CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-314.739930
Energy at 298.15K
HF Energy	-313.447522
Nuclear repulsion energy	437.305808

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3187	3000	0.00
2	A_1g	3118	2935	0.00
3	A_1g	1580	1488	0.00
4	A_1g	1498	1410	0.00
5	A_1g	1342	1263	0.00
6	A_1g	929	874	0.00
7	A_1g	663	624	0.00
8	A_1g	394	371	0.00
9	A_1u	3205	3017	0.00
10	A_1u	1564	1472	0.00
11	A_1u	990	932	0.00
12	A_1u	288	271	0.00
13	A_1u	95i	89i	0.00
14	A_2g	3186	2999	0.00
15	A_2g	1534	1444	0.00
16	A_2g	978	920	0.00
17	A_2g	167	157	0.00
18	A_2u	3181	2995	162.29
19	A_2u	3106	2924	42.41
20	A_2u	1581	1488	17.88
21	A_2u	1476	1389	17.41
22	A_2u	1252	1179	18.32
23	A_2u	825	777	2.19
24	A_2u	498	468	0.01
25	E_g	3205	3017	0.00
25	E_g	3205	3017	0.00
26	E_g	3172	2986	0.00
26	E_g	3172	2986	0.00
27	E_g	3102	2920	0.00
27	E_g	3102	2920	0.00
28	E_g	1582	1490	0.00
28	E_g	1582	1490	0.00
29	E_g	1549	1458	0.00
29	E_g	1549	1458	0.00
30	E_g	1452	1367	0.00
30	E_g	1452	1367	0.00
31	E_g	1322	1245	0.00
31	E_g	1322	1245	0.00
32	E_g	1097	1033	0.00
32	E_g	1097	1033	0.00
33	E_g	963	906	0.00
33	E_g	963	906	0.00
34	E_g	483	454	0.00
34	E_g	483	454	0.00
35	E_g	402	378	0.00
35	E_g	402	378	0.00
36	E_g	249	235	0.00
36	E_g	249	235	0.00
37	E_u	3199	3011	114.07
37	E_u	3199	3011	114.07
38	E_u	3176	2990	1.12
38	E_u	3176	2990	1.12
39	E_u	3106	2924	37.71
39	E_u	3106	2924	37.71
40	E_u	1565	1473	7.40
40	E_u	1565	1473	7.40
41	E_u	1547	1456	0.15
41	E_u	1547	1456	0.15
42	E_u	1460	1375	7.56
42	E_u	1460	1375	7.56
43	E_u	1254	1180	3.00
43	E_u	1254	1180	3.00
44	E_u	1047	986	0.15
44	E_u	1047	986	0.15
45	E_u	973	916	0.60
45	E_u	973	916	0.60
46	E_u	398	375	0.01
46	E_u	398	375	0.01
47	E_u	310	291	0.00
47	E_u	309	291	0.00
48	E_u	266	250	0.01
48	E_u	266	250	0.01

Unscaled Zero Point Vibrational Energy (zpe) 55097.7 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 51868.9 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 QCISD/6-31G**

A	B	C
0.07773	0.05521	0.05521

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

Geometric Data calculated at QCISD/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
C3	0.000	1.432	1.356
C4	-1.240	-0.716	1.356
C5	1.240	-0.716	1.356
C6	0.000	-1.432	-1.356
C7	-1.240	0.716	-1.356
C8	1.240	0.716	-1.356
H9	0.000	1.388	2.447
H10	-0.884	1.994	1.054
H11	0.884	1.994	1.054
H12	-1.202	-0.694	2.447
H13	-1.285	-1.763	1.054
H14	-2.169	-0.232	1.054
H15	1.202	-0.694	2.447
H16	2.169	-0.232	1.054
H17	1.285	-1.763	1.054
H18	0.000	-1.388	-2.447
H19	-0.884	-1.994	-1.054
H20	0.884	-1.994	-1.054
H21	-1.202	0.694	-2.447
H22	-1.285	1.763	-1.054
H23	-2.169	0.232	-1.054
H24	1.202	0.694	-2.447
H25	2.169	0.232	-1.054
H26	1.285	1.763	-1.054

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		1.5766	1.5405	1.5405	1.5405	2.5785	2.5785	2.5785	2.1631	2.1974	2.1974	2.1631	2.1974	2.1974	2.1631	2.1974	2.1974	3.5208	2.8549	2.8549	3.5208	2.8549	2.8549	3.5208	2.8549	2.8549
C2	1.5766		2.5785	2.5785	2.5785	1.5405	1.5405	1.5405	3.5208	2.8549	2.8549	3.5208	2.8549	2.8549	3.5208	2.8549	2.8549	2.1631	2.1974	2.1974	2.1631	2.1974	2.1974	2.1631	2.1974	2.1974
C3	1.5405	2.5785		2.4805	2.4805	3.9443	3.0667	3.0667	1.0922	1.0902	1.0902	2.6752	3.4567	2.7503	2.6752	2.7503	3.4567	4.7347	4.2809	4.2809	4.0563	2.7506	3.4570	4.0563	3.4570	2.7506
C4	1.5405	2.5785	2.4805		2.4805	3.0667	3.0667	3.9443	2.6752	2.7503	3.4567	1.0922	1.0902	1.0902	2.6752	3.4567	2.7503	4.0563	2.7506	3.4570	4.0563	3.4570	2.7506	4.7347	4.2809	4.2809
C5	1.5405	2.5785	2.4805	2.4805		3.0667	3.9443	3.0667	2.6752	3.4567	2.7503	2.6752	2.7503	3.4567	1.0922	1.0902	1.0902	4.0563	3.4570	2.7506	4.7347	4.2809	4.2809	4.0563	2.7506	3.4570
C6	2.5785	1.5405	3.9443	3.0667	3.0667		2.4805	2.4805	4.7347	4.2809	4.2809	4.0563	2.7506	3.4570	4.0563	3.4570	2.7506	1.0922	1.0902	1.0902	2.6752	3.4567	2.7503	2.6752	2.7503	3.4567
C7	2.5785	1.5405	3.0667	3.0667	3.9443	2.4805		2.4805	4.0563	2.7506	3.4570	4.0563	3.4570	2.7506	4.7347	4.2809	4.2809	2.6752	2.7503	3.4567	1.0922	1.0902	1.0902	2.6752	3.4567	2.7503
C8	2.5785	1.5405	3.0667	3.9443	3.0667	2.4805	2.4805		4.0563	3.4570	2.7506	4.7347	4.2809	4.2809	4.0563	2.7506	3.4570	2.6752	3.4567	2.7503	2.6752	2.7503	3.4567	1.0922	1.0902	1.0902
H9	2.1631	3.5208	1.0922	2.6752	2.6752	4.7347	4.0563	4.0563		1.7581	1.7581	2.4043	3.6770	3.0448	2.4043	3.0448	3.6770	5.6270	4.9474	4.9474	5.0875	3.7480	4.2775	5.0875	4.2775	3.7480
H10	2.1974	2.8549	1.0902	2.7503	3.4567	4.2809	2.7506	3.4570	1.7581		1.7677	3.0448	3.7782	2.5703	3.6770	3.7782	4.3380	4.9474	4.5108	4.8448	3.7480	2.1574	3.0328	4.2775	4.1068	3.0328
H11	2.1974	2.8549	1.0902	3.4567	2.7503	4.2809	3.4570	2.7506	1.7581	1.7677		3.6770	4.3380	3.7782	3.0448	2.5703	3.7782	4.9474	4.8448	4.5108	4.2775	3.0328	4.1068	3.7480	3.0328	2.1574
H12	2.1631	3.5208	2.6752	1.0922	2.6752	4.0563	4.0563	4.7347	2.4043	3.0448	3.6770		1.7581	1.7581	2.4043	3.6770	3.0448	5.0875	3.7480	4.2775	5.0875	4.2775	3.7480	5.6270	4.9474	4.9474
H13	2.1974	2.8549	3.4567	1.0902	2.7503	2.7506	3.4570	4.2809	3.6770	3.7782	4.3380	1.7581		1.7677	3.0448	3.7782	2.5703	3.7480	2.1574	3.0328	4.2775	4.1068	3.0328	4.9474	4.5108	4.8448
H14	2.1974	2.8549	2.7503	1.0902	3.4567	3.4570	2.7506	4.2809	3.0448	2.5703	3.7782	1.7581	1.7677		3.6770	4.3380	3.7782	4.2775	3.0328	4.1068	3.7480	3.0328	2.1574	4.9474	4.8448	4.5108
H15	2.1631	3.5208	2.6752	2.6752	1.0922	4.0563	4.7347	4.0563	2.4043	3.6770	3.0448	2.4043	3.0448	3.6770		1.7581	1.7581	5.0875	4.2775	3.7480	5.6270	4.9474	4.9474	5.0875	3.7480	4.2775
H16	2.1974	2.8549	2.7503	3.4567	1.0902	3.4570	4.2809	2.7506	3.0448	3.7782	2.5703	3.6770	3.7782	4.3380	1.7581		1.7677	4.2775	4.1068	3.0328	4.9474	4.5108	4.8448	3.7480	2.1574	3.0328
H17	2.1974	2.8549	3.4567	2.7503	1.0902	2.7506	4.2809	3.4570	3.6770	4.3380	3.7782	3.0448	2.5703	3.7782	1.7581	1.7677		3.7480	3.0328	2.1574	4.9474	4.8448	4.5108	4.2775	3.0328	4.1068
H18	3.5208	2.1631	4.7347	4.0563	4.0563	1.0922	2.6752	2.6752	5.6270	4.9474	4.9474	5.0875	3.7480	4.2775	5.0875	4.2775	3.7480		1.7581	1.7581	2.4043	3.6770	3.0448	2.4043	3.0448	3.6770
H19	2.8549	2.1974	4.2809	2.7506	3.4570	1.0902	2.7503	3.4567	4.9474	4.5108	4.8448	3.7480	2.1574	3.0328	4.2775	4.1068	3.0328	1.7581		1.7677	3.0448	3.7782	2.5703	3.6770	3.7782	4.3380
H20	2.8549	2.1974	4.2809	3.4570	2.7506	1.0902	3.4567	2.7503	4.9474	4.8448	4.5108	4.2775	3.0328	4.1068	3.7480	3.0328	2.1574	1.7581	1.7677		3.6770	4.3380	3.7782	3.0448	2.5703	3.7782
H21	3.5208	2.1631	4.0563	4.0563	4.7347	2.6752	1.0922	2.6752	5.0875	3.7480	4.2775	5.0875	4.2775	3.7480	5.6270	4.9474	4.9474	2.4043	3.0448	3.6770		1.7581	1.7581	2.4043	3.6770	3.0448
H22	2.8549	2.1974	2.7506	3.4570	4.2809	3.4567	1.0902	2.7503	3.7480	2.1574	3.0328	4.2775	4.1068	3.0328	4.9474	4.5108	4.8448	3.6770	3.7782	4.3380	1.7581		1.7677	3.0448	3.7782	2.5703
H23	2.8549	2.1974	3.4570	2.7506	4.2809	2.7503	1.0902	3.4567	4.2775	3.0328	4.1068	3.7480	3.0328	2.1574	4.9474	4.8448	4.5108	3.0448	2.5703	3.7782	1.7581	1.7677		3.6770	4.3380	3.7782
H24	3.5208	2.1631	4.0563	4.7347	4.0563	2.6752	2.6752	1.0922	5.0875	4.2775	3.7480	5.6270	4.9474	4.9474	5.0875	3.7480	4.2775	2.4043	3.6770	3.0448	2.4043	3.0448	3.6770		1.7581	1.7581
H25	2.8549	2.1974	3.4570	4.2809	2.7506	2.7503	3.4567	1.0902	4.2775	4.1068	3.0328	4.9474	4.5108	4.8448	3.7480	2.1574	3.0328	3.0448	3.7782	2.5703	3.6770	3.7782	4.3380	1.7581		1.7677
H26	2.8549	2.1974	2.7506	4.2809	3.4570	3.4567	2.7503	1.0902	3.7480	3.0328	2.1574	4.9474	4.8448	4.5108	4.2775	3.0328	4.1068	3.6770	4.3380	3.7782	3.0448	2.5703	3.7782	1.7581	1.7677

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.619	C1	C2	C7	111.619
C1	C2	C8	111.619	C1	C3	H9	109.309
C1	C3	H10	112.157	C1	C3	H11	112.157
C1	C4	H12	109.309	C1	C4	H13	112.157
C1	C4	H14	112.157	C1	C5	H15	109.309
C1	C5	H16	112.157	C1	C5	H17	112.157
C2	C1	C3	111.619	C2	C1	C4	111.619
C2	C1	C5	111.619	C2	C6	H18	109.309
C2	C6	H19	112.157	C2	C6	H20	112.157
C2	C7	H21	109.309	C2	C7	H22	112.157
C2	C7	H23	112.157	C2	C8	H24	109.309
C2	C8	H25	112.157	C2	C8	H26	112.157
C3	C1	C4	107.240	C3	C1	C5	107.240
C4	C1	C5	107.240	C6	C2	C7	107.240
C6	C2	C8	107.240	C7	C2	C8	107.240
H9	C3	H10	107.332	H9	C3	H11	107.332
H10	C3	H11	108.329	H12	C4	H13	107.332
H12	C4	H14	107.332	H13	C4	H14	108.329
H15	C5	H16	107.332	H15	C5	H17	107.332
H16	C5	H17	108.329	H18	C6	H19	107.332
H18	C6	H20	107.332	H19	C6	H20	108.329
H21	C7	H22	107.332	H21	C7	H23	107.332
H22	C7	H23	108.329	H24	C8	H25	107.332
H24	C8	H26	107.332	H25	C8	H26	108.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G**

States and conformations

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