1989	3.0445		2.4778	2.4771	4.7844	4.2969	4.3418	4.1554	3.6767	2.8828	4.0819	2.7677	3.3378	1.1003	1.0975	1.0977	2.7047	2.7254	3.4669	2.6424	3.4599	2.7911
C7	2.6164	1.5442	3.1989	3.0509	3.9791	2.4778		2.4764	4.1573	3.6729	2.8844	4.0881	2.7780	3.3445	4.7851	4.2976	4.3394	2.6434	3.4604	2.7924	1.1003	1.0975	1.0979	2.7030	2.7222	3.4663
C8	2.6142	1.5447	3.0445	3.9791	3.1940	2.4771	2.4764		4.0809	2.7669	3.3400	4.7833	4.3010	4.3400	4.1511	3.6703	2.8775	2.7035	2.7231	3.4666	2.6414	3.4600	2.7894	1.1003	1.0974	1.0980
H9	2.1777	3.5673	1.1003	2.6434	2.7035	4.7844	4.1573	4.0809		1.7655	1.7668	2.4005	2.9545	3.6772	2.3986	3.6846	3.1447	5.6877	5.0072	4.9984	5.1710	4.4582	3.8293	5.1428	3.8206	4.2260
H10	2.2084	2.9245	1.0975	3.4604	2.7231	4.2969	3.6729	2.7669	1.7655		1.7763	3.6855	3.7812	4.3575	2.9525	3.7787	2.5851	5.0072	4.4568	4.8816	4.4512	4.3786	3.3225	3.8202	2.2878	2.8654
H11	2.2122	2.8705	1.0977	2.7924	3.4666	4.3418	2.8844	3.3400	1.7668	1.7763		3.1469	2.5885	3.8111	3.6764	4.3577	3.8099	4.9984	4.8816	4.6521	3.8292	3.3272	2.2440	4.2303	2.8680	3.9161
H12	2.1774	3.5676	2.7047	1.1003	2.6414	4.1554	4.0881	4.7833	2.4005	3.6855	3.1469		1.7654	1.7663	2.3978	2.9511	3.6758	5.1710	4.4512	3.8292	5.1494	3.8319	4.2346	5.6873	5.0078	4.9940
H13	2.2091	2.9283	2.7254	1.0975	3.4600	3.6767	2.7780	4.3010	2.9545	3.7812	2.5885	1.7654		1.7766	3.6844	3.7783	4.3585	4.4582	4.3786	3.3272	3.8319	2.3018	2.8770	5.0132	4.4614	4.8833
H14	2.2116	2.8697	3.4669	1.0979	2.7894	2.8828	3.3445	4.3400	3.6772	4.3575	3.8111	1.7663	1.7766		3.1438	2.5830	3.8085	3.8293	3.3225	2.2440	4.2346	2.8770	3.9208	4.9970	4.8808	4.6484
H15	2.1777	3.5661	2.6424	2.7030	1.1003	4.0819	4.7851	4.1511	2.3986	2.9525	3.6764	2.3978	3.6844	3.1438		1.7660	1.7664	5.1428	3.8202	4.2303	5.6873	5.0132	4.9970	5.1655	4.4494	3.8219
H16	2.2084	2.9235	3.4599	2.7222	1.0974	2.7677	4.2976	3.6703	3.6846	3.7787	4.3577	2.9511	3.7783	2.5830	1.7660		1.7766	3.8206	2.2878	2.8680	5.0078	4.4614	4.8808	4.4494	4.3744	3.3200
H17	2.2128	2.8681	2.7911	3.4663	1.0980	3.3378	4.3394	2.8775	3.1447	2.5851	3.8099	3.6758	4.3585	3.8085	1.7664	1.7766		4.2260	2.8654	3.9161	4.9940	4.8833	4.6484	3.8219	3.3200	2.2358
H18	3.5673	2.1777	4.7844	4.1573	4.0809	1.1003	2.6434	2.7035	5.6877	5.0072	4.9984	5.1710	4.4582	3.8293	5.1428	3.8206	4.2260		1.7655	1.7668	2.4005	2.9545	3.6772	2.3986	3.6846	3.1447
H19	2.9245	2.2084	4.2969	3.6729	2.7669	1.0975	3.4604	2.7231	5.0072	4.4568	4.8816	4.4512	4.3786	3.3225	3.8202	2.2878	2.8654	1.7655		1.7763	3.6855	3.7812	4.3575	2.9525	3.7787	2.5851
H20	2.8705	2.2122	4.3418	2.8844	3.3400	1.0977	2.7924	3.4666	4.9984	4.8816	4.6521	3.8292	3.3272	2.2440	4.2303	2.8680	3.9161	1.7668	1.7763		3.1469	2.5885	3.8111	3.6764	4.3577	3.8099
H21	3.5676	2.1774	4.1554	4.0881	4.7833	2.7047	1.1003	2.6414	5.1710	4.4512	3.8292	5.1494	3.8319	4.2346	5.6873	5.0078	4.9940	2.4005	3.6855	3.1469		1.7654	1.7663	2.3978	2.9511	3.6758
H22	2.9283	2.2091	3.6767	2.7780	4.3010	2.7254	1.0975	3.4600	4.4582	4.3786	3.3272	3.8319	2.3018	2.8770	5.0132	4.4614	4.8833	2.9545	3.7812	2.5885	1.7654		1.7766	3.6844	3.7783	4.3585
H23	2.8697	2.2116	2.8828	3.3445	4.3400	3.4669	1.0979	2.7894	3.8293	3.3225	2.2440	4.2346	2.8770	3.9208	4.9970	4.8808	4.6484	3.6772	4.3575	3.8111	1.7663	1.7766		3.1438	2.5830	3.8085
H24	3.5661	2.1777	4.0819	4.7851	4.1511	2.6424	2.7030	1.1003	5.1428	3.8202	4.2303	5.6873	5.0132	4.9970	5.1655	4.4494	3.8219	2.3986	2.9525	3.6764	2.3978	3.6844	3.1438		1.7660	1.7664
H25	2.9235	2.2084	2.7677	4.2976	3.6703	3.4599	2.7222	1.0974	3.8206	2.2878	2.8680	5.0078	4.4614	4.8808	4.4494	4.3744	3.3200	3.6846	3.7787	4.3577	2.9511	3.7783	2.5830	1.7660		1.7766
H26	2.8681	2.2128	3.3378	4.3394	2.8775	2.7911	3.4663	1.0980	4.2260	2.8654	3.9161	4.9940	4.8833	4.6484	3.8219	3.3200	2.2358	3.1447	2.5851	3.8099	3.6758	4.3585	3.8085	1.7664	1.7766

picture of tetramethylbutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.195	C1	C2	C7	112.259
C1	C2	C8	112.087	C1	C3	H9	109.710
C1	C3	H10	112.315	C1	C3	H11	112.609
C1	C4	H12	109.711	C1	C4	H13	112.393
C1	C4	H14	112.568	C1	C5	H15	109.696
C1	C5	H16	112.302	C1	C5	H17	112.624
C2	C1	C3	112.195	C2	C1	C4	112.259
C2	C1	C5	112.087	C2	C6	H18	109.710
C2	C6	H19	112.315	C2	C6	H20	112.609
C2	C7	H21	109.711	C2	C7	H22	112.393
C2	C7	H23	112.568	C2	C8	H24	109.696
C2	C8	H25	112.302	C2	C8	H26	112.624
C3	C1	C4	106.688	C3	C1	C5	106.619
C4	C1	C5	106.587	C6	C2	C7	106.688
C6	C2	C8	106.619	C7	C2	C8	106.587
H9	C3	H10	106.894	H9	C3	H11	106.990
H10	C3	H11	108.027	H12	C4	H13	106.886
H12	C4	H14	106.942	H13	C4	H14	108.041
H15	C5	H16	106.942	H15	C5	H17	106.940
H16	C5	H17	108.042	H18	C6	H19	106.894
H18	C6	H20	106.990	H19	C6	H20	108.027
H21	C7	H22	106.886	H21	C7	H23	106.942
H22	C7	H23	108.041	H24	C8	H25	106.942
H24	C8	H26	106.940	H25	C8	H26	108.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.259
2	C	0.259
3	C	-0.307
4	C	-0.307
5	C	-0.307
6	C	-0.307
7	C	-0.307
8	C	-0.307
9	H	0.071
10	H	0.076
11	H	0.073
12	H	0.071
13	H	0.076
14	H	0.073
15	H	0.071
16	H	0.076
17	H	0.073
18	H	0.071
19	H	0.076
20	H	0.073
21	H	0.071
22	H	0.076
23	H	0.073
24	H	0.071
25	H	0.076
26	H	0.073

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-56.467	-0.101	0.000
y	-0.101	-56.141	0.000
z	0.000	0.000	-56.495

Traceless
	x	y	z
x	-0.148	-0.101	0.000
y	-0.101	0.340	0.000
z	0.000	0.000	-0.192

Polar
3z²-r²	-0.383
x²-y²	-0.326
xy	-0.101
xz	0.000
yz	0.000

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

	x	y	z
x	14.773	-0.306	0.000
y	-0.306	15.784	0.000
z	0.000	0.000	14.684

<r²> (average value of r²) Å²

<r²>	301.594
(<r²>)^1/2	17.366

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

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