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 HF/Def2TZVPP

	hartrees
Energy at 0K	-313.537052
Energy at 298.15K
HF Energy	-313.537052
Nuclear repulsion energy	437.525970

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3234	2931	0.00
2	A_1g	3187	2888	0.00
3	A_1g	1645	1491	0.00
4	A_1g	1569	1422	0.00
5	A_1g	1397	1266	0.00
6	A_1g	952	863	0.00
7	A_1g	680	616	0.00
8	A_1g	402	365	0.00
9	A_1u	3250	2946	0.00
10	A_1u	1625	1473	0.00
11	A_1u	1040	943	0.00
12	A_1u	292	265	0.00
13	A_1u	86i	78i	0.00
14	A_2g	3226	2924	0.00
15	A_2g	1596	1446	0.00
16	A_2g	1028	932	0.00
17	A_2g	170	154	0.00
18	A_2u	3225	2923	217.69
19	A_2u	3173	2876	68.50
20	A_2u	1645	1491	20.78
21	A_2u	1549	1404	20.45
22	A_2u	1312	1189	23.94
23	A_2u	846	767	1.07
24	A_2u	523	474	0.00
25	E_g	3251	2947	0.00
25	E_g	3251	2947	0.00
26	E_g	3212	2912	0.00
26	E_g	3212	2912	0.00
27	E_g	3166	2869	0.00
27	E_g	3166	2869	0.00
28	E_g	1645	1491	0.00
28	E_g	1645	1491	0.00
29	E_g	1612	1461	0.00
29	E_g	1612	1461	0.00
30	E_g	1524	1381	0.00
30	E_g	1524	1381	0.00
31	E_g	1374	1245	0.00
31	E_g	1374	1245	0.00
32	E_g	1156	1048	0.00
32	E_g	1156	1048	0.00
33	E_g	996	903	0.00
33	E_g	996	903	0.00
34	E_g	501	454	0.00
34	E_g	501	454	0.00
35	E_g	413	374	0.00
35	E_g	413	374	0.00
36	E_g	266	241	0.00
36	E_g	266	241	0.00
37	E_u	3244	2941	166.03
37	E_u	3244	2941	166.03
38	E_u	3216	2915	0.85
38	E_u	3216	2915	0.85
39	E_u	3169	2872	39.75
39	E_u	3169	2872	39.75
40	E_u	1627	1475	8.84
40	E_u	1627	1475	8.84
41	E_u	1610	1459	0.68
41	E_u	1610	1459	0.68
42	E_u	1532	1388	9.98
42	E_u	1532	1388	9.98
43	E_u	1302	1180	5.72
43	E_u	1302	1180	5.72
44	E_u	1101	998	0.85
44	E_u	1101	998	0.85
45	E_u	999	905	0.18
45	E_u	999	905	0.18
46	E_u	416	377	0.05
46	E_u	416	377	0.05
47	E_u	317	288	0.06
47	E_u	317	288	0.06
48	E_u	279	253	0.02
48	E_u	279	253	0.02

Unscaled Zero Point Vibrational Energy (zpe) 56667.5 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 51363.4 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 HF/Def2TZVPP

A	B	C
0.07799	0.05499	0.05499

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.799
C2	0.000	0.000	-0.799
C3	0.000	1.426	1.386
C4	-1.235	-0.713	1.386
C5	1.235	-0.713	1.386
C6	0.000	-1.426	-1.386
C7	-1.235	0.713	-1.386
C8	1.235	0.713	-1.386
H9	0.000	1.373	2.473
H10	-0.879	1.994	1.098
H11	0.879	1.994	1.098
H12	-1.189	-0.686	2.473
H13	-1.287	-1.758	1.098
H14	-2.166	-0.236	1.098
H15	1.189	-0.686	2.473
H16	2.166	-0.236	1.098
H17	1.287	-1.758	1.098
H18	0.000	-1.373	-2.473
H19	-0.879	-1.994	-1.098
H20	0.879	-1.994	-1.098
H21	-1.189	0.686	-2.473
H22	-1.287	1.758	-1.098
H23	-2.166	0.236	-1.098
H24	1.189	0.686	-2.473
H25	2.166	0.236	-1.098
H26	1.287	1.758	-1.098

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		1.5986	1.5416	1.5416	1.5416	2.6091	2.6091	2.6091	2.1651	2.1991	2.1991	2.1651	2.1991	2.1991	2.1651	2.1991	2.1991	3.5491	2.8888	2.8888	3.5491	2.8888	2.8888	3.5491	2.8888	2.8888
C2	1.5986		2.6091	2.6091	2.6091	1.5416	1.5416	1.5416	3.5491	2.8888	2.8888	3.5491	2.8888	2.8888	3.5491	2.8888	2.8888	2.1651	2.1991	2.1991	2.1651	2.1991	2.1991	2.1651	2.1991	2.1991
C3	1.5416	2.6091		2.4694	2.4694	3.9765	3.1169	3.1169	1.0889	1.0853	1.0853	2.6566	3.4461	2.7451	2.6566	2.7451	3.4461	4.7672	4.3165	4.3165	4.1054	2.8168	3.5035	4.1054	3.5035	2.8168
C4	1.5416	2.6091	2.4694		2.4694	3.1169	3.1169	3.9765	2.6566	2.7451	3.4461	1.0889	1.0853	1.0853	2.6566	3.4461	2.7451	4.1054	2.8168	3.5035	4.1054	3.5035	2.8168	4.7672	4.3165	4.3165
C5	1.5416	2.6091	2.4694	2.4694		3.1169	3.9765	3.1169	2.6566	3.4461	2.7451	2.6566	2.7451	3.4461	1.0889	1.0853	1.0853	4.1054	3.5035	2.8168	4.7672	4.3165	4.3165	4.1054	2.8168	3.5035
C6	2.6091	1.5416	3.9765	3.1169	3.1169		2.4694	2.4694	4.7672	4.3165	4.3165	4.1054	2.8168	3.5035	4.1054	3.5035	2.8168	1.0889	1.0853	1.0853	2.6566	3.4461	2.7451	2.6566	2.7451	3.4461
C7	2.6091	1.5416	3.1169	3.1169	3.9765	2.4694		2.4694	4.1054	2.8168	3.5035	4.1054	3.5035	2.8168	4.7672	4.3165	4.3165	2.6566	2.7451	3.4461	1.0889	1.0853	1.0853	2.6566	3.4461	2.7451
C8	2.6091	1.5416	3.1169	3.9765	3.1169	2.4694	2.4694		4.1054	3.5035	2.8168	4.7672	4.3165	4.3165	4.1054	2.8168	3.5035	2.6566	3.4461	2.7451	2.6566	2.7451	3.4461	1.0889	1.0853	1.0853
H9	2.1651	3.5491	1.0889	2.6566	2.6566	4.7672	4.1054	4.1054		1.7467	1.7467	2.3779	3.6540	3.0287	2.3779	3.0287	3.6540	5.6579	4.9858	4.9858	5.1339	3.8154	4.3285	5.1339	4.3285	3.8154
H10	2.1991	2.8888	1.0853	2.7451	3.4461	4.3165	2.8168	3.5035	1.7467		1.7574	3.0287	3.7738	2.5746	3.6540	3.7738	4.3320	4.9858	4.5518	4.8793	3.8154	2.2452	3.0928	4.3285	4.1447	3.0928
H11	2.1991	2.8888	1.0853	3.4461	2.7451	4.3165	3.5035	2.8168	1.7467	1.7574		3.6540	4.3320	3.7738	3.0287	2.5746	3.7738	4.9858	4.8793	4.5518	4.3285	3.0928	4.1447	3.8154	3.0928	2.2452
H12	2.1651	3.5491	2.6566	1.0889	2.6566	4.1054	4.1054	4.7672	2.3779	3.0287	3.6540		1.7467	1.7467	2.3779	3.6540	3.0287	5.1339	3.8154	4.3285	5.1339	4.3285	3.8154	5.6579	4.9858	4.9858
H13	2.1991	2.8888	3.4461	1.0853	2.7451	2.8168	3.5035	4.3165	3.6540	3.7738	4.3320	1.7467		1.7574	3.0287	3.7738	2.5747	3.8154	2.2452	3.0928	4.3285	4.1447	3.0928	4.9858	4.5518	4.8793
H14	2.1991	2.8888	2.7451	1.0853	3.4461	3.5035	2.8168	4.3165	3.0287	2.5746	3.7738	1.7467	1.7574		3.6540	4.3320	3.7738	4.3285	3.0928	4.1447	3.8154	3.0928	2.2452	4.9858	4.8793	4.5518
H15	2.1651	3.5491	2.6566	2.6566	1.0889	4.1054	4.7672	4.1054	2.3779	3.6540	3.0287	2.3779	3.0287	3.6540		1.7467	1.7467	5.1339	4.3285	3.8154	5.6579	4.9858	4.9858	5.1339	3.8154	4.3285
H16	2.1991	2.8888	2.7451	3.4461	1.0853	3.5035	4.3165	2.8168	3.0287	3.7738	2.5746	3.6540	3.7738	4.3320	1.7467		1.7574	4.3285	4.1447	3.0928	4.9858	4.5518	4.8793	3.8154	2.2452	3.0928
H17	2.1991	2.8888	3.4461	2.7451	1.0853	2.8168	4.3165	3.5035	3.6540	4.3320	3.7738	3.0287	2.5747	3.7738	1.7467	1.7574		3.8154	3.0928	2.2452	4.9858	4.8793	4.5518	4.3285	3.0928	4.1447
H18	3.5491	2.1651	4.7672	4.1054	4.1054	1.0889	2.6566	2.6566	5.6579	4.9858	4.9858	5.1339	3.8154	4.3285	5.1339	4.3285	3.8154		1.7467	1.7467	2.3779	3.6540	3.0287	2.3779	3.0287	3.6540
H19	2.8888	2.1991	4.3165	2.8168	3.5035	1.0853	2.7451	3.4461	4.9858	4.5518	4.8793	3.8154	2.2452	3.0928	4.3285	4.1447	3.0928	1.7467		1.7574	3.0287	3.7738	2.5746	3.6540	3.7738	4.3320
H20	2.8888	2.1991	4.3165	3.5035	2.8168	1.0853	3.4461	2.7451	4.9858	4.8793	4.5518	4.3285	3.0928	4.1447	3.8154	3.0928	2.2452	1.7467	1.7574		3.6540	4.3320	3.7738	3.0287	2.5746	3.7738
H21	3.5491	2.1651	4.1054	4.1054	4.7672	2.6566	1.0889	2.6566	5.1339	3.8154	4.3285	5.1339	4.3285	3.8154	5.6579	4.9858	4.9858	2.3779	3.0287	3.6540		1.7467	1.7467	2.3779	3.6540	3.0287
H22	2.8888	2.1991	2.8168	3.5035	4.3165	3.4461	1.0853	2.7451	3.8154	2.2452	3.0928	4.3285	4.1447	3.0928	4.9858	4.5518	4.8793	3.6540	3.7738	4.3320	1.7467		1.7574	3.0287	3.7738	2.5747
H23	2.8888	2.1991	3.5035	2.8168	4.3165	2.7451	1.0853	3.4461	4.3285	3.0928	4.1447	3.8154	3.0928	2.2452	4.9858	4.8793	4.5518	3.0287	2.5746	3.7738	1.7467	1.7574		3.6540	4.3320	3.7738
H24	3.5491	2.1651	4.1054	4.7672	4.1054	2.6566	2.6566	1.0889	5.1339	4.3285	3.8154	5.6579	4.9858	4.9858	5.1339	3.8154	4.3285	2.3779	3.6540	3.0287	2.3779	3.0287	3.6540		1.7467	1.7467
H25	2.8888	2.1991	3.5035	4.3165	2.8168	2.7451	3.4461	1.0853	4.3285	4.1447	3.0928	4.9858	4.5518	4.8793	3.8154	2.2452	3.0928	3.0287	3.7738	2.5746	3.6540	3.7738	4.3320	1.7467		1.7574
H26	2.8888	2.1991	2.8168	4.3165	3.5035	3.4461	2.7451	1.0853	3.8154	3.0928	2.2452	4.9858	4.8793	4.5518	4.3285	3.0928	4.1447	3.6540	4.3320	3.7738	3.0287	2.5747	3.7738	1.7467	1.7574

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.362	C1	C2	C7	112.362
C1	C2	C8	112.362	C1	C3	H9	109.581
C1	C3	H10	112.519	C1	C3	H11	112.519
C1	C4	H12	109.582	C1	C4	H13	112.519
C1	C4	H14	112.519	C1	C5	H15	109.582
C1	C5	H16	112.519	C1	C5	H17	112.519
C2	C1	C3	112.362	C2	C1	C4	112.362
C2	C1	C5	112.362	C2	C6	H18	109.581
C2	C6	H19	112.519	C2	C6	H20	112.519
C2	C7	H21	109.582	C2	C7	H22	112.519
C2	C7	H23	112.519	C2	C8	H24	109.582
C2	C8	H25	112.519	C2	C8	H26	112.519
C3	C1	C4	106.432	C3	C1	C5	106.432
C4	C1	C5	106.432	C6	C2	C7	106.432
C6	C2	C8	106.432	C7	C2	C8	106.432
H9	C3	H10	106.902	H9	C3	H11	106.902
H10	C3	H11	108.114	H12	C4	H13	106.902
H12	C4	H14	106.902	H13	C4	H14	108.114
H15	C5	H16	106.902	H15	C5	H17	106.902
H16	C5	H17	108.114	H18	C6	H19	106.902
H18	C6	H20	106.902	H19	C6	H20	108.114
H21	C7	H22	106.902	H21	C7	H23	106.902
H22	C7	H23	108.114	H24	C8	H25	106.902
H24	C8	H26	106.902	H25	C8	H26	108.114

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.321
2	C	0.321
3	C	-0.297
4	C	-0.297
5	C	-0.297
6	C	-0.297
7	C	-0.297
8	C	-0.297
9	H	0.062
10	H	0.064
11	H	0.064
12	H	0.062
13	H	0.064
14	H	0.064
15	H	0.062
16	H	0.064
17	H	0.064
18	H	0.062
19	H	0.064
20	H	0.064
21	H	0.062
22	H	0.064
23	H	0.064
24	H	0.062
25	H	0.064
26	H	0.064

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	-56.179	0.000	0.000
y	0.000	-56.179	0.000
z	0.000	0.000	-55.960

Traceless
	x	y	z
x	-0.109	0.000	0.000
y	0.000	-0.109	0.000
z	0.000	0.000	0.219

Polar
3z²-r²	0.437
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	13.181	0.000	0.000
y	0.000	13.181	0.000
z	0.000	0.000	14.143

<r²> (average value of r²) Å²

<r²>	300.821
(<r²>)^1/2	17.344

Conformer 2 (D3)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-313.537820
Energy at 298.15K	-313.558348
HF Energy	-313.537820
Nuclear repulsion energy	438.043926

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3243	2939	44.60
2	A	3240	2936	0.00
3	A	3238	2935	112.82
4	A	3229	2927	0.00
5	A	3215	2914	1.04
6	A	3210	2910	0.80
7	A	3182	2884	0.00
8	A	3166	2870	42.33
9	A	3163	2867	5.20
10	A	1648	1494	0.00
11	A	1641	1487	1.78
12	A	1628	1475	7.68
13	A	1615	1463	0.00
14	A	1613	1462	0.31
15	A	1608	1457	0.02
16	A	1568	1422	0.00
17	A	1533	1390	9.11
18	A	1525	1382	1.97
19	A	1399	1268	0.00
20	A	1374	1246	0.00
21	A	1304	1182	5.85
22	A	1156	1048	0.00
23	A	1102	999	0.74
24	A	1045	947	0.00
25	A	1003	909	0.16
26	A	999	905	0.00
27	A	953	864	0.00
28	A	681	617	0.00
29	A	503	456	0.01
30	A	418	379	0.01
31	A	402	364	0.00
32	A	396	359	0.02
33	A	330	299	0.03
34	A	306	277	0.01
35	A	284	257	0.00
36	A	267	242	0.03
37	A	107	97	0.00
38	B	3243	2939	44.61
39	B	3238	2935	112.81
40	B	3225	2923	3.11
41	B	3222	2921	233.60
42	B	3215	2914	1.04
43	B	3210	2910	0.80
44	B	3170	2873	56.24
45	B	3166	2870	42.34
46	B	3163	2867	5.20
47	B	1641	1487	1.78
48	B	1640	1487	17.41
49	B	1628	1475	7.68
50	B	1613	1462	0.31
51	B	1608	1457	0.02
52	B	1602	1452	1.58
53	B	1549	1404	17.26
54	B	1533	1390	9.11
55	B	1525	1382	1.97
56	B	1374	1246	0.00
57	B	1312	1189	20.09
58	B	1304	1182	5.85
59	B	1156	1048	0.00
60	B	1102	999	0.74
61	B	1033	936	0.00
62	B	1003	909	0.16
63	B	999	905	0.00
64	B	847	768	0.75
65	B	519	470	0.01
66	B	503	456	0.01
67	B	418	379	0.01
68	B	396	359	0.02
69	B	330	299	0.03
70	B	306	277	0.01
71	B	267	242	0.03
72	B	233	211	0.01

Unscaled Zero Point Vibrational Energy (zpe) 56788.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 51472.8 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 HF/Def2TZVPP

A	B	C
0.07783	0.05529	0.05529

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.177	0.788	0.000
C2	-0.177	-0.788	0.000
C3	-1.078	1.681	-0.093
C4	0.922	1.233	1.276
C5	1.078	1.197	-1.183
C6	1.078	-1.681	-0.093
C7	-0.922	-1.233	1.276
C8	-1.078	-1.197	-1.183
H9	-0.789	2.724	-0.027
H10	-1.602	1.565	-1.031
H11	-1.784	1.504	0.705
H12	1.189	2.281	1.196
H13	0.317	1.136	2.166
H14	1.842	0.691	1.440
H15	1.232	2.271	-1.171
H16	2.058	0.745	-1.135
H17	0.649	0.957	-2.145
H18	0.789	-2.724	-0.027
H19	1.602	-1.565	-1.031
H20	1.784	-1.504	0.705
H21	-1.189	-2.281	1.196
H22	-0.317	-1.136	2.166
H23	-1.842	-0.691	1.440
H24	-1.232	-2.271	-1.171
H25	-2.058	-0.745	-1.135
H26	-0.649	-0.957	-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		1.6147	1.5431	1.5431	1.5433	2.6299	2.6299	2.6296	2.1642	2.1979	2.2033	2.1644	2.1981	2.2032	2.1643	2.1979	2.2032	3.5652	2.9379	2.8868	3.5654	2.9386	2.8863	3.5650	2.9378	2.8858
C2	1.6147		2.6299	2.6299	2.6296	1.5431	1.5431	1.5433	3.5652	2.9379	2.8868	3.5654	2.9386	2.8863	3.5650	2.9378	2.8858	2.1642	2.1979	2.2033	2.1644	2.1981	2.2032	2.1643	2.1979	2.2032
C3	1.5431	2.6299		2.4649	2.4649	3.9942	3.2230	3.0774	1.0848	1.0804	1.0802	2.6765	2.7103	3.4433	2.6167	3.4353	2.7785	4.7852	4.3129	4.3559	4.1676	3.6903	2.9249	4.0989	2.8158	3.3695
C4	1.5431	2.6299	2.4649		2.4648	3.2230	3.0784	3.9941	2.6172	3.4354	2.7786	1.0848	1.0804	1.0802	2.6763	2.7096	3.4431	4.1681	3.6895	2.9254	4.0998	2.8173	3.3706	4.7854	4.3130	4.3550
C5	1.5433	2.6296	2.4649	2.4648		3.0774	3.9941	3.2221	2.6757	2.7101	3.4434	2.6169	3.4355	2.7785	1.0848	1.0803	1.0802	4.0984	2.8152	3.3704	4.7852	4.3137	4.3555	4.1666	3.6894	2.9236
C6	2.6299	1.5431	3.9942	3.2230	3.0774		2.4649	2.4649	4.7852	4.3129	4.3559	4.1676	3.6903	2.9249	4.0989	2.8158	3.3695	1.0848	1.0804	1.0802	2.6765	2.7103	3.4433	2.6167	3.4353	2.7785
C7	2.6299	1.5431	3.2230	3.0784	3.9941	2.4649		2.4648	4.1681	3.6895	2.9254	4.0998	2.8173	3.3706	4.7854	4.3130	4.3550	2.6172	3.4354	2.7786	1.0848	1.0804	1.0802	2.6763	2.7096	3.4431
C8	2.6296	1.5433	3.0774	3.9941	3.2221	2.4649	2.4648		4.0984	2.8152	3.3704	4.7852	4.3137	4.3555	4.1666	3.6894	2.9236	2.6757	2.7101	3.4434	2.6169	3.4355	2.7785	1.0848	1.0803	1.0802
H9	2.1642	3.5652	1.0848	2.6172	2.6757	4.7852	4.1681	4.0984		1.7357	1.7366	2.3677	2.9247	3.6343	2.3663	3.6408	3.1113	5.6727	5.0125	5.0036	5.1679	4.4648	3.8625	5.1435	3.8564	4.2494
H10	2.1979	2.9379	1.0804	3.4354	2.7101	4.3129	3.6895	2.8152	1.7357		1.7468	3.6417	3.7531	4.3275	2.9237	3.7527	2.5845	5.0125	4.4794	4.8887	4.4631	4.3781	3.3539	3.8561	2.3566	2.9171
H11	2.2033	2.8868	1.0802	2.7786	3.4434	4.3559	2.9254	3.3704	1.7366	1.7468		3.1122	2.5850	3.7877	3.6338	4.3275	3.7876	5.0036	4.8887	4.6668	3.8625	3.3550	2.3147	4.2513	2.9183	3.9330
H12	2.1644	3.5654	2.6765	1.0848	2.6169	4.1676	4.0998	4.7852	2.3677	3.6417	3.1122		1.7359	1.7362	2.3673	2.9234	3.6341	5.1679	4.4631	3.8625	5.1448	3.8582	4.2515	5.6728	5.0132	5.0024
H13	2.1981	2.9386	2.7103	1.0804	3.4355	3.6903	2.8173	4.3137	2.9247	3.7531	2.5850	1.7359		1.7467	3.6415	3.7524	4.3276	4.4648	4.3781	3.3550	3.8582	2.3590	2.9193	5.0140	4.4802	4.8887
H14	2.2032	2.8863	3.4433	1.0802	2.7785	2.9249	3.3706	4.3555	3.6343	4.3275	3.7877	1.7362	1.7467		3.1123	2.5841	3.7875	3.8625	3.3539	2.3147	4.2515	2.9193	3.9334	5.0030	4.8884	4.6657
H15	2.1643	3.5650	2.6167	2.6763	1.0848	4.0989	4.7854	4.1666	2.3663	2.9237	3.6338	2.3673	3.6415	3.1123		1.7360	1.7362	5.1435	3.8561	4.2513	5.6728	5.0140	5.0030	5.1664	4.4629	3.8604
H16	2.1979	2.9378	3.4353	2.7096	1.0803	2.8158	4.3130	3.6894	3.6408	3.7527	4.3275	2.9234	3.7524	2.5841	1.7360		1.7471	3.8564	2.3566	2.9183	5.0132	4.4802	4.8884	4.4629	4.3779	3.3536
H17	2.2032	2.8858	2.7785	3.4431	1.0802	3.3695	4.3550	2.9236	3.1113	2.5845	3.7876	3.6341	4.3276	3.7875	1.7362	1.7471		4.2494	2.9171	3.9330	5.0024	4.8887	4.6657	3.8604	3.3536	2.3124
H18	3.5652	2.1642	4.7852	4.1681	4.0984	1.0848	2.6172	2.6757	5.6727	5.0125	5.0036	5.1679	4.4648	3.8625	5.1435	3.8564	4.2494		1.7357	1.7366	2.3677	2.9247	3.6343	2.3663	3.6408	3.1113
H19	2.9379	2.1979	4.3129	3.6895	2.8152	1.0804	3.4354	2.7101	5.0125	4.4794	4.8887	4.4631	4.3781	3.3539	3.8561	2.3566	2.9171	1.7357		1.7468	3.6417	3.7531	4.3275	2.9237	3.7527	2.5845
H20	2.8868	2.2033	4.3559	2.9254	3.3704	1.0802	2.7786	3.4434	5.0036	4.8887	4.6668	3.8625	3.3550	2.3147	4.2513	2.9183	3.9330	1.7366	1.7468		3.1122	2.5850	3.7877	3.6338	4.3275	3.7876
H21	3.5654	2.1644	4.1676	4.0998	4.7852	2.6765	1.0848	2.6169	5.1679	4.4631	3.8625	5.1448	3.8582	4.2515	5.6728	5.0132	5.0024	2.3677	3.6417	3.1122		1.7359	1.7362	2.3673	2.9234	3.6341
H22	2.9386	2.1981	3.6903	2.8173	4.3137	2.7103	1.0804	3.4355	4.4648	4.3781	3.3550	3.8582	2.3590	2.9193	5.0140	4.4802	4.8887	2.9247	3.7531	2.5850	1.7359		1.7467	3.6415	3.7524	4.3276
H23	2.8863	2.2032	2.9249	3.3706	4.3555	3.4433	1.0802	2.7785	3.8625	3.3539	2.3147	4.2515	2.9193	3.9334	5.0030	4.8884	4.6657	3.6343	4.3275	3.7877	1.7362	1.7467		3.1123	2.5841	3.7875
H24	3.5650	2.1643	4.0989	4.7854	4.1666	2.6167	2.6763	1.0848	5.1435	3.8561	4.2513	5.6728	5.0140	5.0030	5.1664	4.4629	3.8604	2.3663	2.9237	3.6338	2.3673	3.6415	3.1123		1.7360	1.7362
H25	2.9378	2.1979	2.8158	4.3130	3.6894	3.4353	2.7096	1.0803	3.8564	2.3566	2.9183	5.0132	4.4802	4.8884	4.4629	4.3779	3.3536	3.6408	3.7527	4.3275	2.9234	3.7524	2.5841	1.7360		1.7471
H26	2.8858	2.2032	3.3695	4.3550	2.9236	2.7785	3.4431	1.0802	4.2494	2.9171	3.9330	5.0024	4.8887	4.6657	3.8604	3.3536	2.3124	3.1113	2.5845	3.7876	3.6341	4.3276	3.7875	1.7362	1.7471

picture of tetramethylbutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.762	C1	C2	C7	112.765
C1	C2	C8	112.732	C1	C3	H9	109.646
C1	C3	H10	112.614	C1	C3	H11	113.072
C1	C4	H12	109.664	C1	C4	H13	112.638
C1	C4	H14	113.065	C1	C5	H15	109.644
C1	C5	H16	112.613	C1	C5	H17	113.052
C2	C1	C3	112.762	C2	C1	C4	112.765
C2	C1	C5	112.732	C2	C6	H18	109.646
C2	C6	H19	112.614	C2	C6	H20	113.072
C2	C7	H21	109.664	C2	C7	H22	112.638
C2	C7	H23	113.065	C2	C8	H24	109.644
C2	C8	H25	112.613	C2	C8	H26	113.052
C3	C1	C4	106.005	C3	C1	C5	106.000
C4	C1	C5	105.992	C6	C2	C7	106.005
C6	C2	C8	106.000	C7	C2	C8	105.992
H9	C3	H10	106.573	H9	C3	H11	106.666
H10	C3	H11	107.900	H12	C4	H13	106.590
H12	C4	H14	106.630	H13	C4	H14	107.882
H15	C5	H16	106.606	H15	C5	H17	106.629
H16	C5	H17	107.928	H18	C6	H19	106.573
H18	C6	H20	106.666	H19	C6	H20	107.900
H21	C7	H22	106.590	H21	C7	H23	106.630
H22	C7	H23	107.882	H24	C8	H25	106.606
H24	C8	H26	106.629	H25	C8	H26	107.928

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.303
2	C	0.303
3	C	-0.289
4	C	-0.289
5	C	-0.289
6	C	-0.289
7	C	-0.289
8	C	-0.289
9	H	0.063
10	H	0.065
11	H	0.060
12	H	0.063
13	H	0.065
14	H	0.060
15	H	0.063
16	H	0.065
17	H	0.060
18	H	0.063
19	H	0.065
20	H	0.060
21	H	0.063
22	H	0.065
23	H	0.060
24	H	0.063
25	H	0.065
26	H	0.060

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	-56.204	0.051	0.000
y	0.051	-55.973	0.000
z	0.000	0.000	-56.215

Traceless
	x	y	z
x	-0.110	0.051	0.000
y	0.051	0.236	0.000
z	0.000	0.000	-0.126

Polar
3z²-r²	-0.253
x²-y²	-0.231
xy	0.051
xz	0.000
yz	0.000

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

	x	y	z
x	13.225	0.191	0.000
y	0.191	14.090	0.000
z	0.000	0.000	13.185

<r²> (average value of r²) Å²

<r²>	299.908
(<r²>)^1/2	17.318

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

using model chemistry: HF/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: HF/Def2TZVPP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

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