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/cc-pVTZ

	hartrees
Energy at 0K	-315.725082
Energy at 298.15K
HF Energy	-315.725082
Nuclear repulsion energy	438.022940

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3126	2989	0.00
2	A_1g	3067	2932	0.00
3	A_1g	1523	1456	0.00
4	A_1g	1449	1385	0.00
5	A_1g	1289	1233	0.00
6	A_1g	896	857	0.00
7	A_1g	654	625	0.00
8	A_1g	397	380	0.00
9	A_1u	3142	3004	0.00
10	A_1u	1506	1439	0.00
11	A_1u	966	924	0.00
12	A_1u	261	250	0.00
13	A_1u	139i	133i	0.00
14	A_2g	3127	2989	0.00
15	A_2g	1468	1403	0.00
16	A_2g	950	908	0.00
17	A_2g	37	36	0.00
18	A_2u	3123	2986	151.32
19	A_2u	3057	2922	50.52
20	A_2u	1523	1456	26.21
21	A_2u	1422	1360	32.70
22	A_2u	1211	1157	25.92
23	A_2u	810	774	3.06
24	A_2u	489	468	0.04
25	E_g	3142	3004	0.00
25	E_g	3142	3004	0.00
26	E_g	3115	2978	0.00
26	E_g	3115	2978	0.00
27	E_g	3053	2919	0.00
27	E_g	3053	2919	0.00
28	E_g	1527	1460	0.00
28	E_g	1527	1460	0.00
29	E_g	1487	1421	0.00
29	E_g	1487	1421	0.00
30	E_g	1397	1336	0.00
30	E_g	1397	1336	0.00
31	E_g	1279	1223	0.00
31	E_g	1279	1222	0.00
32	E_g	1064	1017	0.00
32	E_g	1064	1017	0.00
33	E_g	934	893	0.00
33	E_g	934	893	0.00
34	E_g	475	454	0.00
34	E_g	475	454	0.00
35	E_g	397	380	0.00
35	E_g	397	380	0.00
36	E_g	195	186	0.00
36	E_g	195	186	0.00
37	E_u	3137	2999	107.78
37	E_u	3137	2999	107.47
38	E_u	3118	2981	1.75
38	E_u	3118	2981	1.73
39	E_u	3056	2922	48.10
39	E_u	3056	2922	48.10
40	E_u	1505	1438	12.65
40	E_u	1505	1438	12.76
41	E_u	1484	1418	0.72
41	E_u	1484	1418	0.70
42	E_u	1409	1347	17.16
42	E_u	1409	1347	17.20
43	E_u	1215	1162	5.65
43	E_u	1215	1162	5.67
44	E_u	1014	970	0.52
44	E_u	1014	970	0.54
45	E_u	943	902	1.20
45	E_u	943	902	1.19
46	E_u	396	379	0.05
46	E_u	396	379	0.05
47	E_u	311	297	0.02
47	E_u	311	297	0.02
48	E_u	205	196	0.05
48	E_u	205	196	0.05

Unscaled Zero Point Vibrational Energy (zpe) 53535.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 51179.5 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/cc-pVTZ

A	B	C
0.07804	0.05540	0.05540

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
C3	0.000	1.425	1.379
C4	-1.234	-0.712	1.379
C5	1.234	-0.712	1.379
C6	0.000	-1.425	-1.379
C7	-1.234	0.712	-1.379
C8	1.234	0.712	-1.379
H9	0.000	1.373	2.470
H10	-0.883	1.993	1.087
H11	0.883	1.993	1.087
H12	-1.189	-0.686	2.470
H13	-1.284	-1.761	1.087
H14	-2.167	-0.232	1.087
H15	1.189	-0.686	2.470
H16	2.167	-0.232	1.087
H17	1.284	-1.761	1.087
H18	0.000	-1.373	-2.470
H19	-0.883	-1.993	-1.087
H20	0.883	-1.993	-1.087
H21	-1.189	0.686	-2.470
H22	-1.284	1.761	-1.087
H23	-2.167	0.232	-1.087
H24	1.189	0.686	-2.470
H25	2.167	0.232	-1.087
H26	1.284	1.761	-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		1.5927	1.5391	1.5391	1.5391	2.6001	2.6001	2.6001	2.1644	2.1990	2.1990	2.1644	2.1990	2.1990	2.1644	2.1990	2.1990	3.5428	2.8804	2.8804	3.5428	2.8804	2.8804	3.5428	2.8804	2.8804
C2	1.5927		2.6001	2.6001	2.6001	1.5391	1.5391	1.5391	3.5428	2.8804	2.8804	3.5428	2.8804	2.8804	3.5428	2.8804	2.8804	2.1644	2.1990	2.1990	2.1644	2.1990	2.1990	2.1644	2.1990	2.1990
C3	1.5391	2.6001		2.4678	2.4678	3.9651	3.1036	3.1036	1.0922	1.0898	1.0898	2.6573	3.4475	2.7435	2.6573	2.7435	3.4475	4.7577	4.3055	4.3055	4.0948	2.8000	3.4925	4.0948	3.4925	2.8000
C4	1.5391	2.6001	2.4678		2.4678	3.1036	3.1036	3.9651	2.6573	2.7435	3.4475	1.0922	1.0898	1.0898	2.6573	3.4475	2.7435	4.0948	2.8000	3.4925	4.0948	3.4925	2.8000	4.7577	4.3055	4.3055
C5	1.5391	2.6001	2.4678	2.4678		3.1036	3.9651	3.1036	2.6573	3.4475	2.7435	2.6573	2.7435	3.4475	1.0922	1.0898	1.0898	4.0948	3.4925	2.8000	4.7577	4.3055	4.3055	4.0948	2.8000	3.4925
C6	2.6001	1.5391	3.9651	3.1036	3.1036		2.4678	2.4678	4.7577	4.3055	4.3055	4.0948	2.8000	3.4925	4.0948	3.4925	2.8000	1.0922	1.0898	1.0898	2.6573	3.4475	2.7435	2.6573	2.7435	3.4475
C7	2.6001	1.5391	3.1036	3.1036	3.9651	2.4678		2.4678	4.0948	2.8000	3.4925	4.0948	3.4925	2.8000	4.7577	4.3055	4.3055	2.6573	2.7435	3.4475	1.0922	1.0898	1.0898	2.6573	3.4475	2.7435
C8	2.6001	1.5391	3.1036	3.9651	3.1036	2.4678	2.4678		4.0948	3.4925	2.8000	4.7577	4.3055	4.3055	4.0948	2.8000	3.4925	2.6573	3.4475	2.7435	2.6573	2.7435	3.4475	1.0922	1.0898	1.0898
H9	2.1644	3.5428	1.0922	2.6573	2.6573	4.7577	4.0948	4.0948		1.7541	1.7541	2.3780	3.6586	3.0308	2.3780	3.0308	3.6586	5.6511	4.9754	4.9754	5.1264	3.8008	4.3181	5.1264	4.3181	3.8008
H10	2.1990	2.8804	1.0898	2.7435	3.4475	4.3055	2.8000	3.4925	1.7541		1.7660	3.0308	3.7755	2.5689	3.6586	3.7755	4.3348	4.9754	4.5397	4.8711	3.8008	2.2220	3.0779	4.3181	4.1387	3.0779
H11	2.1990	2.8804	1.0898	3.4475	2.7435	4.3055	3.4925	2.8000	1.7541	1.7660		3.6586	4.3348	3.7755	3.0308	2.5689	3.7755	4.9754	4.8711	4.5397	4.3181	3.0779	4.1387	3.8008	3.0779	2.2220
H12	2.1644	3.5428	2.6573	1.0922	2.6573	4.0948	4.0948	4.7577	2.3780	3.0308	3.6586		1.7541	1.7541	2.3780	3.6586	3.0308	5.1264	3.8008	4.3181	5.1264	4.3181	3.8008	5.6511	4.9754	4.9754
H13	2.1990	2.8804	3.4475	1.0898	2.7435	2.8000	3.4925	4.3055	3.6586	3.7755	4.3348	1.7541		1.7660	3.0308	3.7755	2.5689	3.8008	2.2220	3.0779	4.3181	4.1387	3.0779	4.9754	4.5397	4.8711
H14	2.1990	2.8804	2.7435	1.0898	3.4475	3.4925	2.8000	4.3055	3.0308	2.5689	3.7755	1.7541	1.7660		3.6586	4.3348	3.7755	4.3181	3.0779	4.1387	3.8008	3.0779	2.2220	4.9754	4.8711	4.5397
H15	2.1644	3.5428	2.6573	2.6573	1.0922	4.0948	4.7577	4.0948	2.3780	3.6586	3.0308	2.3780	3.0308	3.6586		1.7541	1.7541	5.1264	4.3181	3.8008	5.6511	4.9754	4.9754	5.1264	3.8008	4.3181
H16	2.1990	2.8804	2.7435	3.4475	1.0898	3.4925	4.3055	2.8000	3.0308	3.7755	2.5689	3.6586	3.7755	4.3348	1.7541		1.7660	4.3181	4.1387	3.0779	4.9754	4.5397	4.8711	3.8008	2.2220	3.0779
H17	2.1990	2.8804	3.4475	2.7435	1.0898	2.8000	4.3055	3.4925	3.6586	4.3348	3.7755	3.0308	2.5689	3.7755	1.7541	1.7660		3.8008	3.0779	2.2220	4.9754	4.8711	4.5397	4.3181	3.0779	4.1387
H18	3.5428	2.1644	4.7577	4.0948	4.0948	1.0922	2.6573	2.6573	5.6511	4.9754	4.9754	5.1264	3.8008	4.3181	5.1264	4.3181	3.8008		1.7541	1.7541	2.3780	3.6586	3.0308	2.3780	3.0308	3.6586
H19	2.8804	2.1990	4.3055	2.8000	3.4925	1.0898	2.7435	3.4475	4.9754	4.5397	4.8711	3.8008	2.2220	3.0779	4.3181	4.1387	3.0779	1.7541		1.7660	3.0308	3.7755	2.5689	3.6586	3.7755	4.3348
H20	2.8804	2.1990	4.3055	3.4925	2.8000	1.0898	3.4475	2.7435	4.9754	4.8711	4.5397	4.3181	3.0779	4.1387	3.8008	3.0779	2.2220	1.7541	1.7660		3.6586	4.3348	3.7755	3.0308	2.5689	3.7755
H21	3.5428	2.1644	4.0948	4.0948	4.7577	2.6573	1.0922	2.6573	5.1264	3.8008	4.3181	5.1264	4.3181	3.8008	5.6511	4.9754	4.9754	2.3780	3.0308	3.6586		1.7541	1.7541	2.3780	3.6586	3.0308
H22	2.8804	2.1990	2.8000	3.4925	4.3055	3.4475	1.0898	2.7435	3.8008	2.2220	3.0779	4.3181	4.1387	3.0779	4.9754	4.5397	4.8711	3.6586	3.7755	4.3348	1.7541		1.7660	3.0308	3.7755	2.5689
H23	2.8804	2.1990	3.4925	2.8000	4.3055	2.7435	1.0898	3.4475	4.3181	3.0779	4.1387	3.8008	3.0779	2.2220	4.9754	4.8711	4.5397	3.0308	2.5689	3.7755	1.7541	1.7660		3.6586	4.3348	3.7755
H24	3.5428	2.1644	4.0948	4.7577	4.0948	2.6573	2.6573	1.0922	5.1264	4.3181	3.8008	5.6511	4.9754	4.9754	5.1264	3.8008	4.3181	2.3780	3.6586	3.0308	2.3780	3.0308	3.6586		1.7541	1.7541
H25	2.8804	2.1990	3.4925	4.3055	2.8000	2.7435	3.4475	1.0898	4.3181	4.1387	3.0779	4.9754	4.5397	4.8711	3.8008	2.2220	3.0779	3.0308	3.7755	2.5689	3.6586	3.7755	4.3348	1.7541		1.7660
H26	2.8804	2.1990	2.8000	4.3055	3.4925	3.4475	2.7435	1.0898	3.8008	3.0779	2.2220	4.9754	4.8711	4.5397	4.3181	3.0779	4.1387	3.6586	4.3348	3.7755	3.0308	2.5689	3.7755	1.7541	1.7660

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.228	C1	C2	C7	112.228
C1	C2	C8	112.228	C1	C3	H9	109.509
C1	C3	H10	112.408	C1	C3	H11	112.408
C1	C4	H12	109.509	C1	C4	H13	112.408
C1	C4	H14	112.408	C1	C5	H15	109.509
C1	C5	H16	112.408	C1	C5	H17	112.408
C2	C1	C3	112.228	C2	C1	C4	112.228
C2	C1	C5	112.228	C2	C6	H18	109.509
C2	C6	H19	112.408	C2	C6	H20	112.408
C2	C7	H21	109.509	C2	C7	H22	112.408
C2	C7	H23	112.408	C2	C8	H24	109.509
C2	C8	H25	112.408	C2	C8	H26	112.408
C3	C1	C4	106.579	C3	C1	C5	106.579
C4	C1	C5	106.579	C6	C2	C7	106.579
C6	C2	C8	106.579	C7	C2	C8	106.579
H9	C3	H10	107.002	H9	C3	H11	107.002
H10	C3	H11	108.230	H12	C4	H13	107.002
H12	C4	H14	107.002	H13	C4	H14	108.230
H15	C5	H16	107.002	H15	C5	H17	107.002
H16	C5	H17	108.230	H18	C6	H19	107.002
H18	C6	H20	107.002	H19	C6	H20	108.230
H21	C7	H22	107.002	H21	C7	H23	107.002
H22	C7	H23	108.230	H24	C8	H25	107.002
H24	C8	H26	107.002	H25	C8	H26	108.230

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.128
2	C	0.128
3	C	-0.365
4	C	-0.365
5	C	-0.365
6	C	-0.365
7	C	-0.365
8	C	-0.365
9	H	0.104
10	H	0.109
11	H	0.109
12	H	0.104
13	H	0.109
14	H	0.109
15	H	0.104
16	H	0.109
17	H	0.109
18	H	0.104
19	H	0.109
20	H	0.109
21	H	0.104
22	H	0.109
23	H	0.109
24	H	0.104
25	H	0.109
26	H	0.109

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	-55.686	0.000	0.000
y	0.000	-55.686	0.000
z	0.000	0.000	-55.252

Traceless
	x	y	z
x	-0.217	0.000	0.000
y	0.000	-0.217	0.000
z	0.000	0.000	0.433

Polar
3z²-r²	0.867
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	13.775	0.000	0.000
y	0.000	13.771	0.001
z	0.000	0.001	14.851

<r²> (average value of r²) Å²

<r²>	299.191
(<r²>)^1/2	17.297

Conformer 2 (D3)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-315.726314
Energy at 298.15K	-315.746553
HF Energy	-315.726314
Nuclear repulsion energy	438.675038

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	2999	7.57
2	A	3136	2998	9.11
3	A	3134	2996	84.13
4	A	3125	2988	0.01
5	A	3117	2980	2.48
6	A	3115	2978	0.00
7	A	3063	2928	0.02
8	A	3053	2919	39.94
9	A	3050	2916	13.46
10	A	1537	1469	0.00
11	A	1535	1467	3.42
12	A	1518	1452	9.45
13	A	1512	1445	0.25
14	A	1501	1435	0.15
15	A	1490	1425	0.03
16	A	1457	1393	0.07
17	A	1425	1362	15.05
18	A	1404	1343	3.73
19	A	1297	1240	0.00
20	A	1284	1228	0.00
21	A	1222	1168	6.08
22	A	1077	1030	0.02
23	A	1032	986	0.51
24	A	983	940	0.01
25	A	951	909	0.93
26	A	947	905	0.04
27	A	903	863	0.00
28	A	655	627	0.00
29	A	483	461	0.01
30	A	408	390	0.01
31	A	401	383	0.00
32	A	386	369	0.01
33	A	327	312	0.01
34	A	303	290	0.01
35	A	286	273	0.00
36	A	260	249	0.03
37	A	115	110	0.00
38	B	3138	3000	3.60
39	B	3134	2996	101.25
40	B	3125	2988	4.35
41	B	3122	2985	140.72
42	B	3118	2981	22.53
43	B	3112	2976	2.12
44	B	3055	2921	45.68
45	B	3053	2918	36.88
46	B	3049	2915	8.06
47	B	1539	1471	5.36
48	B	1529	1461	19.78
49	B	1518	1451	8.60
50	B	1502	1436	1.06
51	B	1488	1423	2.70
52	B	1487	1421	0.05
53	B	1435	1371	26.59
54	B	1418	1355	10.33
55	B	1411	1349	8.87
56	B	1286	1229	0.02
57	B	1225	1171	6.37
58	B	1220	1166	19.15
59	B	1079	1032	0.01
60	B	1029	984	0.43
61	B	967	924	0.11
62	B	955	913	0.92
63	B	945	904	0.00
64	B	813	778	2.01
65	B	492	470	0.00
66	B	482	461	0.01
67	B	410	392	0.00
68	B	389	372	0.02
69	B	329	314	0.04
70	B	302	289	0.02
71	B	264	252	0.02
72	B	227	217	0.04

Unscaled Zero Point Vibrational Energy (zpe) 54136.1 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 51754.1 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/cc-pVTZ

A	B	C
0.07780	0.05581	0.05580

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	0.781	0.000
C2	-0.175	-0.781	0.000
C3	-1.081	1.664	-0.100
C4	0.912	1.217	1.278
C5	1.081	1.181	-1.178
C6	1.081	-1.664	-0.100
C7	-0.912	-1.217	1.278
C8	-1.081	-1.181	-1.178
H9	-0.798	2.716	-0.029
H10	-1.597	1.540	-1.051
H11	-1.795	1.472	0.699
H12	1.185	2.271	1.203
H13	0.293	1.114	2.169
H14	1.834	0.662	1.441
H15	1.236	2.261	-1.171
H16	2.065	0.719	-1.117
H17	0.648	0.930	-2.145
H18	0.798	-2.716	-0.029
H19	1.597	-1.540	-1.051
H20	1.795	-1.472	0.699
H21	-1.185	-2.271	1.203
H22	-0.293	-1.114	2.169
H23	-1.834	-0.662	1.441
H24	-1.236	-2.261	-1.171
H25	-2.065	-0.719	-1.117
H26	-0.648	-0.930	-2.145

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		1.6014	1.5384	1.5383	1.5387	2.6094	2.6091	2.6105	2.1658	2.1952	2.2016	2.1647	2.1972	2.2010	2.1652	2.1963	2.2019	3.5524	2.9176	2.8620	3.5515	2.9178	2.8630	3.5526	2.9187	2.8650
C2	1.6014		2.6094	2.6091	2.6105	1.5384	1.5383	1.5387	3.5524	2.9176	2.8620	3.5515	2.9178	2.8630	3.5526	2.9187	2.8650	2.1658	2.1952	2.2016	2.1647	2.1972	2.2010	2.1652	2.1963	2.2019
C3	1.5384	2.6094		2.4641	2.4635	3.9683	3.1979	3.0417	1.0919	1.0888	1.0888	2.6837	2.7093	3.4468	2.6216	3.4386	2.7770	4.7663	4.2820	4.3295	4.1463	3.6719	2.8899	4.0715	2.7715	3.3309
C4	1.5383	2.6091	2.4641		2.4625	3.1979	3.0406	3.9688	2.6229	3.4385	2.7796	1.0919	1.0888	1.0889	2.6828	2.7046	3.4458	4.1457	3.6733	2.8889	4.0701	2.7703	3.3307	4.7655	4.2834	4.3316
C5	1.5387	2.6105	2.4635	2.4625		3.0417	3.9688	3.2015	2.6848	2.7044	3.4466	2.6207	3.4388	2.7746	1.0919	1.0887	1.0889	4.0723	2.7715	3.3273	4.7662	4.2840	4.3305	4.1493	3.6760	2.8948
C6	2.6094	1.5384	3.9683	3.1979	3.0417		2.4641	2.4635	4.7663	4.2820	4.3295	4.1463	3.6719	2.8899	4.0715	2.7715	3.3309	1.0919	1.0888	1.0888	2.6837	2.7093	3.4468	2.6216	3.4386	2.7770
C7	2.6091	1.5383	3.1979	3.0406	3.9688	2.4641		2.4625	4.1457	3.6733	2.8889	4.0701	2.7703	3.3307	4.7655	4.2834	4.3316	2.6229	3.4385	2.7796	1.0919	1.0888	1.0889	2.6828	2.7046	3.4458
C8	2.6105	1.5387	3.0417	3.9688	3.2015	2.4635	2.4625		4.0723	2.7715	3.3273	4.7662	4.2840	4.3305	4.1493	3.6760	2.8948	2.6848	2.7044	3.4466	2.6207	3.4388	2.7746	1.0919	1.0887	1.0889
H9	2.1658	3.5524	1.0919	2.6229	2.6848	4.7663	4.1457	4.0723		1.7513	1.7523	2.3764	2.9304	3.6484	2.3769	3.6562	3.1245	5.6615	4.9889	4.9793	5.1513	4.4440	3.8266	5.1255	3.8198	4.2181
H10	2.1952	2.9176	1.0888	3.4385	2.7044	4.2820	3.6733	2.7715	1.7513		1.7630	3.6542	3.7579	4.3307	2.9257	3.7531	2.5707	4.9889	4.4359	4.8618	4.4464	4.3711	3.3339	3.8199	2.3081	2.8624
H11	2.2016	2.8620	1.0888	2.7796	3.4466	4.3295	2.8889	3.3273	1.7523	1.7630		3.1260	2.5785	3.7919	3.6480	4.3319	3.7888	4.9793	4.8618	4.6429	3.8259	3.3318	2.2595	4.2131	2.8590	3.8955
H12	2.1647	3.5515	2.6837	1.0919	2.6207	4.1463	4.0701	4.7662	2.3764	3.6542	3.1260		1.7515	1.7518	2.3745	2.9262	3.6465	5.1513	4.4464	3.8259	5.1232	3.8177	4.2158	5.6604	4.9888	4.9816
H13	2.1972	2.9178	2.7093	1.0888	3.4388	3.6719	2.7703	4.2840	2.9304	3.7579	2.5785	1.7515		1.7628	3.6553	3.7536	4.3325	4.4440	4.3711	3.3318	3.8177	2.3032	2.8647	4.9885	4.4404	4.8655
H14	2.2010	2.8630	3.4468	1.0889	2.7746	2.8899	3.3307	4.3305	3.6484	4.3307	3.7919	1.7518	1.7628		3.1213	2.5693	3.7871	3.8266	3.3339	2.2595	4.2158	2.8647	3.8997	4.9796	4.8639	4.6433
H15	2.1652	3.5526	2.6216	2.6828	1.0919	4.0715	4.7655	4.1493	2.3769	2.9257	3.6480	2.3745	3.6553	3.1213		1.7516	1.7515	5.1255	3.8199	4.2131	5.6604	4.9885	4.9796	5.1544	4.4483	3.8319
H16	2.1963	2.9187	3.4386	2.7046	1.0887	2.7715	4.2834	3.6760	3.6562	3.7531	4.3319	2.9262	3.7536	2.5693	1.7516		1.7634	3.8198	2.3081	2.8590	4.9888	4.4404	4.8639	4.4483	4.3740	3.3379
H17	2.2019	2.8650	2.7770	3.4458	1.0889	3.3309	4.3316	2.8948	3.1245	2.5707	3.7888	3.6465	4.3325	3.7871	1.7515	1.7634		4.2181	2.8624	3.8955	4.9816	4.8655	4.6433	3.8319	3.3379	2.2670
H18	3.5524	2.1658	4.7663	4.1457	4.0723	1.0919	2.6229	2.6848	5.6615	4.9889	4.9793	5.1513	4.4440	3.8266	5.1255	3.8198	4.2181		1.7513	1.7523	2.3764	2.9304	3.6484	2.3769	3.6562	3.1245
H19	2.9176	2.1952	4.2820	3.6733	2.7715	1.0888	3.4385	2.7044	4.9889	4.4359	4.8618	4.4464	4.3711	3.3339	3.8199	2.3081	2.8624	1.7513		1.7630	3.6542	3.7579	4.3307	2.9257	3.7531	2.5707
H20	2.8620	2.2016	4.3295	2.8889	3.3273	1.0888	2.7796	3.4466	4.9793	4.8618	4.6429	3.8259	3.3318	2.2595	4.2131	2.8590	3.8955	1.7523	1.7630		3.1260	2.5785	3.7919	3.6480	4.3319	3.7888
H21	3.5515	2.1647	4.1463	4.0701	4.7662	2.6837	1.0919	2.6207	5.1513	4.4464	3.8259	5.1232	3.8177	4.2158	5.6604	4.9888	4.9816	2.3764	3.6542	3.1260		1.7515	1.7518	2.3745	2.9262	3.6465
H22	2.9178	2.1972	3.6719	2.7703	4.2840	2.7093	1.0888	3.4388	4.4440	4.3711	3.3318	3.8177	2.3032	2.8647	4.9885	4.4404	4.8655	2.9304	3.7579	2.5785	1.7515		1.7628	3.6553	3.7536	4.3325
H23	2.8630	2.2010	2.8899	3.3307	4.3305	3.4468	1.0889	2.7746	3.8266	3.3339	2.2595	4.2158	2.8647	3.8997	4.9796	4.8639	4.6433	3.6484	4.3307	3.7919	1.7518	1.7628		3.1213	2.5693	3.7871
H24	3.5526	2.1652	4.0715	4.7655	4.1493	2.6216	2.6828	1.0919	5.1255	3.8199	4.2131	5.6604	4.9885	4.9796	5.1544	4.4483	3.8319	2.3769	2.9257	3.6480	2.3745	3.6553	3.1213		1.7516	1.7515
H25	2.9187	2.1963	2.7715	4.2834	3.6760	3.4386	2.7046	1.0887	3.8198	2.3081	2.8590	4.9888	4.4404	4.8639	4.4483	4.3740	3.3379	3.6562	3.7531	4.3319	2.9262	3.7536	2.5693	1.7516		1.7634
H26	2.8650	2.2019	3.3309	4.3316	2.8948	2.7770	3.4458	1.0889	4.2181	2.8624	3.8955	4.9816	4.8655	4.6433	3.8319	3.3379	2.2670	3.1245	2.5707	3.7888	3.6465	4.3325	3.7871	1.7515	1.7634

picture of tetramethylbutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.404	C1	C2	C7	112.387
C1	C2	C8	112.457	C1	C3	H9	109.683
C1	C3	H10	112.220	C1	C3	H11	112.737
C1	C4	H12	109.610	C1	C4	H13	112.387
C1	C4	H14	112.693	C1	C5	H15	109.618
C1	C5	H16	112.286	C1	C5	H17	112.733
C2	C1	C3	112.404	C2	C1	C4	112.387
C2	C1	C5	112.457	C2	C6	H18	109.683
C2	C6	H19	112.220	C2	C6	H20	112.737
C2	C7	H21	109.610	C2	C7	H22	112.387
C2	C7	H23	112.693	C2	C8	H24	109.618
C2	C8	H25	112.286	C2	C8	H26	112.733
C3	C1	C4	106.430	C3	C1	C5	106.371
C4	C1	C5	106.316	C6	C2	C7	106.430
C6	C2	C8	106.371	C7	C2	C8	106.316
H9	C3	H10	106.851	H9	C3	H11	106.936
H10	C3	H11	108.112	H12	C4	H13	106.870
H12	C4	H14	106.885	H13	C4	H14	108.088
H15	C5	H16	106.885	H15	C5	H17	106.864
H16	C5	H17	108.149	H18	C6	H19	106.851
H18	C6	H20	106.936	H19	C6	H20	108.112
H21	C7	H22	106.870	H21	C7	H23	106.885
H22	C7	H23	108.088	H24	C8	H25	106.885
H24	C8	H26	106.864	H25	C8	H26	108.149

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.109
2	C	0.109
3	C	-0.357
4	C	-0.355
5	C	-0.356
6	C	-0.357
7	C	-0.355
8	C	-0.356
9	H	0.103
10	H	0.107
11	H	0.111
12	H	0.103
13	H	0.106
14	H	0.110
15	H	0.103
16	H	0.106
17	H	0.110
18	H	0.103
19	H	0.107
20	H	0.111
21	H	0.103
22	H	0.106
23	H	0.110
24	H	0.103
25	H	0.106
26	H	0.110

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	-55.694	-0.109	0.000
y	-0.109	-55.316	0.000
z	0.000	0.000	-55.732

Traceless
	x	y	z
x	-0.170	-0.109	0.000
y	-0.109	0.397	0.000
z	0.000	0.000	-0.226

Polar
3z²-r²	-0.453
x²-y²	-0.378
xy	-0.109
xz	0.000
yz	0.000

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

	x	y	z
x	13.853	-0.256	0.000
y	-0.256	14.766	0.000
z	0.000	0.000	13.786

<r²> (average value of r²) Å²

<r²>	297.994
(<r²>)^1/2	17.263

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

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

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