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 wB97X-D/TZVP

	hartrees
Energy at 0K	-315.721290
Energy at 298.15K
HF Energy	-315.721290
Nuclear repulsion energy	437.726273

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3133	2992	0.00
2	A_1g	3071	2933	0.00
3	A_1g	1526	1457	0.00
4	A_1g	1454	1388	0.00
5	A_1g	1294	1236	0.00
6	A_1g	901	860	0.00
7	A_1g	657	627	0.00
8	A_1g	401	383	0.00
9	A_1u	3148	3007	0.00
10	A_1u	1510	1442	0.00
11	A_1u	971	927	0.00
12	A_1u	271	259	0.00
13	A_1u	139i	133i	0.00
14	A_2g	3132	2992	0.00
15	A_2g	1470	1404	0.00
16	A_2g	952	909	0.00
17	A_2g	66	63	0.00
18	A_2u	3130	2989	154.34
19	A_2u	3060	2923	47.25
20	A_2u	1526	1457	30.38
21	A_2u	1425	1361	35.83
22	A_2u	1214	1159	27.03
23	A_2u	812	776	3.22
24	A_2u	493	471	0.01
25	E_g	3149	3007	0.00
25	E_g	3149	3007	0.00
26	E_g	3121	2981	0.00
26	E_g	3121	2981	0.00
27	E_g	3056	2919	0.00
27	E_g	3056	2919	0.00
28	E_g	1531	1462	0.00
28	E_g	1531	1462	0.00
29	E_g	1489	1422	0.00
29	E_g	1489	1422	0.00
30	E_g	1401	1338	0.00
30	E_g	1401	1338	0.00
31	E_g	1282	1224	0.00
31	E_g	1282	1224	0.00
32	E_g	1068	1020	0.00
32	E_g	1068	1020	0.00
33	E_g	937	895	0.00
33	E_g	937	895	0.00
34	E_g	477	456	0.00
34	E_g	477	456	0.00
35	E_g	403	385	0.00
35	E_g	403	385	0.00
36	E_g	202	193	0.00
36	E_g	202	193	0.00
37	E_u	3144	3002	108.81
37	E_u	3144	3002	108.40
38	E_u	3124	2984	1.28
38	E_u	3124	2984	1.28
39	E_u	3060	2922	46.79
39	E_u	3060	2922	46.75
40	E_u	1508	1441	15.54
40	E_u	1508	1441	15.67
41	E_u	1485	1418	0.74
41	E_u	1485	1418	0.72
42	E_u	1414	1350	18.57
42	E_u	1414	1350	18.61
43	E_u	1219	1164	5.83
43	E_u	1218	1164	5.87
44	E_u	1018	973	0.49
44	E_u	1018	973	0.51
45	E_u	946	903	1.01
45	E_u	946	903	1.00
46	E_u	401	383	0.02
46	E_u	401	383	0.02
47	E_u	315	301	0.01
47	E_u	315	301	0.01
48	E_u	215	205	0.04
48	E_u	215	205	0.04

Unscaled Zero Point Vibrational Energy (zpe) 53701.2 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 51284.6 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 wB97X-D/TZVP

A	B	C
0.07791	0.05535	0.05535

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
C3	0.000	1.426	1.379
C4	-1.235	-0.713	1.379
C5	1.235	-0.713	1.379
C6	0.000	-1.426	-1.379
C7	-1.235	0.713	-1.379
C8	1.235	0.713	-1.379
H9	0.000	1.375	2.472
H10	-0.884	1.995	1.087
H11	0.884	1.995	1.087
H12	-1.191	-0.687	2.472
H13	-1.285	-1.763	1.087
H14	-2.169	-0.232	1.087
H15	1.191	-0.687	2.472
H16	2.169	-0.232	1.087
H17	1.285	-1.763	1.087
H18	0.000	-1.375	-2.472
H19	-0.884	-1.995	-1.087
H20	0.884	-1.995	-1.087
H21	-1.191	0.687	-2.472
H22	-1.285	1.763	-1.087
H23	-2.169	0.232	-1.087
H24	1.191	0.687	-2.472
H25	2.169	0.232	-1.087
H26	1.285	1.763	-1.087

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		1.5942	1.5404	1.5404	1.5404	2.6021	2.6021	2.6021	2.1666	2.2008	2.2008	2.1666	2.2008	2.2008	2.1666	2.2008	2.2008	3.5460	2.8826	2.8826	3.5460	2.8826	2.8826	3.5460	2.8826	2.8826
C2	1.5942		2.6021	2.6021	2.6021	1.5404	1.5404	1.5404	3.5460	2.8826	2.8826	3.5460	2.8826	2.8826	3.5460	2.8826	2.8826	2.1666	2.2008	2.2008	2.1666	2.2008	2.2008	2.1666	2.2008	2.2008
C3	1.5404	2.6021		2.4700	2.4700	3.9681	3.1057	3.1057	1.0932	1.0909	1.0909	2.6603	3.4506	2.7459	2.6603	2.7459	3.4506	4.7619	4.3087	4.3087	4.0980	2.8016	3.4951	4.0980	3.4951	2.8016
C4	1.5404	2.6021	2.4700		2.4700	3.1057	3.1057	3.9681	2.6603	2.7459	3.4506	1.0932	1.0909	1.0909	2.6603	3.4506	2.7459	4.0980	2.8016	3.4951	4.0980	3.4951	2.8016	4.7619	4.3087	4.3087
C5	1.5404	2.6021	2.4700	2.4700		3.1057	3.9681	3.1057	2.6603	3.4506	2.7459	2.6603	2.7459	3.4506	1.0932	1.0909	1.0909	4.0980	3.4951	2.8016	4.7619	4.3087	4.3087	4.0980	2.8016	3.4951
C6	2.6021	1.5404	3.9681	3.1057	3.1057		2.4700	2.4700	4.7619	4.3087	4.3087	4.0980	2.8016	3.4951	4.0980	3.4951	2.8016	1.0932	1.0909	1.0909	2.6603	3.4506	2.7459	2.6603	2.7459	3.4506
C7	2.6021	1.5404	3.1057	3.1057	3.9681	2.4700		2.4700	4.0980	2.8016	3.4951	4.0980	3.4951	2.8016	4.7619	4.3087	4.3087	2.6603	2.7459	3.4506	1.0932	1.0909	1.0909	2.6603	3.4506	2.7459
C8	2.6021	1.5404	3.1057	3.9681	3.1057	2.4700	2.4700		4.0980	3.4951	2.8016	4.7619	4.3087	4.3087	4.0980	2.8016	3.4951	2.6603	3.4506	2.7459	2.6603	2.7459	3.4506	1.0932	1.0909	1.0909
H9	2.1666	3.5460	1.0932	2.6603	2.6603	4.7619	4.0980	4.0980		1.7557	1.7557	2.3814	3.6626	3.0339	2.3814	3.0339	3.6626	5.6564	4.9797	4.9797	5.1307	3.8033	4.3215	5.1307	4.3215	3.8033
H10	2.2008	2.8826	1.0909	2.7459	3.4506	4.3087	2.8016	3.4951	1.7557		1.7679	3.0339	3.7788	2.5708	3.6626	3.7788	4.3386	4.9797	4.5430	4.8749	3.8033	2.2228	3.0798	4.3215	4.1419	3.0799
H11	2.2008	2.8826	1.0909	3.4506	2.7459	4.3087	3.4951	2.8016	1.7557	1.7679		3.6626	4.3386	3.7788	3.0339	2.5708	3.7788	4.9797	4.8749	4.5430	4.3215	3.0799	4.1419	3.8033	3.0798	2.2228
H12	2.1666	3.5460	2.6603	1.0932	2.6603	4.0980	4.0980	4.7619	2.3814	3.0339	3.6626		1.7557	1.7557	2.3815	3.6626	3.0339	5.1307	3.8033	4.3215	5.1307	4.3215	3.8033	5.6564	4.9797	4.9797
H13	2.2008	2.8826	3.4506	1.0909	2.7459	2.8016	3.4951	4.3087	3.6626	3.7788	4.3386	1.7557		1.7679	3.0339	3.7788	2.5708	3.8033	2.2228	3.0799	4.3215	4.1419	3.0799	4.9797	4.5430	4.8749
H14	2.2008	2.8826	2.7459	1.0909	3.4506	3.4951	2.8016	4.3087	3.0339	2.5708	3.7788	1.7557	1.7679		3.6626	4.3386	3.7788	4.3215	3.0798	4.1419	3.8033	3.0799	2.2228	4.9797	4.8749	4.5430
H15	2.1666	3.5460	2.6603	2.6603	1.0932	4.0980	4.7619	4.0980	2.3814	3.6626	3.0339	2.3815	3.0339	3.6626		1.7557	1.7557	5.1307	4.3215	3.8033	5.6564	4.9797	4.9797	5.1307	3.8033	4.3215
H16	2.2008	2.8826	2.7459	3.4506	1.0909	3.4951	4.3087	2.8016	3.0339	3.7788	2.5708	3.6626	3.7788	4.3386	1.7557		1.7679	4.3215	4.1419	3.0798	4.9797	4.5430	4.8749	3.8033	2.2228	3.0799
H17	2.2008	2.8826	3.4506	2.7459	1.0909	2.8016	4.3087	3.4951	3.6626	4.3386	3.7788	3.0339	2.5708	3.7788	1.7557	1.7679		3.8033	3.0799	2.2228	4.9797	4.8749	4.5430	4.3215	3.0799	4.1419
H18	3.5460	2.1666	4.7619	4.0980	4.0980	1.0932	2.6603	2.6603	5.6564	4.9797	4.9797	5.1307	3.8033	4.3215	5.1307	4.3215	3.8033		1.7557	1.7557	2.3814	3.6626	3.0339	2.3814	3.0339	3.6626
H19	2.8826	2.2008	4.3087	2.8016	3.4951	1.0909	2.7459	3.4506	4.9797	4.5430	4.8749	3.8033	2.2228	3.0798	4.3215	4.1419	3.0799	1.7557		1.7679	3.0339	3.7788	2.5708	3.6626	3.7788	4.3386
H20	2.8826	2.2008	4.3087	3.4951	2.8016	1.0909	3.4506	2.7459	4.9797	4.8749	4.5430	4.3215	3.0799	4.1419	3.8033	3.0798	2.2228	1.7557	1.7679		3.6626	4.3386	3.7788	3.0339	2.5708	3.7788
H21	3.5460	2.1666	4.0980	4.0980	4.7619	2.6603	1.0932	2.6603	5.1307	3.8033	4.3215	5.1307	4.3215	3.8033	5.6564	4.9797	4.9797	2.3814	3.0339	3.6626		1.7557	1.7557	2.3815	3.6626	3.0339
H22	2.8826	2.2008	2.8016	3.4951	4.3087	3.4506	1.0909	2.7459	3.8033	2.2228	3.0799	4.3215	4.1419	3.0799	4.9797	4.5430	4.8749	3.6626	3.7788	4.3386	1.7557		1.7679	3.0339	3.7788	2.5708
H23	2.8826	2.2008	3.4951	2.8016	4.3087	2.7459	1.0909	3.4506	4.3215	3.0798	4.1419	3.8033	3.0799	2.2228	4.9797	4.8749	4.5430	3.0339	2.5708	3.7788	1.7557	1.7679		3.6626	4.3386	3.7788
H24	3.5460	2.1666	4.0980	4.7619	4.0980	2.6603	2.6603	1.0932	5.1307	4.3215	3.8033	5.6564	4.9797	4.9797	5.1307	3.8033	4.3215	2.3814	3.6626	3.0339	2.3815	3.0339	3.6626		1.7557	1.7557
H25	2.8826	2.2008	3.4951	4.3087	2.8016	2.7459	3.4506	1.0909	4.3215	4.1419	3.0798	4.9797	4.5430	4.8749	3.8033	2.2228	3.0799	3.0339	3.7788	2.5708	3.6626	3.7788	4.3386	1.7557		1.7679
H26	2.8826	2.2008	2.8016	4.3087	3.4951	3.4506	2.7459	1.0909	3.8033	3.0799	2.2228	4.9797	4.8749	4.5430	4.3215	3.0799	4.1419	3.6626	4.3386	3.7788	3.0339	2.5708	3.7788	1.7557	1.7679

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.215	C1	C2	C7	112.215
C1	C2	C8	112.215	C1	C3	H9	109.535
C1	C3	H10	112.401	C1	C3	H11	112.401
C1	C4	H12	109.535	C1	C4	H13	112.401
C1	C4	H14	112.401	C1	C5	H15	109.535
C1	C5	H16	112.401	C1	C5	H17	112.401
C2	C1	C3	112.215	C2	C1	C4	112.215
C2	C1	C5	112.215	C2	C6	H18	109.535
C2	C6	H19	112.401	C2	C6	H20	112.401
C2	C7	H21	109.535	C2	C7	H22	112.401
C2	C7	H23	112.401	C2	C8	H24	109.535
C2	C8	H25	112.401	C2	C8	H26	112.401
C3	C1	C4	106.593	C3	C1	C5	106.593
C4	C1	C5	106.593	C6	C2	C7	106.593
C6	C2	C8	106.593	C7	C2	C8	106.593
H9	C3	H10	106.991	H9	C3	H11	106.991
H10	C3	H11	108.240	H12	C4	H13	106.991
H12	C4	H14	106.991	H13	C4	H14	108.240
H15	C5	H16	106.991	H15	C5	H17	106.991
H16	C5	H17	108.240	H18	C6	H19	106.991
H18	C6	H20	106.991	H19	C6	H20	108.240
H21	C7	H22	106.991	H21	C7	H23	106.991
H22	C7	H23	108.240	H24	C8	H25	106.991
H24	C8	H26	106.991	H25	C8	H26	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.148
2	C	0.148
3	C	-0.450
4	C	-0.450
5	C	-0.450
6	C	-0.450
7	C	-0.450
8	C	-0.450
9	H	0.132
10	H	0.134
11	H	0.134
12	H	0.132
13	H	0.134
14	H	0.134
15	H	0.132
16	H	0.134
17	H	0.134
18	H	0.132
19	H	0.134
20	H	0.134
21	H	0.132
22	H	0.134
23	H	0.134
24	H	0.132
25	H	0.134
26	H	0.134

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	-55.872	0.000	0.000
y	0.000	-55.872	0.000
z	0.000	0.000	-55.401

Traceless
	x	y	z
x	-0.236	0.000	0.000
y	0.000	-0.236	0.000
z	0.000	0.000	0.471

Polar
3z²-r²	0.943
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	13.710	0.000	0.000
y	0.000	13.706	0.001
z	0.000	0.001	14.730

<r²> (average value of r²) Å²

<r²>	299.599
(<r²>)^1/2	17.309

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-315.722577
Energy at 298.15K	-315.742855
HF Energy	-315.722577
Nuclear repulsion energy	438.409476

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 wB97X-D/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3142	3001	6.38
2	A	3142	3000	17.85
3	A	3140	2998	76.31
4	A	3131	2990	0.05
5	A	3122	2982	2.83
6	A	3120	2980	0.00
7	A	3066	2928	0.02
8	A	3055	2918	39.31
9	A	3053	2916	12.37
10	A	1540	1470	0.27
11	A	1537	1468	2.96
12	A	1520	1452	11.79
13	A	1511	1443	0.08
14	A	1502	1434	0.31
15	A	1492	1425	0.03
16	A	1458	1393	0.05
17	A	1425	1361	16.82
18	A	1407	1344	4.11
19	A	1301	1243	0.00
20	A	1285	1227	0.01
21	A	1225	1170	6.15
22	A	1078	1029	0.00
23	A	1032	986	0.44
24	A	984	939	0.01
25	A	953	910	0.86
26	A	947	905	0.03
27	A	905	865	0.00
28	A	658	628	0.00
29	A	484	462	0.01
30	A	410	391	0.00
31	A	404	386	0.00
32	A	393	376	0.00
33	A	331	316	0.00
34	A	303	290	0.02
35	A	290	277	0.00
36	A	263	251	0.03
37	A	119	113	0.00
38	B	3144	3002	2.90
39	B	3140	2998	101.20
40	B	3131	2990	3.04
41	B	3128	2987	141.17
42	B	3124	2983	24.74
43	B	3118	2977	2.31
44	B	3058	2921	44.18
45	B	3056	2918	35.40
46	B	3051	2914	7.28
47	B	1539	1470	5.93
48	B	1530	1461	23.01
49	B	1519	1451	9.56
50	B	1503	1435	0.78
51	B	1490	1422	0.09
52	B	1489	1422	3.37
53	B	1434	1370	29.04
54	B	1420	1356	15.30
55	B	1412	1348	5.95
56	B	1288	1230	0.01
57	B	1226	1171	6.44
58	B	1221	1166	19.49
59	B	1079	1031	0.01
60	B	1030	984	0.38
61	B	967	923	0.08
62	B	956	913	0.87
63	B	947	905	0.00
64	B	815	778	2.12
65	B	494	471	0.00
66	B	484	462	0.01
67	B	409	391	0.00
68	B	390	372	0.01
69	B	329	315	0.02
70	B	302	289	0.04
71	B	267	255	0.02
72	B	234	223	0.07

Unscaled Zero Point Vibrational Energy (zpe) 54224.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 51784.0 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 wB97X-D/TZVP

A	B	C
0.07767	0.05577	0.05576

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	0.782	0.000
C2	-0.175	-0.782	0.000
C3	-1.083	1.664	-0.103
C4	0.909	1.219	1.281
C5	1.083	1.181	-1.178
C6	1.083	-1.664	-0.103
C7	-0.909	-1.219	1.281
C8	-1.083	-1.181	-1.178
H9	-0.801	2.718	-0.032
H10	-1.598	1.539	-1.056
H11	-1.799	1.472	0.696
H12	1.183	2.274	1.206
H13	0.287	1.116	2.171
H14	1.832	0.663	1.446
H15	1.238	2.263	-1.172
H16	2.069	0.721	-1.114
H17	0.652	0.929	-2.146
H18	0.801	-2.718	-0.032
H19	1.598	-1.539	-1.056
H20	1.799	-1.472	0.696
H21	-1.183	-2.274	1.206
H22	-0.287	-1.116	2.171
H23	-1.832	-0.663	1.446
H24	-1.238	-2.263	-1.172
H25	-2.069	-0.721	-1.114
H26	-0.652	-0.929	-2.146

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		1.6028	1.5397	1.5395	1.5400	2.6116	2.6110	2.6124	2.1679	2.1974	2.2035	2.1671	2.1990	2.2029	2.1675	2.1983	2.2037	3.5557	2.9201	2.8644	3.5549	2.9201	2.8647	3.5559	2.9210	2.8665
C2	1.6028		2.6116	2.6110	2.6124	1.5397	1.5395	1.5400	3.5557	2.9201	2.8644	3.5549	2.9201	2.8647	3.5559	2.9210	2.8665	2.1679	2.1974	2.2035	2.1671	2.1990	2.2029	2.1675	2.1983	2.2037
C3	1.5397	2.6116		2.4662	2.4657	3.9712	3.2026	3.0416	1.0931	1.0900	1.0901	2.6871	2.7110	3.4499	2.6244	3.4419	2.7795	4.7704	4.2841	4.3337	4.1513	3.6785	2.8943	4.0734	2.7713	3.3290
C4	1.5395	2.6110	2.4662		2.4650	3.2026	3.0403	3.9714	2.6257	3.4418	2.7817	1.0931	1.0901	1.0902	2.6864	2.7072	3.4491	4.1509	3.6796	2.8938	4.0718	2.7697	3.3284	4.7696	4.2851	4.3350
C5	1.5400	2.6124	2.4657	2.4650		3.0416	3.9714	3.2055	2.6876	2.7071	3.4498	2.6239	3.4421	2.7777	1.0931	1.0900	1.0901	4.0739	2.7712	3.3264	4.7703	4.2855	4.3340	4.1537	3.6818	2.8984
C6	2.6116	1.5397	3.9712	3.2026	3.0416		2.4662	2.4657	4.7704	4.2841	4.3337	4.1513	3.6785	2.8943	4.0734	2.7713	3.3290	1.0931	1.0900	1.0901	2.6871	2.7110	3.4499	2.6244	3.4419	2.7795
C7	2.6110	1.5395	3.2026	3.0403	3.9714	2.4662		2.4650	4.1509	3.6796	2.8938	4.0718	2.7697	3.3284	4.7696	4.2851	4.3350	2.6257	3.4418	2.7817	1.0931	1.0901	1.0902	2.6864	2.7072	3.4491
C8	2.6124	1.5400	3.0416	3.9714	3.2055	2.4657	2.4650		4.0739	2.7712	3.3264	4.7703	4.2855	4.3340	4.1537	3.6818	2.8984	2.6876	2.7071	3.4498	2.6239	3.4421	2.7777	1.0931	1.0900	1.0901
H9	2.1679	3.5557	1.0931	2.6257	2.6876	4.7704	4.1509	4.0739		1.7531	1.7542	2.3800	2.9328	3.6525	2.3797	3.6600	3.1280	5.6668	4.9922	4.9845	5.1572	4.4508	3.8309	5.1287	3.8211	4.2178
H10	2.1974	2.9201	1.0900	3.4418	2.7071	4.2841	3.6796	2.7712	1.7531		1.7650	3.6589	3.7608	4.3349	2.9286	3.7570	2.5732	4.9922	4.4364	4.8654	4.4528	4.3789	3.3414	3.8211	2.3089	2.8586
H11	2.2035	2.8644	1.0901	2.7817	3.4498	4.3337	2.8938	3.3264	1.7542	1.7650		3.1294	2.5794	3.7948	3.6519	4.3359	3.7923	4.9845	4.8654	4.6489	3.8306	3.3400	2.2632	4.2142	2.8562	3.8935
H12	2.1671	3.5549	2.6871	1.0931	2.6239	4.1513	4.0718	4.7703	2.3800	3.6589	3.1294		1.7534	1.7537	2.3784	2.9291	3.6510	5.1572	4.4528	3.8306	5.1267	3.8188	4.2156	5.6659	4.9923	4.9860
H13	2.1990	2.9201	2.7110	1.0901	3.4421	3.6785	2.7697	4.2855	2.9328	3.7608	2.5794	1.7534		1.7649	3.6596	3.7574	4.3364	4.4508	4.3789	3.3400	3.8188	2.3043	2.8599	4.9918	4.4399	4.8680
H14	2.2029	2.8647	3.4499	1.0902	2.7777	2.8943	3.3284	4.3340	3.6525	4.3349	3.7948	1.7537	1.7649		3.1259	2.5720	3.7910	3.8309	3.3414	2.2632	4.2156	2.8599	3.8962	4.9841	4.8667	4.6487
H15	2.1675	3.5559	2.6244	2.6864	1.0931	4.0734	4.7696	4.1537	2.3797	2.9286	3.6519	2.3784	3.6596	3.1259		1.7534	1.7535	5.1287	3.8211	4.2142	5.6659	4.9918	4.9841	5.1595	4.4543	3.8352
H16	2.1983	2.9210	3.4419	2.7072	1.0900	2.7713	4.2851	3.6818	3.6600	3.7570	4.3359	2.9291	3.7574	2.5720	1.7534		1.7654	3.8211	2.3089	2.8562	4.9923	4.4399	4.8667	4.4543	4.3814	3.3448
H17	2.2037	2.8665	2.7795	3.4491	1.0901	3.3290	4.3350	2.8984	3.1280	2.5732	3.7923	3.6510	4.3364	3.7910	1.7535	1.7654		4.2178	2.8586	3.8935	4.9860	4.8680	4.6487	3.8352	3.3448	2.2690
H18	3.5557	2.1679	4.7704	4.1509	4.0739	1.0931	2.6257	2.6876	5.6668	4.9922	4.9845	5.1572	4.4508	3.8309	5.1287	3.8211	4.2178		1.7531	1.7542	2.3800	2.9328	3.6525	2.3797	3.6600	3.1280
H19	2.9201	2.1974	4.2841	3.6796	2.7712	1.0900	3.4418	2.7071	4.9922	4.4364	4.8654	4.4528	4.3789	3.3414	3.8211	2.3089	2.8586	1.7531		1.7650	3.6589	3.7608	4.3349	2.9286	3.7570	2.5732
H20	2.8644	2.2035	4.3337	2.8938	3.3264	1.0901	2.7817	3.4498	4.9845	4.8654	4.6489	3.8306	3.3400	2.2632	4.2142	2.8562	3.8935	1.7542	1.7650		3.1294	2.5794	3.7948	3.6519	4.3359	3.7923
H21	3.5549	2.1671	4.1513	4.0718	4.7703	2.6871	1.0931	2.6239	5.1572	4.4528	3.8306	5.1267	3.8188	4.2156	5.6659	4.9923	4.9860	2.3800	3.6589	3.1294		1.7534	1.7537	2.3784	2.9291	3.6510
H22	2.9201	2.1990	3.6785	2.7697	4.2855	2.7110	1.0901	3.4421	4.4508	4.3789	3.3400	3.8188	2.3043	2.8599	4.9918	4.4399	4.8680	2.9328	3.7608	2.5794	1.7534		1.7649	3.6596	3.7574	4.3364
H23	2.8647	2.2029	2.8943	3.3284	4.3340	3.4499	1.0902	2.7777	3.8309	3.3414	2.2632	4.2156	2.8599	3.8962	4.9841	4.8667	4.6487	3.6525	4.3349	3.7948	1.7537	1.7649		3.1259	2.5720	3.7910
H24	3.5559	2.1675	4.0734	4.7696	4.1537	2.6244	2.6864	1.0931	5.1287	3.8211	4.2142	5.6659	4.9918	4.9841	5.1595	4.4543	3.8352	2.3797	2.9286	3.6519	2.3784	3.6596	3.1259		1.7534	1.7535
H25	2.9210	2.1983	2.7713	4.2851	3.6818	3.4419	2.7072	1.0900	3.8211	2.3089	2.8562	4.9923	4.4399	4.8667	4.4543	4.3814	3.3448	3.6600	3.7570	4.3359	2.9291	3.7574	2.5720	1.7534		1.7654
H26	2.8665	2.2037	3.3290	4.3350	2.8984	2.7795	3.4491	1.0901	4.2178	2.8586	3.8935	4.9860	4.8680	4.6487	3.8352	3.3448	2.2690	3.1280	2.5732	3.7923	3.6510	4.3364	3.7910	1.7535	1.7654

picture of tetramethylbutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.398	C1	C2	C7	112.371
C1	C2	C8	112.433	C1	C3	H9	109.691
C1	C3	H10	112.231	C1	C3	H11	112.724
C1	C4	H12	109.642	C1	C4	H13	112.364
C1	C4	H14	112.681	C1	C5	H15	109.640
C1	C5	H16	112.285	C1	C5	H17	112.713
C2	C1	C3	112.398	C2	C1	C4	112.371
C2	C1	C5	112.433	C2	C6	H18	109.691
C2	C6	H19	112.231	C2	C6	H20	112.724
C2	C7	H21	109.642	C2	C7	H22	112.364
C2	C7	H23	112.681	C2	C8	H24	109.640
C2	C8	H25	112.285	C2	C8	H26	112.713
C3	C1	C4	106.438	C3	C1	C5	106.384
C4	C1	C5	106.348	C6	C2	C7	106.438
C6	C2	C8	106.384	C7	C2	C8	106.348
H9	C3	H10	106.843	H9	C3	H11	106.932
H10	C3	H11	108.117	H12	C4	H13	106.863
H12	C4	H14	106.887	H13	C4	H14	108.098
H15	C5	H16	106.876	H15	C5	H17	106.871
H16	C5	H17	108.152	H18	C6	H19	106.843
H18	C6	H20	106.932	H19	C6	H20	108.117
H21	C7	H22	106.863	H21	C7	H23	106.887
H22	C7	H23	108.098	H24	C8	H25	106.876
H24	C8	H26	106.871	H25	C8	H26	108.152

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.126
2	C	0.126
3	C	-0.448
4	C	-0.448
5	C	-0.448
6	C	-0.448
7	C	-0.448
8	C	-0.448
9	H	0.132
10	H	0.144
11	H	0.130
12	H	0.133
13	H	0.144
14	H	0.130
15	H	0.133
16	H	0.144
17	H	0.130
18	H	0.132
19	H	0.144
20	H	0.130
21	H	0.133
22	H	0.144
23	H	0.130
24	H	0.133
25	H	0.144
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	-0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-55.839	-0.117	0.000
y	-0.117	-55.430	0.000
z	0.000	0.000	-55.877

Traceless
	x	y	z
x	-0.185	-0.117	0.000
y	-0.117	0.428	0.000
z	0.000	0.000	-0.243

Polar
3z²-r²	-0.485
x²-y²	-0.409
xy	-0.117
xz	0.000
yz	0.000

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

	x	y	z
x	13.798	-0.256	0.000
y	-0.256	14.717	0.000
z	0.000	0.000	13.734

<r²> (average value of r²) Å²

<r²>	298.334
(<r²>)^1/2	17.272

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

using model chemistry: wB97X-D/TZVP

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: wB97X-D/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

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