CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A₁

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-315.757267
Energy at 298.15K
HF Energy	-315.757267
Nuclear repulsion energy	436.013922

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3098	2990	0.00
2	A_1g	3039	2933	0.00
3	A_1g	1529	1476	0.00
4	A_1g	1443	1393	0.00
5	A_1g	1277	1233	0.00
6	A_1g	880	849	0.00
7	A_1g	633	611	0.00
8	A_1g	371	358	0.00
9	A_1u	3115	3006	0.00
10	A_1u	1513	1460	0.00
11	A_1u	947	914	0.00
12	A_1u	275	266	0.00
13	A_1u	88i	84i	0.00
14	A_2g	3105	2996	0.00
15	A_2g	1475	1424	0.00
16	A_2g	936	903	0.00
17	A_2g	137	132	0.00
18	A_2u	3096	2988	160.94
19	A_2u	3032	2926	62.09
20	A_2u	1528	1475	18.11
21	A_2u	1418	1369	19.02
22	A_2u	1204	1162	25.17
23	A_2u	795	767	2.40
24	A_2u	458	442	0.01
25	E_g	3116	3007	0.00
25	E_g	3116	3007	0.00
26	E_g	3089	2981	0.00
26	E_g	3089	2981	0.00
27	E_g	3028	2922	0.00
27	E_g	3028	2922	0.00
28	E_g	1533	1479	0.00
28	E_g	1533	1479	0.00
29	E_g	1495	1443	0.00
29	E_g	1495	1443	0.00
30	E_g	1391	1343	0.00
30	E_g	1391	1343	0.00
31	E_g	1264	1219	0.00
31	E_g	1264	1219	0.00
32	E_g	1059	1022	0.00
32	E_g	1059	1022	0.00
33	E_g	920	888	0.00
33	E_g	920	888	0.00
34	E_g	452	436	0.00
34	E_g	452	436	0.00
35	E_g	375	362	0.00
35	E_g	375	362	0.00
36	E_g	218	211	0.00
36	E_g	218	211	0.00
37	E_u	3114	3005	119.57
37	E_u	3114	3005	119.52
38	E_u	3092	2984	6.91
38	E_u	3092	2984	6.88
39	E_u	3029	2923	53.26
39	E_u	3029	2923	53.24
40	E_u	1512	1459	7.00
40	E_u	1512	1459	7.01
41	E_u	1492	1440	0.31
41	E_u	1492	1440	0.31
42	E_u	1402	1353	6.28
42	E_u	1402	1353	6.27
43	E_u	1203	1161	4.68
43	E_u	1203	1161	4.68
44	E_u	1006	970	0.22
44	E_u	1006	970	0.22
45	E_u	931	899	0.60
45	E_u	931	899	0.60
46	E_u	364	351	0.01
46	E_u	364	351	0.01
47	E_u	295	285	0.00
47	E_u	295	285	0.00
48	E_u	227	219	0.02
48	E_u	227	219	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53215.2 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 51352.6 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 TPSSh/6-31G(2df,p)

A	B	C
0.07720	0.05494	0.05494

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

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	1.433	1.382
C4	-1.241	-0.716	1.382
C5	1.241	-0.716	1.382
C6	0.000	-1.433	-1.382
C7	-1.241	0.716	-1.382
C8	1.241	0.716	-1.382
H9	0.000	1.383	2.478
H10	-0.886	2.004	1.088
H11	0.886	2.004	1.088
H12	-1.198	-0.692	2.478
H13	-1.292	-1.769	1.088
H14	-2.178	-0.234	1.088
H15	1.198	-0.692	2.478
H16	2.178	-0.234	1.088
H17	1.292	-1.769	1.088
H18	0.000	-1.383	-2.478
H19	-0.886	-2.004	-1.088
H20	0.886	-2.004	-1.088
H21	-1.198	0.692	-2.478
H22	-1.292	1.769	-1.088
H23	-2.178	0.234	-1.088
H24	1.198	0.692	-2.478
H25	2.178	0.234	-1.088
H26	1.292	1.769	-1.088

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		1.5971	1.5469	1.5469	1.5469	2.6090	2.6090	2.6090	2.1757	2.2099	2.2099	2.1757	2.2099	2.2099	2.1757	2.2099	2.2099	3.5564	2.8912	2.8912	3.5564	2.8912	2.8912	3.5564	2.8912	2.8912
C2	1.5971		2.6090	2.6090	2.6090	1.5469	1.5469	1.5469	3.5564	2.8912	2.8912	3.5564	2.8912	2.8912	3.5564	2.8912	2.8912	2.1757	2.2099	2.2099	2.1757	2.2099	2.2099	2.1757	2.2099	2.2099
C3	1.5469	2.6090		2.4814	2.4814	3.9811	3.1132	3.1132	1.0969	1.0946	1.0946	2.6737	3.4654	2.7585	2.6737	2.7585	3.4654	4.7778	4.3236	4.3236	4.1088	2.8077	3.5046	4.1088	3.5046	2.8077
C4	1.5469	2.6090	2.4814		2.4814	3.1132	3.1132	3.9811	2.6737	2.7585	3.4654	1.0969	1.0946	1.0946	2.6737	3.4654	2.7585	4.1088	2.8077	3.5046	4.1088	3.5046	2.8077	4.7778	4.3236	4.3236
C5	1.5469	2.6090	2.4814	2.4814		3.1132	3.9811	3.1132	2.6737	3.4654	2.7585	2.6737	2.7585	3.4654	1.0969	1.0946	1.0946	4.1088	3.5046	2.8077	4.7778	4.3236	4.3236	4.1088	2.8077	3.5046
C6	2.6090	1.5469	3.9811	3.1132	3.1132		2.4814	2.4814	4.7778	4.3236	4.3236	4.1088	2.8077	3.5046	4.1088	3.5046	2.8077	1.0969	1.0946	1.0946	2.6737	3.4654	2.7585	2.6737	2.7585	3.4654
C7	2.6090	1.5469	3.1132	3.1132	3.9811	2.4814		2.4814	4.1088	2.8077	3.5046	4.1088	3.5046	2.8077	4.7778	4.3236	4.3236	2.6737	2.7585	3.4654	1.0969	1.0946	1.0946	2.6737	3.4654	2.7585
C8	2.6090	1.5469	3.1132	3.9811	3.1132	2.4814	2.4814		4.1088	3.5046	2.8077	4.7778	4.3236	4.3236	4.1088	2.8077	3.5046	2.6737	3.4654	2.7585	2.6737	2.7585	3.4654	1.0969	1.0946	1.0946
H9	2.1757	3.5564	1.0969	2.6737	2.6737	4.7778	4.1088	4.1088		1.7612	1.7612	2.3961	3.6798	3.0484	2.3961	3.0484	3.6798	5.6756	4.9972	4.9972	5.1450	3.8122	4.3337	5.1450	4.3337	3.8122
H10	2.2099	2.8912	1.0946	2.7585	3.4654	4.3236	2.8077	3.5046	1.7612		1.7729	3.0484	3.7947	2.5838	3.6798	3.7947	4.3567	4.9972	4.5598	4.8923	3.8122	2.2258	3.0879	4.3337	4.1544	3.0879
H11	2.2099	2.8912	1.0946	3.4654	2.7585	4.3236	3.5046	2.8077	1.7612	1.7729		3.6798	4.3567	3.7947	3.0484	2.5838	3.7947	4.9972	4.8923	4.5598	4.3337	3.0879	4.1544	3.8122	3.0879	2.2258
H12	2.1757	3.5564	2.6737	1.0969	2.6737	4.1088	4.1088	4.7778	2.3961	3.0484	3.6798		1.7612	1.7612	2.3961	3.6798	3.0484	5.1450	3.8122	4.3337	5.1450	4.3337	3.8122	5.6756	4.9972	4.9972
H13	2.2099	2.8912	3.4654	1.0946	2.7585	2.8077	3.5046	4.3236	3.6798	3.7947	4.3567	1.7612		1.7729	3.0484	3.7947	2.5838	3.8122	2.2258	3.0879	4.3337	4.1544	3.0879	4.9972	4.5598	4.8923
H14	2.2099	2.8912	2.7585	1.0946	3.4654	3.5046	2.8077	4.3236	3.0484	2.5838	3.7947	1.7612	1.7729		3.6798	4.3567	3.7947	4.3337	3.0879	4.1544	3.8122	3.0879	2.2258	4.9972	4.8923	4.5598
H15	2.1757	3.5564	2.6737	2.6737	1.0969	4.1088	4.7778	4.1088	2.3961	3.6798	3.0484	2.3961	3.0484	3.6798		1.7612	1.7612	5.1450	4.3337	3.8122	5.6756	4.9972	4.9972	5.1450	3.8122	4.3337
H16	2.2099	2.8912	2.7585	3.4654	1.0946	3.5046	4.3236	2.8077	3.0484	3.7947	2.5838	3.6798	3.7947	4.3567	1.7612		1.7729	4.3337	4.1544	3.0879	4.9972	4.5598	4.8923	3.8122	2.2258	3.0879
H17	2.2099	2.8912	3.4654	2.7585	1.0946	2.8077	4.3236	3.5046	3.6798	4.3567	3.7947	3.0484	2.5838	3.7947	1.7612	1.7729		3.8122	3.0879	2.2258	4.9972	4.8923	4.5598	4.3337	3.0879	4.1544
H18	3.5564	2.1757	4.7778	4.1088	4.1088	1.0969	2.6737	2.6737	5.6756	4.9972	4.9972	5.1450	3.8122	4.3337	5.1450	4.3337	3.8122		1.7612	1.7612	2.3961	3.6798	3.0484	2.3961	3.0484	3.6798
H19	2.8912	2.2099	4.3236	2.8077	3.5046	1.0946	2.7585	3.4654	4.9972	4.5598	4.8923	3.8122	2.2258	3.0879	4.3337	4.1544	3.0879	1.7612		1.7729	3.0484	3.7947	2.5838	3.6798	3.7947	4.3567
H20	2.8912	2.2099	4.3236	3.5046	2.8077	1.0946	3.4654	2.7585	4.9972	4.8923	4.5598	4.3337	3.0879	4.1544	3.8122	3.0879	2.2258	1.7612	1.7729		3.6798	4.3567	3.7947	3.0484	2.5838	3.7947
H21	3.5564	2.1757	4.1088	4.1088	4.7778	2.6737	1.0969	2.6737	5.1450	3.8122	4.3337	5.1450	4.3337	3.8122	5.6756	4.9972	4.9972	2.3961	3.0484	3.6798		1.7612	1.7612	2.3961	3.6798	3.0484
H22	2.8912	2.2099	2.8077	3.5046	4.3236	3.4654	1.0946	2.7585	3.8122	2.2258	3.0879	4.3337	4.1544	3.0879	4.9972	4.5598	4.8923	3.6798	3.7947	4.3567	1.7612		1.7729	3.0484	3.7947	2.5838
H23	2.8912	2.2099	3.5046	2.8077	4.3236	2.7585	1.0946	3.4654	4.3337	3.0879	4.1544	3.8122	3.0879	2.2258	4.9972	4.8923	4.5598	3.0484	2.5838	3.7947	1.7612	1.7729		3.6798	4.3567	3.7947
H24	3.5564	2.1757	4.1088	4.7778	4.1088	2.6737	2.6737	1.0969	5.1450	4.3337	3.8122	5.6756	4.9972	4.9972	5.1450	3.8122	4.3337	2.3961	3.6798	3.0484	2.3961	3.0484	3.6798		1.7612	1.7612
H25	2.8912	2.2099	3.5046	4.3236	2.8077	2.7585	3.4654	1.0946	4.3337	4.1544	3.0879	4.9972	4.5598	4.8923	3.8122	2.2258	3.0879	3.0484	3.7947	2.5838	3.6798	3.7947	4.3567	1.7612		1.7729
H26	2.8912	2.2099	2.8077	4.3236	3.5046	3.4654	2.7585	1.0946	3.8122	3.0879	2.2258	4.9972	4.8923	4.5598	4.3337	3.0879	4.1544	3.6798	4.3567	3.7947	3.0484	2.5838	3.7947	1.7612	1.7729

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.158	C1	C2	C7	112.158
C1	C2	C8	112.158	C1	C3	H9	109.584
C1	C3	H10	112.443	C1	C3	H11	112.443
C1	C4	H12	109.584	C1	C4	H13	112.443
C1	C4	H14	112.443	C1	C5	H15	109.584
C1	C5	H16	112.443	C1	C5	H17	112.443
C2	C1	C3	112.158	C2	C1	C4	112.158
C2	C1	C5	112.158	C2	C6	H18	109.584
C2	C6	H19	112.443	C2	C6	H20	112.443
C2	C7	H21	109.584	C2	C7	H22	112.443
C2	C7	H23	112.443	C2	C8	H24	109.584
C2	C8	H25	112.443	C2	C8	H26	112.443
C3	C1	C4	106.656	C3	C1	C5	106.656
C4	C1	C5	106.656	C6	C2	C7	106.656
C6	C2	C8	106.656	C7	C2	C8	106.656
H9	C3	H10	106.961	H9	C3	H11	106.961
H10	C3	H11	108.161	H12	C4	H13	106.961
H12	C4	H14	106.961	H13	C4	H14	108.161
H15	C5	H16	106.961	H15	C5	H17	106.961
H16	C5	H17	108.161	H18	C6	H19	106.961
H18	C6	H20	106.961	H19	C6	H20	108.161
H21	C7	H22	106.961	H21	C7	H23	106.961
H22	C7	H23	108.161	H24	C8	H25	106.961
H24	C8	H26	106.961	H25	C8	H26	108.161

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

	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: TPSSh/6-31G(2df,p)

States and conformations

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