CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-314.849924
Energy at 298.15K
HF Energy	-313.497596
Nuclear repulsion energy	436.382667

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3125	2982	0.00
2	A_1g	3063	2923	0.00
3	A_1g	1546	1475	0.00
4	A_1g	1465	1398	0.00
5	A_1g	1323	1262	0.00
6	A_1g	919	877	0.00
7	A_1g	659	628	0.00
8	A_1g	388	370	0.00
9	A_1u	3144	2999	0.00
10	A_1u	1524	1454	0.00
11	A_1u	974	929	0.00
12	A_1u	265	253	0.00
13	A_1u	108i	103i	0.00
14	A_2g	3125	2981	0.00
15	A_2g	1496	1428	0.00
16	A_2g	962	918	0.00
17	A_2g	131	125	0.00
18	A_2u	3120	2977	163.39
19	A_2u	3052	2912	46.02
20	A_2u	1546	1475	20.99
21	A_2u	1444	1378	23.47
22	A_2u	1232	1176	17.42
23	A_2u	819	782	2.02
24	A_2u	488	466	0.02
25	E_g	3144	2999	0.00
25	E_g	3144	2999	0.00
26	E_g	3111	2968	0.00
26	E_g	3111	2968	0.00
27	E_g	3047	2907	0.00
27	E_g	3047	2907	0.00
28	E_g	1544	1473	0.00
28	E_g	1544	1473	0.00
29	E_g	1512	1443	0.00
29	E_g	1512	1443	0.00
30	E_g	1422	1357	0.00
30	E_g	1422	1357	0.00
31	E_g	1303	1243	0.00
31	E_g	1303	1243	0.00
32	E_g	1080	1030	0.00
32	E_g	1080	1030	0.00
33	E_g	952	909	0.00
33	E_g	952	909	0.00
34	E_g	475	453	0.00
34	E_g	475	453	0.00
35	E_g	393	375	0.00
35	E_g	393	375	0.00
36	E_g	239	228	0.00
36	E_g	239	228	0.00
37	E_u	3138	2994	114.65
37	E_u	3138	2994	114.65
38	E_u	3114	2971	1.34
38	E_u	3114	2971	1.34
39	E_u	3051	2911	38.55
39	E_u	3051	2911	38.55
40	E_u	1528	1457	9.87
40	E_u	1528	1457	9.87
41	E_u	1509	1440	0.40
41	E_u	1509	1440	0.40
42	E_u	1430	1364	11.61
42	E_u	1430	1364	11.61
43	E_u	1236	1179	3.20
43	E_u	1236	1179	3.19
44	E_u	1032	984	0.29
44	E_u	1032	984	0.29
45	E_u	962	918	0.55
45	E_u	962	918	0.55
46	E_u	391	373	0.00
46	E_u	391	373	0.00
47	E_u	305	291	0.01
47	E_u	305	291	0.01
48	E_u	258	246	0.01
48	E_u	258	246	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54025.3 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 51545.5 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/6-311G**

A	B	C
0.07741	0.05504	0.05504

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

Geometric Data calculated at QCISD/6-311G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.435	1.357
C4	-1.243	-0.717	1.357
C5	1.243	-0.717	1.357
C6	0.000	-1.435	-1.357
C7	-1.243	0.717	-1.357
C8	1.243	0.717	-1.357
H9	0.000	1.389	2.454
H10	-0.889	1.998	1.053
H11	0.889	1.998	1.053
H12	-1.203	-0.694	2.454
H13	-1.286	-1.769	1.053
H14	-2.175	-0.229	1.053
H15	1.203	-0.694	2.454
H16	2.175	-0.229	1.053
H17	1.286	-1.769	1.053
H18	0.000	-1.389	-2.454
H19	-0.889	-1.998	-1.053
H20	0.889	-1.998	-1.053
H21	-1.203	0.694	-2.454
H22	-1.286	1.769	-1.053
H23	-2.175	0.229	-1.053
H24	1.203	0.694	-2.454
H25	2.175	0.229	-1.053
H26	1.286	1.769	-1.053

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		1.5774	1.5435	1.5435	1.5435	2.5815	2.5815	2.5815	2.1684	2.2030	2.2030	2.1684	2.2030	2.2030	2.1684	2.2030	2.2030	3.5276	2.8593	2.8593	3.5276	2.8593	2.8593	3.5276	2.8593	2.8593
C2	1.5774		2.5815	2.5815	2.5815	1.5435	1.5435	1.5435	3.5276	2.8593	2.8593	3.5276	2.8593	2.8593	3.5276	2.8593	2.8593	2.1684	2.2030	2.2030	2.1684	2.2030	2.2030	2.1684	2.2030	2.2030
C3	1.5435	2.5815		2.4853	2.4853	3.9503	3.0705	3.0705	1.0976	1.0955	1.0955	2.6802	3.4658	2.7555	2.6802	2.7555	3.4658	4.7434	4.2881	4.2881	4.0646	2.7524	3.4633	4.0646	3.4633	2.7524
C4	1.5435	2.5815	2.4853		2.4853	3.0705	3.0705	3.9503	2.6802	2.7555	3.4658	1.0976	1.0955	1.0955	2.6802	3.4658	2.7555	4.0646	2.7524	3.4633	4.0646	3.4633	2.7524	4.7434	4.2881	4.2881
C5	1.5435	2.5815	2.4853	2.4853		3.0705	3.9503	3.0705	2.6802	3.4658	2.7555	2.6802	2.7555	3.4658	1.0976	1.0955	1.0955	4.0646	3.4633	2.7524	4.7434	4.2881	4.2881	4.0646	2.7524	3.4633
C6	2.5815	1.5435	3.9503	3.0705	3.0705		2.4853	2.4853	4.7434	4.2881	4.2881	4.0646	2.7524	3.4633	4.0646	3.4633	2.7524	1.0976	1.0955	1.0955	2.6802	3.4658	2.7555	2.6802	2.7555	3.4658
C7	2.5815	1.5435	3.0705	3.0705	3.9503	2.4853		2.4853	4.0646	2.7524	3.4633	4.0646	3.4633	2.7524	4.7434	4.2881	4.2881	2.6802	2.7555	3.4658	1.0976	1.0955	1.0955	2.6802	3.4658	2.7555
C8	2.5815	1.5435	3.0705	3.9503	3.0705	2.4853	2.4853		4.0646	3.4633	2.7524	4.7434	4.2881	4.2881	4.0646	2.7524	3.4633	2.6802	3.4658	2.7555	2.6802	2.7555	3.4658	1.0976	1.0955	1.0955
H9	2.1684	3.5276	1.0976	2.6802	2.6802	4.7434	4.0646	4.0646		1.7674	1.7674	2.4056	3.6863	3.0515	2.4056	3.0515	3.6863	5.6395	4.9561	4.9561	5.1006	3.7548	4.2866	5.1006	4.2866	3.7548
H10	2.2030	2.8593	1.0955	2.7555	3.4658	4.2881	2.7524	3.4633	1.7674		1.7779	3.0515	3.7882	2.5722	3.6863	3.7882	4.3501	4.9561	4.5177	4.8549	3.7548	2.1557	3.0364	4.2866	4.1175	3.0364
H11	2.2030	2.8593	1.0955	3.4658	2.7555	4.2881	3.4633	2.7524	1.7674	1.7779		3.6863	4.3501	3.7882	3.0515	2.5722	3.7882	4.9561	4.8549	4.5177	4.2866	3.0364	4.1175	3.7548	3.0364	2.1557
H12	2.1684	3.5276	2.6802	1.0976	2.6802	4.0646	4.0646	4.7434	2.4056	3.0515	3.6863		1.7674	1.7674	2.4056	3.6863	3.0515	5.1006	3.7548	4.2866	5.1006	4.2866	3.7548	5.6395	4.9561	4.9561
H13	2.2030	2.8593	3.4658	1.0955	2.7555	2.7524	3.4633	4.2881	3.6863	3.7882	4.3501	1.7674		1.7779	3.0515	3.7882	2.5722	3.7548	2.1557	3.0364	4.2866	4.1175	3.0364	4.9561	4.5177	4.8549
H14	2.2030	2.8593	2.7555	1.0955	3.4658	3.4633	2.7524	4.2881	3.0515	2.5722	3.7882	1.7674	1.7779		3.6863	4.3501	3.7882	4.2866	3.0364	4.1175	3.7548	3.0364	2.1557	4.9561	4.8549	4.5177
H15	2.1684	3.5276	2.6802	2.6802	1.0976	4.0646	4.7434	4.0646	2.4056	3.6863	3.0515	2.4056	3.0515	3.6863		1.7674	1.7674	5.1006	4.2866	3.7548	5.6395	4.9561	4.9561	5.1006	3.7548	4.2866
H16	2.2030	2.8593	2.7555	3.4658	1.0955	3.4633	4.2881	2.7524	3.0515	3.7882	2.5722	3.6863	3.7882	4.3501	1.7674		1.7779	4.2866	4.1175	3.0364	4.9561	4.5177	4.8549	3.7548	2.1557	3.0364
H17	2.2030	2.8593	3.4658	2.7555	1.0955	2.7524	4.2881	3.4633	3.6863	4.3501	3.7882	3.0515	2.5722	3.7882	1.7674	1.7779		3.7548	3.0364	2.1557	4.9561	4.8549	4.5177	4.2866	3.0364	4.1175
H18	3.5276	2.1684	4.7434	4.0646	4.0646	1.0976	2.6802	2.6802	5.6395	4.9561	4.9561	5.1006	3.7548	4.2866	5.1006	4.2866	3.7548		1.7674	1.7674	2.4056	3.6863	3.0515	2.4056	3.0515	3.6863
H19	2.8593	2.2030	4.2881	2.7524	3.4633	1.0955	2.7555	3.4658	4.9561	4.5177	4.8549	3.7548	2.1557	3.0364	4.2866	4.1175	3.0364	1.7674		1.7779	3.0515	3.7882	2.5722	3.6863	3.7882	4.3501
H20	2.8593	2.2030	4.2881	3.4633	2.7524	1.0955	3.4658	2.7555	4.9561	4.8549	4.5177	4.2866	3.0364	4.1175	3.7548	3.0364	2.1557	1.7674	1.7779		3.6863	4.3501	3.7882	3.0515	2.5722	3.7882
H21	3.5276	2.1684	4.0646	4.0646	4.7434	2.6802	1.0976	2.6802	5.1006	3.7548	4.2866	5.1006	4.2866	3.7548	5.6395	4.9561	4.9561	2.4056	3.0515	3.6863		1.7674	1.7674	2.4056	3.6863	3.0515
H22	2.8593	2.2030	2.7524	3.4633	4.2881	3.4658	1.0955	2.7555	3.7548	2.1557	3.0364	4.2866	4.1175	3.0364	4.9561	4.5177	4.8549	3.6863	3.7882	4.3501	1.7674		1.7779	3.0515	3.7882	2.5722
H23	2.8593	2.2030	3.4633	2.7524	4.2881	2.7555	1.0955	3.4658	4.2866	3.0364	4.1175	3.7548	3.0364	2.1557	4.9561	4.8549	4.5177	3.0515	2.5722	3.7882	1.7674	1.7779		3.6863	4.3501	3.7882
H24	3.5276	2.1684	4.0646	4.7434	4.0646	2.6802	2.6802	1.0976	5.1006	4.2866	3.7548	5.6395	4.9561	4.9561	5.1006	3.7548	4.2866	2.4056	3.6863	3.0515	2.4056	3.0515	3.6863		1.7674	1.7674
H25	2.8593	2.2030	3.4633	4.2881	2.7524	2.7555	3.4658	1.0955	4.2866	4.1175	3.0364	4.9561	4.5177	4.8549	3.7548	2.1557	3.0364	3.0515	3.7882	2.5722	3.6863	3.7882	4.3501	1.7674		1.7779
H26	2.8593	2.2030	2.7524	4.2881	3.4633	3.4658	2.7555	1.0955	3.7548	3.0364	2.1557	4.9561	4.8549	4.5177	4.2866	3.0364	4.1175	3.6863	4.3501	3.7882	3.0515	2.5722	3.7882	1.7674	1.7779

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.617	C1	C2	C7	111.617
C1	C2	C8	111.617	C1	C3	H9	109.213
C1	C3	H10	112.075	C1	C3	H11	112.075
C1	C4	H12	109.213	C1	C4	H13	112.075
C1	C4	H14	112.075	C1	C5	H15	109.213
C1	C5	H16	112.075	C1	C5	H17	112.075
C2	C1	C3	111.617	C2	C1	C4	111.617
C2	C1	C5	111.617	C2	C6	H18	109.213
C2	C6	H19	112.075	C2	C6	H20	112.075
C2	C7	H21	109.213	C2	C7	H22	112.075
C2	C7	H23	112.075	C2	C8	H24	109.213
C2	C8	H25	112.075	C2	C8	H26	112.075
C3	C1	C4	107.243	C3	C1	C5	107.243
C4	C1	C5	107.243	C6	C2	C7	107.243
C6	C2	C8	107.243	C7	C2	C8	107.243
H9	C3	H10	107.394	H9	C3	H11	107.394
H10	C3	H11	108.477	H12	C4	H13	107.394
H12	C4	H14	107.394	H13	C4	H14	108.477
H15	C5	H16	107.394	H15	C5	H17	107.394
H16	C5	H17	108.477	H18	C6	H19	107.394
H18	C6	H20	107.394	H19	C6	H20	108.477
H21	C7	H22	107.394	H21	C7	H23	107.394
H22	C7	H23	108.477	H24	C8	H25	107.394
H24	C8	H26	107.394	H25	C8	H26	108.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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