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 MP2/TZVP

	hartrees
Energy at 0K	-314.766907
Energy at 298.15K
HF Energy	-313.520032
Nuclear repulsion energy	438.953041

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3160	2995	0.00
2	A_1g	3084	2923	0.00
3	A_1g	1546	1465	0.00
4	A_1g	1459	1383	0.00
5	A_1g	1308	1240	0.00
6	A_1g	915	868	0.00
7	A_1g	662	628	0.00
8	A_1g	390	370	0.00
9	A_1u	3182	3016	0.00
10	A_1u	1517	1438	0.00
11	A_1u	975	924	0.00
12	A_1u	262	248	0.00
13	A_1u	130i	123i	0.00
14	A_2g	3164	2999	0.00
15	A_2g	1486	1409	0.00
16	A_2g	961	911	0.00
17	A_2g	60	57	0.00
18	A_2u	3156	2992	135.93
19	A_2u	3073	2913	46.19
20	A_2u	1545	1465	25.12
21	A_2u	1436	1361	29.20
22	A_2u	1223	1159	17.42
23	A_2u	820	777	2.37
24	A_2u	488	462	0.03
25	E_g	3180	3015	0.00
25	E_g	3180	3015	0.00
26	E_g	3149	2985	0.00
26	E_g	3149	2985	0.00
27	E_g	3071	2911	0.00
27	E_g	3071	2911	0.00
28	E_g	1538	1458	0.00
28	E_g	1538	1458	0.00
29	E_g	1507	1428	0.00
29	E_g	1507	1428	0.00
30	E_g	1410	1336	0.00
30	E_g	1410	1336	0.00
31	E_g	1296	1228	0.00
31	E_g	1296	1228	0.00
32	E_g	1080	1023	0.00
32	E_g	1080	1023	0.00
33	E_g	953	903	0.00
33	E_g	953	903	0.00
34	E_g	473	448	0.00
34	E_g	473	448	0.00
35	E_g	396	375	0.00
35	E_g	396	375	0.00
36	E_g	230	218	0.00
36	E_g	230	218	0.00
37	E_u	3174	3009	92.57
37	E_u	3174	3009	92.57
38	E_u	3152	2988	2.00
38	E_u	3152	2988	2.00
39	E_u	3075	2914	41.73
39	E_u	3075	2914	41.73
40	E_u	1522	1442	11.81
40	E_u	1522	1442	11.81
41	E_u	1504	1425	0.63
41	E_u	1504	1425	0.63
42	E_u	1418	1344	14.39
42	E_u	1418	1344	14.39
43	E_u	1232	1167	3.36
43	E_u	1232	1167	3.36
44	E_u	1030	977	0.23
44	E_u	1030	977	0.23
45	E_u	962	912	0.52
45	E_u	962	912	0.52
46	E_u	391	371	0.00
46	E_u	391	371	0.00
47	E_u	308	292	0.00
47	E_u	308	292	0.00
48	E_u	249	236	0.04
48	E_u	249	236	0.04

Unscaled Zero Point Vibrational Energy (zpe) 54166.2 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 51344.2 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 MP2/TZVP

A	B	C
0.07831	0.05574	0.05574

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

Geometric Data calculated at MP2/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.784
C2	0.000	0.000	-0.784
C3	0.000	1.426	1.348
C4	-1.235	-0.713	1.348
C5	1.235	-0.713	1.348
C6	0.000	-1.426	-1.348
C7	-1.235	0.713	-1.348
C8	1.235	0.713	-1.348
H9	0.000	1.382	2.440
H10	-0.885	1.987	1.045
H11	0.885	1.987	1.045
H12	-1.197	-0.691	2.440
H13	-1.278	-1.760	1.045
H14	-2.163	-0.227	1.045
H15	1.197	-0.691	2.440
H16	2.163	-0.227	1.045
H17	1.278	-1.760	1.045
H18	0.000	-1.382	-2.440
H19	-0.885	-1.987	-1.045
H20	0.885	-1.987	-1.045
H21	-1.197	0.691	-2.440
H22	-1.278	1.760	-1.045
H23	-2.163	0.227	-1.045
H24	1.197	0.691	-2.440
H25	2.163	0.227	-1.045
H26	1.278	1.760	-1.045

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		1.5682	1.5339	1.5339	1.5339	2.5653	2.5653	2.5653	2.1568	2.1909	2.1909	2.1568	2.1909	2.1909	2.1568	2.1909	2.1909	3.5077	2.8423	2.8423	3.5077	2.8423	2.8423	3.5077	2.8423	2.8423
C2	1.5682		2.5653	2.5653	2.5653	1.5339	1.5339	1.5339	3.5077	2.8423	2.8423	3.5077	2.8423	2.8423	3.5077	2.8423	2.8423	2.1568	2.1909	2.1909	2.1568	2.1909	2.1909	2.1568	2.1909	2.1909
C3	1.5339	2.5653		2.4707	2.4707	3.9252	3.0501	3.0501	1.0928	1.0907	1.0907	2.6661	3.4467	2.7394	2.6661	2.7394	3.4467	4.7155	4.2618	4.2618	4.0400	2.7337	3.4421	4.0400	3.4421	2.7337
C4	1.5339	2.5653	2.4707		2.4707	3.0501	3.0501	3.9252	2.6661	2.7394	3.4467	1.0928	1.0907	1.0907	2.6661	3.4467	2.7394	4.0400	2.7337	3.4421	4.0400	3.4421	2.7337	4.7155	4.2618	4.2618
C5	1.5339	2.5653	2.4707	2.4707		3.0501	3.9252	3.0501	2.6661	3.4467	2.7394	2.6661	2.7394	3.4467	1.0928	1.0907	1.0907	4.0400	3.4421	2.7337	4.7155	4.2618	4.2618	4.0400	2.7337	3.4421
C6	2.5653	1.5339	3.9252	3.0501	3.0501		2.4707	2.4707	4.7155	4.2618	4.2618	4.0400	2.7337	3.4421	4.0400	3.4421	2.7337	1.0928	1.0907	1.0907	2.6661	3.4467	2.7394	2.6661	2.7394	3.4467
C7	2.5653	1.5339	3.0501	3.0501	3.9252	2.4707		2.4707	4.0400	2.7337	3.4421	4.0400	3.4421	2.7337	4.7155	4.2618	4.2618	2.6661	2.7394	3.4467	1.0928	1.0907	1.0907	2.6661	3.4467	2.7394
C8	2.5653	1.5339	3.0501	3.9252	3.0501	2.4707	2.4707		4.0400	3.4421	2.7337	4.7155	4.2618	4.2618	4.0400	2.7337	3.4421	2.6661	3.4467	2.7394	2.6661	2.7394	3.4467	1.0928	1.0907	1.0907
H9	2.1568	3.5077	1.0928	2.6661	2.6661	4.7155	4.0400	4.0400		1.7591	1.7591	2.3936	3.6676	3.0352	2.3936	3.0352	3.6676	5.6082	4.9276	4.9276	5.0718	3.7315	4.2618	5.0718	4.2618	3.7315
H10	2.1909	2.8423	1.0907	2.7394	3.4467	4.2618	2.7337	3.4421	1.7591		1.7708	3.0352	3.7676	2.5559	3.6676	3.7676	4.3267	4.9276	4.4902	4.8268	3.7315	2.1395	3.0172	4.2618	4.0945	3.0172
H11	2.1909	2.8423	1.0907	3.4467	2.7394	4.2618	3.4421	2.7337	1.7591	1.7708		3.6676	4.3267	3.7676	3.0352	2.5559	3.7676	4.9276	4.8268	4.4902	4.2618	3.0172	4.0945	3.7315	3.0172	2.1395
H12	2.1568	3.5077	2.6661	1.0928	2.6661	4.0400	4.0400	4.7155	2.3936	3.0352	3.6676		1.7591	1.7591	2.3936	3.6676	3.0352	5.0718	3.7315	4.2618	5.0718	4.2618	3.7315	5.6082	4.9276	4.9276
H13	2.1909	2.8423	3.4467	1.0907	2.7394	2.7337	3.4421	4.2618	3.6676	3.7676	4.3267	1.7591		1.7708	3.0352	3.7676	2.5559	3.7315	2.1395	3.0172	4.2618	4.0945	3.0172	4.9276	4.4902	4.8268
H14	2.1909	2.8423	2.7394	1.0907	3.4467	3.4421	2.7337	4.2618	3.0352	2.5559	3.7676	1.7591	1.7708		3.6676	4.3267	3.7676	4.2618	3.0172	4.0945	3.7315	3.0172	2.1395	4.9276	4.8268	4.4902
H15	2.1568	3.5077	2.6661	2.6661	1.0928	4.0400	4.7155	4.0400	2.3936	3.6676	3.0352	2.3936	3.0352	3.6676		1.7591	1.7591	5.0718	4.2618	3.7315	5.6082	4.9276	4.9276	5.0718	3.7315	4.2618
H16	2.1909	2.8423	2.7394	3.4467	1.0907	3.4421	4.2618	2.7337	3.0352	3.7676	2.5559	3.6676	3.7676	4.3267	1.7591		1.7708	4.2618	4.0945	3.0172	4.9276	4.4902	4.8268	3.7315	2.1395	3.0172
H17	2.1909	2.8423	3.4467	2.7394	1.0907	2.7337	4.2618	3.4421	3.6676	4.3267	3.7676	3.0352	2.5559	3.7676	1.7591	1.7708		3.7315	3.0172	2.1395	4.9276	4.8268	4.4902	4.2618	3.0172	4.0945
H18	3.5077	2.1568	4.7155	4.0400	4.0400	1.0928	2.6661	2.6661	5.6082	4.9276	4.9276	5.0718	3.7315	4.2618	5.0718	4.2618	3.7315		1.7591	1.7591	2.3936	3.6676	3.0352	2.3936	3.0352	3.6676
H19	2.8423	2.1909	4.2618	2.7337	3.4421	1.0907	2.7394	3.4467	4.9276	4.4902	4.8268	3.7315	2.1395	3.0172	4.2618	4.0945	3.0172	1.7591		1.7708	3.0352	3.7676	2.5559	3.6676	3.7676	4.3267
H20	2.8423	2.1909	4.2618	3.4421	2.7337	1.0907	3.4467	2.7394	4.9276	4.8268	4.4902	4.2618	3.0172	4.0945	3.7315	3.0172	2.1395	1.7591	1.7708		3.6676	4.3267	3.7676	3.0352	2.5559	3.7676
H21	3.5077	2.1568	4.0400	4.0400	4.7155	2.6661	1.0928	2.6661	5.0718	3.7315	4.2618	5.0718	4.2618	3.7315	5.6082	4.9276	4.9276	2.3936	3.0352	3.6676		1.7591	1.7591	2.3936	3.6676	3.0352
H22	2.8423	2.1909	2.7337	3.4421	4.2618	3.4467	1.0907	2.7394	3.7315	2.1395	3.0172	4.2618	4.0945	3.0172	4.9276	4.4902	4.8268	3.6676	3.7676	4.3267	1.7591		1.7708	3.0352	3.7676	2.5559
H23	2.8423	2.1909	3.4421	2.7337	4.2618	2.7394	1.0907	3.4467	4.2618	3.0172	4.0945	3.7315	3.0172	2.1395	4.9276	4.8268	4.4902	3.0352	2.5559	3.7676	1.7591	1.7708		3.6676	4.3267	3.7676
H24	3.5077	2.1568	4.0400	4.7155	4.0400	2.6661	2.6661	1.0928	5.0718	4.2618	3.7315	5.6082	4.9276	4.9276	5.0718	3.7315	4.2618	2.3936	3.6676	3.0352	2.3936	3.0352	3.6676		1.7591	1.7591
H25	2.8423	2.1909	3.4421	4.2618	2.7337	2.7394	3.4467	1.0907	4.2618	4.0945	3.0172	4.9276	4.4902	4.8268	3.7315	2.1395	3.0172	3.0352	3.7676	2.5559	3.6676	3.7676	4.3267	1.7591		1.7708
H26	2.8423	2.1909	2.7337	4.2618	3.4421	3.4467	2.7394	1.0907	3.7315	3.0172	2.1395	4.9276	4.8268	4.4902	4.2618	3.0172	4.0945	3.6676	4.3267	3.7676	3.0352	2.5559	3.7676	1.7591	1.7708

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.571	C1	C2	C7	111.571
C1	C2	C8	111.571	C1	C3	H9	109.239
C1	C3	H10	112.077	C1	C3	H11	112.077
C1	C4	H12	109.239	C1	C4	H13	112.077
C1	C4	H14	112.077	C1	C5	H15	109.239
C1	C5	H16	112.077	C1	C5	H17	112.077
C2	C1	C3	111.571	C2	C1	C4	111.571
C2	C1	C5	111.571	C2	C6	H18	109.239
C2	C6	H19	112.077	C2	C6	H20	112.077
C2	C7	H21	109.239	C2	C7	H22	112.077
C2	C7	H23	112.077	C2	C8	H24	109.239
C2	C8	H25	112.077	C2	C8	H26	112.077
C3	C1	C4	107.293	C3	C1	C5	107.293
C4	C1	C5	107.293	C6	C2	C7	107.293
C6	C2	C8	107.293	C7	C2	C8	107.293
H9	C3	H10	107.342	H9	C3	H11	107.342
H10	C3	H11	108.545	H12	C4	H13	107.342
H12	C4	H14	107.342	H13	C4	H14	108.545
H15	C5	H16	107.342	H15	C5	H17	107.342
H16	C5	H17	108.545	H18	C6	H19	107.342
H18	C6	H20	107.342	H19	C6	H20	108.545
H21	C7	H22	107.342	H21	C7	H23	107.342
H22	C7	H23	108.545	H24	C8	H25	107.342
H24	C8	H26	107.342	H25	C8	H26	108.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at MP2/TZVP

	hartrees
Energy at 0K	-314.768981
Energy at 298.15K	-314.789240
HF Energy	-313.520693
Nuclear repulsion energy	439.769786

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 MP2/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3004	24.49
2	A	3168	3003	0.00
3	A	3166	3001	61.58
4	A	3155	2991	0.00
5	A	3150	2986	2.02
6	A	3146	2982	0.54
7	A	3076	2916	0.00
8	A	3069	2909	39.04
9	A	3066	2906	7.39
10	A	1551	1470	0.00
11	A	1538	1458	4.52
12	A	1525	1446	6.69
13	A	1512	1433	0.48
14	A	1508	1430	0.00
15	A	1504	1426	0.02
16	A	1458	1382	0.00
17	A	1421	1347	13.58
18	A	1412	1338	2.54
19	A	1311	1243	0.00
20	A	1296	1229	0.00
21	A	1235	1171	3.43
22	A	1081	1025	0.00
23	A	1035	981	0.20
24	A	988	936	0.00
25	A	969	919	0.51
26	A	958	909	0.02
27	A	918	870	0.00
28	A	664	630	0.00
29	A	477	452	0.01
30	A	394	374	0.04
31	A	390	370	0.00
32	A	378	358	0.00
33	A	328	311	0.01
34	A	304	288	0.05
35	A	288	273	0.00
36	A	264	250	0.01
37	A	136	129	0.00
38	B	3170	3004	24.30
39	B	3166	3001	61.78
40	B	3160	2995	6.72
41	B	3152	2988	144.59
42	B	3150	2986	2.02
43	B	3146	2982	0.55
44	B	3069	2909	39.05
45	B	3068	2908	36.13
46	B	3066	2906	7.38
47	B	1538	1458	4.55
48	B	1536	1456	18.74
49	B	1525	1446	6.67
50	B	1512	1433	0.48
51	B	1504	1426	0.02
52	B	1498	1420	2.19
53	B	1435	1361	23.40
54	B	1421	1347	13.59
55	B	1412	1338	2.54
56	B	1296	1229	0.00
57	B	1235	1170	3.43
58	B	1224	1160	12.67
59	B	1081	1024	0.00
60	B	1035	981	0.20
61	B	973	922	0.00
62	B	969	919	0.51
63	B	958	909	0.02
64	B	821	778	1.66
65	B	484	458	0.07
66	B	477	452	0.01
67	B	394	374	0.04
68	B	377	358	0.00
69	B	328	310	0.01
70	B	304	288	0.05
71	B	264	250	0.01
72	B	249	236	0.05

Unscaled Zero Point Vibrational Energy (zpe) 54502.7 cm^-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 51663.1 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 MP2/TZVP

A	B	C
0.07804	0.05624	0.05624

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

Geometric Data calculated at MP2/TZVP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.171	0.763	0.000
C2	-0.171	-0.763	0.000
C3	-1.096	1.620	-0.127
C4	0.881	1.176	1.296
C5	1.096	1.128	-1.170
C6	1.096	-1.620	-0.127
C7	-0.881	-1.176	1.296
C8	-1.096	-1.128	-1.170
H9	-0.826	2.674	-0.052
H10	-1.588	1.477	-1.089
H11	-1.816	1.407	0.663
H12	1.168	2.227	1.231
H13	0.234	1.068	2.167
H14	1.790	0.598	1.470
H15	1.253	2.207	-1.180
H16	2.073	0.655	-1.077
H17	0.667	0.849	-2.133
H18	0.826	-2.674	-0.052
H19	1.588	-1.477	-1.089
H20	1.816	-1.407	0.663
H21	-1.168	-2.227	1.231
H22	-0.234	-1.068	2.167
H23	-1.790	-0.598	1.470
H24	-1.253	-2.207	-1.180
H25	-2.073	-0.655	-1.077
H26	-0.667	-0.849	-2.133

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		1.5640	1.5346	1.5341	1.5351	2.5589	2.5588	2.5590	2.1565	2.1889	2.1916	2.1567	2.1888	2.1921	2.1563	2.1884	2.1917	3.4997	2.8655	2.8025	3.4998	2.8657	2.8031	3.4994	2.8650	2.8022
C2	1.5640		2.5589	2.5588	2.5590	1.5346	1.5341	1.5351	3.4997	2.8655	2.8025	3.4998	2.8657	2.8031	3.4994	2.8650	2.8022	2.1565	2.1889	2.1916	2.1567	2.1888	2.1921	2.1563	2.1884	2.1917
C3	1.5346	2.5589		2.4753	2.4762	3.9109	3.1446	2.9386	1.0913	1.0902	1.0901	2.7087	2.7078	3.4520	2.6403	3.4458	2.7793	4.7050	4.2091	4.2735	4.0798	3.6371	2.8196	3.9725	2.6519	3.2100
C4	1.5341	2.5588	2.4753		2.4758	3.1446	2.9391	3.9109	2.6409	3.4459	2.7794	1.0913	1.0897	1.0909	2.7079	2.7069	3.4514	4.0803	3.6371	2.8195	3.9732	2.6533	3.2109	4.7047	4.2085	4.2728
C5	1.5351	2.5590	2.4762	2.4758		2.9386	3.9109	3.1444	2.7083	2.7077	3.4519	2.6412	3.4464	2.7801	1.0913	1.0894	1.0905	3.9721	2.6518	3.2100	4.7054	4.2099	4.2744	4.0791	3.6366	2.8180
C6	2.5589	1.5346	3.9109	3.1446	2.9386		2.4753	2.4762	4.7050	4.2091	4.2735	4.0798	3.6371	2.8196	3.9725	2.6519	3.2100	1.0913	1.0902	1.0901	2.7087	2.7078	3.4520	2.6403	3.4458	2.7793
C7	2.5588	1.5341	3.1446	2.9391	3.9109	2.4753		2.4758	4.0803	3.6371	2.8195	3.9732	2.6533	3.2109	4.7047	4.2085	4.2728	2.6409	3.4459	2.7794	1.0913	1.0897	1.0909	2.7079	2.7069	3.4514
C8	2.5590	1.5351	2.9386	3.9109	3.1444	2.4762	2.4758		3.9721	2.6518	3.2100	4.7054	4.2099	4.2744	4.0791	3.6366	2.8180	2.7083	2.7077	3.4519	2.6412	3.4464	2.7801	1.0913	1.0894	1.0905
H9	2.1565	3.4997	1.0913	2.6409	2.7083	4.7050	4.0803	3.9721		1.7580	1.7601	2.4129	2.9369	3.6696	2.4110	3.6787	3.1449	5.5981	4.9128	4.9143	5.0781	4.3911	3.7357	5.0287	3.7002	4.0953
H10	2.1889	2.8655	1.0902	3.4459	2.7077	4.2091	3.6371	2.6518	1.7580		1.7684	3.6799	3.7532	4.3275	2.9352	3.7521	2.5630	4.9128	4.3375	4.7933	4.3903	4.3486	3.3006	3.7006	2.1862	2.7110
H11	2.1916	2.8025	1.0901	2.7794	3.4519	4.2735	2.8195	3.2100	1.7601	1.7684		3.1464	2.5646	3.7820	3.6684	4.3265	3.7808	4.9143	4.7933	4.5945	3.7347	3.3001	2.1617	4.0963	2.7109	3.7724
H12	2.1567	3.4998	2.7087	1.0913	2.6412	4.0798	3.9732	4.7054	2.4129	3.6799	3.1464		1.7582	1.7595	2.4121	2.9355	3.6693	5.0781	4.3903	3.7347	5.0298	3.7019	4.0975	5.5981	4.9131	4.9137
H13	2.1888	2.8657	2.7078	1.0897	3.4464	3.6371	2.6533	4.2099	2.9369	3.7532	2.5646	1.7582		1.7680	3.6790	3.7519	4.3270	4.3911	4.3486	3.3001	3.7019	2.1877	2.7128	4.9136	4.3379	4.7934
H14	2.1921	2.8031	3.4520	1.0909	2.7801	2.8196	3.2109	4.2744	3.6696	4.3275	3.7820	1.7595	1.7680		3.1461	2.5636	3.7820	3.7357	3.3006	2.1617	4.0975	2.7128	3.7738	4.9144	4.7934	4.5944
H15	2.1563	3.4994	2.6403	2.7079	1.0913	3.9725	4.7047	4.0791	2.4110	2.9352	3.6684	2.4121	3.6790	3.1461		1.7586	1.7599	5.0287	3.7006	4.0963	5.5981	4.9136	4.9144	5.0767	4.3892	3.7332
H16	2.1884	2.8650	3.4458	2.7069	1.0894	2.6519	4.2085	3.6366	3.6787	3.7521	4.3265	2.9355	3.7519	2.5636	1.7586		1.7688	3.7002	2.1862	2.7109	4.9131	4.3379	4.7934	4.3892	4.3476	3.2987
H17	2.1917	2.8022	2.7793	3.4514	1.0905	3.2100	4.2728	2.8180	3.1449	2.5630	3.7808	3.6693	4.3270	3.7820	1.7599	1.7688		4.0953	2.7110	3.7724	4.9137	4.7934	4.5944	3.7332	3.2987	2.1592
H18	3.4997	2.1565	4.7050	4.0803	3.9721	1.0913	2.6409	2.7083	5.5981	4.9128	4.9143	5.0781	4.3911	3.7357	5.0287	3.7002	4.0953		1.7580	1.7601	2.4129	2.9369	3.6696	2.4110	3.6787	3.1449
H19	2.8655	2.1889	4.2091	3.6371	2.6518	1.0902	3.4459	2.7077	4.9128	4.3375	4.7933	4.3903	4.3486	3.3006	3.7006	2.1862	2.7110	1.7580		1.7684	3.6799	3.7532	4.3275	2.9352	3.7521	2.5630
H20	2.8025	2.1916	4.2735	2.8195	3.2100	1.0901	2.7794	3.4519	4.9143	4.7933	4.5945	3.7347	3.3001	2.1617	4.0963	2.7109	3.7724	1.7601	1.7684		3.1464	2.5646	3.7820	3.6684	4.3265	3.7808
H21	3.4998	2.1567	4.0798	3.9732	4.7054	2.7087	1.0913	2.6412	5.0781	4.3903	3.7347	5.0298	3.7019	4.0975	5.5981	4.9131	4.9137	2.4129	3.6799	3.1464		1.7582	1.7595	2.4121	2.9355	3.6693
H22	2.8657	2.1888	3.6371	2.6533	4.2099	2.7078	1.0897	3.4464	4.3911	4.3486	3.3001	3.7019	2.1877	2.7128	4.9136	4.3379	4.7934	2.9369	3.7532	2.5646	1.7582		1.7680	3.6790	3.7519	4.3270
H23	2.8031	2.1921	2.8196	3.2109	4.2744	3.4520	1.0909	2.7801	3.7357	3.3006	2.1617	4.0975	2.7128	3.7738	4.9144	4.7934	4.5944	3.6696	4.3275	3.7820	1.7595	1.7680		3.1461	2.5636	3.7820
H24	3.4994	2.1563	3.9725	4.7047	4.0791	2.6403	2.7079	1.0913	5.0287	3.7006	4.0963	5.5981	4.9136	4.9144	5.0767	4.3892	3.7332	2.4110	2.9352	3.6684	2.4121	3.6790	3.1461		1.7586	1.7599
H25	2.8650	2.1884	2.6519	4.2085	3.6366	3.4458	2.7069	1.0894	3.7002	2.1862	2.7109	4.9131	4.3379	4.7934	4.3892	4.3476	3.2987	3.6787	3.7521	4.3265	2.9355	3.7519	2.5636	1.7586		1.7688
H26	2.8022	2.1917	3.2100	4.2728	2.8180	2.7793	3.4514	1.0905	4.0953	2.7110	3.7724	4.9137	4.7934	4.5944	3.7332	3.2987	2.1592	3.1449	2.5630	3.7808	3.6693	4.3270	3.7820	1.7599	1.7688

picture of tetramethylbutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.339	C1	C2	C7	111.355
C1	C2	C8	111.320	C1	C3	H9	109.258
C1	C3	H10	111.895	C1	C3	H11	112.124
C1	C4	H12	109.300	C1	C4	H13	111.947
C1	C4	H14	112.145	C1	C5	H15	109.205
C1	C5	H16	111.871	C1	C5	H17	112.072
C2	C1	C3	111.339	C2	C1	C4	111.355
C2	C1	C5	111.320	C2	C6	H18	109.258
C2	C6	H19	111.895	C2	C6	H20	112.124
C2	C7	H21	109.300	C2	C7	H22	111.947
C2	C7	H23	112.145	C2	C8	H24	109.205
C2	C8	H25	111.871	C2	C8	H26	112.072
C3	C1	C4	107.537	C3	C1	C5	107.546
C4	C1	C5	107.542	C6	C2	C7	107.537
C6	C2	C8	107.546	C7	C2	C8	107.542
H9	C3	H10	107.386	H9	C3	H11	107.581
H10	C3	H11	108.396	H12	C4	H13	107.439
H12	C4	H14	107.463	H13	C4	H14	108.341
H15	C5	H16	107.497	H15	C5	H17	107.533
H16	C5	H17	108.470	H18	C6	H19	107.386
H18	C6	H20	107.581	H19	C6	H20	108.396
H21	C7	H22	107.439	H21	C7	H23	107.463
H22	C7	H23	108.341	H24	C8	H25	107.497
H24	C8	H26	107.533	H25	C8	H26	108.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

	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: MP2/TZVP

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3)

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