CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-314.681700
Energy at 298.15K
HF Energy	-313.447278
Nuclear repulsion energy	439.201431

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=FULL/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3219	3008	0.00
2	A_1g	3135	2929	0.00
3	A_1g	1581	1477	0.00
4	A_1g	1490	1393	0.00
5	A_1g	1333	1246	0.00
6	A_1g	931	870	0.00
7	A_1g	666	623	0.00
8	A_1g	396	370	0.00
9	A_1u	3240	3028	0.00
10	A_1u	1562	1460	0.00
11	A_1u	988	923	0.00
12	A_1u	292	273	0.00
13	A_1u	98i	92i	0.00
14	A_2g	3223	3011	0.00
15	A_2g	1530	1430	0.00
16	A_2g	976	912	0.00
17	A_2g	171	160	0.00
18	A_2u	3215	3004	132.15
19	A_2u	3125	2920	35.85
20	A_2u	1582	1478	21.16
21	A_2u	1466	1370	21.65
22	A_2u	1247	1165	20.40
23	A_2u	829	775	3.44
24	A_2u	497	464	0.01
25	E_g	3239	3027	0.00
25	E_g	3239	3027	0.00
26	E_g	3208	2997	0.00
26	E_g	3208	2997	0.00
27	E_g	3122	2917	0.00
27	E_g	3122	2917	0.00
28	E_g	1583	1479	0.00
28	E_g	1583	1479	0.00
29	E_g	1548	1446	0.00
29	E_g	1548	1446	0.00
30	E_g	1442	1347	0.00
30	E_g	1442	1347	0.00
31	E_g	1319	1233	0.00
31	E_g	1319	1233	0.00
32	E_g	1095	1023	0.00
32	E_g	1095	1023	0.00
33	E_g	966	903	0.00
33	E_g	966	903	0.00
34	E_g	482	451	0.00
34	E_g	482	451	0.00
35	E_g	405	378	0.00
35	E_g	405	378	0.00
36	E_g	252	235	0.00
36	E_g	252	235	0.00
37	E_u	3233	3021	89.35
37	E_u	3233	3021	89.35
38	E_u	3211	3000	1.52
38	E_u	3211	3000	1.52
39	E_u	3126	2921	35.88
39	E_u	3126	2921	35.88
40	E_u	1564	1462	9.05
40	E_u	1564	1462	9.05
41	E_u	1545	1443	0.31
41	E_u	1545	1443	0.31
42	E_u	1451	1356	10.39
42	E_u	1451	1356	10.39
43	E_u	1255	1172	2.87
43	E_u	1255	1172	2.87
44	E_u	1046	977	0.07
44	E_u	1046	977	0.07
45	E_u	978	914	1.20
45	E_u	978	914	1.20
46	E_u	398	372	0.02
46	E_u	398	372	0.02
47	E_u	311	291	0.00
47	E_u	311	291	0.00
48	E_u	272	254	0.01
48	E_u	272	254	0.01

Unscaled Zero Point Vibrational Energy (zpe) 55347.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 51716.6 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 MP2=FULL/6-31G**

A	B	C
0.07838	0.05576	0.05576

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

Geometric Data calculated at MP2=FULL/6-31G**

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	2.437
H10	-0.882	1.986	1.046
H11	0.882	1.986	1.046
H12	-1.197	-0.691	2.437
H13	-1.279	-1.757	1.046
H14	-2.161	-0.229	1.046
H15	1.197	-0.691	2.437
H16	2.161	-0.229	1.046
H17	1.279	-1.757	1.046
H18	0.000	-1.382	-2.437
H19	-0.882	-1.986	-1.046
H20	0.882	-1.986	-1.046
H21	-1.197	0.691	-2.437
H22	-1.279	1.757	-1.046
H23	-2.161	0.229	-1.046
H24	1.197	0.691	-2.437
H25	2.161	0.229	-1.046
H26	1.279	1.757	-1.046

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		1.5690	1.5333	1.5333	1.5333	2.5654	2.5654	2.5654	2.1546	2.1892	2.1892	2.1546	2.1892	2.1892	2.1546	2.1892	2.1892	3.5057	2.8418	2.8418	3.5057	2.8418	2.8418	3.5057	2.8418	2.8418
C2	1.5690		2.5654	2.5654	2.5654	1.5333	1.5333	1.5333	3.5057	2.8418	2.8418	3.5057	2.8418	2.8418	3.5057	2.8418	2.8418	2.1546	2.1892	2.1892	2.1546	2.1892	2.1892	2.1546	2.1892	2.1892
C3	1.5333	2.5654		2.4698	2.4698	3.9246	3.0500	3.0500	1.0901	1.0880	1.0880	2.6648	3.4438	2.7388	2.6648	2.7388	3.4438	4.7132	4.2609	4.2609	4.0375	2.7347	3.4406	4.0375	3.4406	2.7347
C4	1.5333	2.5654	2.4698		2.4698	3.0500	3.0500	3.9246	2.6648	2.7388	3.4438	1.0901	1.0880	1.0880	2.6648	3.4438	2.7388	4.0375	2.7347	3.4406	4.0375	3.4406	2.7347	4.7132	4.2609	4.2609
C5	1.5333	2.5654	2.4698	2.4698		3.0500	3.9246	3.0500	2.6648	3.4438	2.7388	2.6648	2.7388	3.4438	1.0901	1.0880	1.0880	4.0375	3.4406	2.7347	4.7132	4.2609	4.2609	4.0375	2.7347	3.4406
C6	2.5654	1.5333	3.9246	3.0500	3.0500		2.4698	2.4698	4.7132	4.2609	4.2609	4.0375	2.7347	3.4406	4.0375	3.4406	2.7347	1.0901	1.0880	1.0880	2.6648	3.4438	2.7388	2.6648	2.7388	3.4438
C7	2.5654	1.5333	3.0500	3.0500	3.9246	2.4698		2.4698	4.0375	2.7347	3.4406	4.0375	3.4406	2.7347	4.7132	4.2609	4.2609	2.6648	2.7388	3.4438	1.0901	1.0880	1.0880	2.6648	3.4438	2.7388
C8	2.5654	1.5333	3.0500	3.9246	3.0500	2.4698	2.4698		4.0375	3.4406	2.7347	4.7132	4.2609	4.2609	4.0375	2.7347	3.4406	2.6648	3.4438	2.7388	2.6648	2.7388	3.4438	1.0901	1.0880	1.0880
H9	2.1546	3.5057	1.0901	2.6648	2.6648	4.7132	4.0375	4.0375		1.7545	1.7545	2.3941	3.6643	3.0335	2.3941	3.0335	3.6643	5.6039	4.9255	4.9255	5.0667	3.7299	4.2588	5.0667	4.2588	3.7299
H10	2.1892	2.8418	1.0880	2.7388	3.4438	4.2609	2.7347	3.4406	1.7545		1.7649	3.0335	3.7646	2.5578	3.6643	3.7646	4.3228	4.9255	4.4900	4.8244	3.7299	2.1421	3.0172	4.2588	4.0905	3.0172
H11	2.1892	2.8418	1.0880	3.4438	2.7388	4.2609	3.4406	2.7347	1.7545	1.7649		3.6643	4.3228	3.7646	3.0335	2.5578	3.7646	4.9255	4.8244	4.4900	4.2588	3.0172	4.0905	3.7299	3.0172	2.1421
H12	2.1546	3.5057	2.6648	1.0901	2.6648	4.0375	4.0375	4.7132	2.3941	3.0335	3.6643		1.7545	1.7545	2.3941	3.6643	3.0335	5.0667	3.7299	4.2588	5.0667	4.2588	3.7299	5.6039	4.9255	4.9255
H13	2.1892	2.8418	3.4438	1.0880	2.7388	2.7347	3.4406	4.2609	3.6643	3.7646	4.3228	1.7545		1.7649	3.0335	3.7646	2.5578	3.7299	2.1421	3.0172	4.2588	4.0905	3.0171	4.9255	4.4900	4.8244
H14	2.1892	2.8418	2.7388	1.0880	3.4438	3.4406	2.7347	4.2609	3.0335	2.5578	3.7646	1.7545	1.7649		3.6643	4.3228	3.7646	4.2588	3.0172	4.0905	3.7299	3.0171	2.1421	4.9255	4.8244	4.4900
H15	2.1546	3.5057	2.6648	2.6648	1.0901	4.0375	4.7132	4.0375	2.3941	3.6643	3.0335	2.3941	3.0335	3.6643		1.7545	1.7545	5.0667	4.2588	3.7299	5.6039	4.9255	4.9255	5.0667	3.7299	4.2588
H16	2.1892	2.8418	2.7388	3.4438	1.0880	3.4406	4.2609	2.7347	3.0335	3.7646	2.5578	3.6643	3.7646	4.3228	1.7545		1.7649	4.2588	4.0905	3.0172	4.9255	4.4900	4.8244	3.7299	2.1421	3.0171
H17	2.1892	2.8418	3.4438	2.7388	1.0880	2.7347	4.2609	3.4406	3.6643	4.3228	3.7646	3.0335	2.5578	3.7646	1.7545	1.7649		3.7299	3.0172	2.1421	4.9255	4.8244	4.4900	4.2588	3.0171	4.0905
H18	3.5057	2.1546	4.7132	4.0375	4.0375	1.0901	2.6648	2.6648	5.6039	4.9255	4.9255	5.0667	3.7299	4.2588	5.0667	4.2588	3.7299		1.7545	1.7545	2.3941	3.6643	3.0335	2.3941	3.0335	3.6643
H19	2.8418	2.1892	4.2609	2.7347	3.4406	1.0880	2.7388	3.4438	4.9255	4.4900	4.8244	3.7299	2.1421	3.0172	4.2588	4.0905	3.0172	1.7545		1.7649	3.0335	3.7646	2.5578	3.6643	3.7646	4.3228
H20	2.8418	2.1892	4.2609	3.4406	2.7347	1.0880	3.4438	2.7388	4.9255	4.8244	4.4900	4.2588	3.0172	4.0905	3.7299	3.0172	2.1421	1.7545	1.7649		3.6643	4.3228	3.7646	3.0335	2.5578	3.7646
H21	3.5057	2.1546	4.0375	4.0375	4.7132	2.6648	1.0901	2.6648	5.0667	3.7299	4.2588	5.0667	4.2588	3.7299	5.6039	4.9255	4.9255	2.3941	3.0335	3.6643		1.7545	1.7545	2.3941	3.6643	3.0335
H22	2.8418	2.1892	2.7347	3.4406	4.2609	3.4438	1.0880	2.7388	3.7299	2.1421	3.0172	4.2588	4.0905	3.0171	4.9255	4.4900	4.8244	3.6643	3.7646	4.3228	1.7545		1.7649	3.0335	3.7646	2.5578
H23	2.8418	2.1892	3.4406	2.7347	4.2609	2.7388	1.0880	3.4438	4.2588	3.0172	4.0905	3.7299	3.0171	2.1421	4.9255	4.8244	4.4900	3.0335	2.5578	3.7646	1.7545	1.7649		3.6643	4.3228	3.7646
H24	3.5057	2.1546	4.0375	4.7132	4.0375	2.6648	2.6648	1.0901	5.0667	4.2588	3.7299	5.6039	4.9255	4.9255	5.0667	3.7299	4.2588	2.3941	3.6643	3.0335	2.3941	3.0335	3.6643		1.7545	1.7545
H25	2.8418	2.1892	3.4406	4.2609	2.7347	2.7388	3.4438	1.0880	4.2588	4.0905	3.0172	4.9255	4.4900	4.8244	3.7299	2.1421	3.0171	3.0335	3.7646	2.5578	3.6643	3.7646	4.3228	1.7545		1.7649
H26	2.8418	2.1892	2.7347	4.2609	3.4406	3.4438	2.7388	1.0880	3.7299	3.0172	2.1421	4.9255	4.8244	4.4900	4.2588	3.0171	4.0905	3.6643	4.3228	3.7646	3.0335	2.5578	3.7646	1.7545	1.7649

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.565	C1	C2	C7	111.565
C1	C2	C8	111.565	C1	C3	H9	109.267
C1	C3	H10	112.149	C1	C3	H11	112.149
C1	C4	H12	109.267	C1	C4	H13	112.149
C1	C4	H14	112.149	C1	C5	H15	109.267
C1	C5	H16	112.149	C1	C5	H17	112.149
C2	C1	C3	111.565	C2	C1	C4	111.565
C2	C1	C5	111.565	C2	C6	H18	109.267
C2	C6	H19	112.149	C2	C6	H20	112.149
C2	C7	H21	109.267	C2	C7	H22	112.149
C2	C7	H23	112.149	C2	C8	H24	109.267
C2	C8	H25	112.149	C2	C8	H26	112.149
C3	C1	C4	107.298	C3	C1	C5	107.298
C4	C1	C5	107.298	C6	C2	C7	107.298
C6	C2	C8	107.298	C7	C2	C8	107.298
H9	C3	H10	107.323	H9	C3	H11	107.323
H10	C3	H11	108.405	H12	C4	H13	107.323
H12	C4	H14	107.323	H13	C4	H14	108.405
H15	C5	H16	107.323	H15	C5	H17	107.323
H16	C5	H17	108.405	H18	C6	H19	107.323
H18	C6	H20	107.323	H19	C6	H20	108.405
H21	C7	H22	107.323	H21	C7	H23	107.323
H22	C7	H23	108.405	H24	C8	H25	107.323
H24	C8	H26	107.323	H25	C8	H26	108.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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