CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-314.312746
Energy at 298.15K
HF Energy	-313.419888
Nuclear repulsion energy	438.613494

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 CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3260	3011	0.00
2	A_1g	3198	2954	0.00
3	A_1g	1632	1507	0.00
4	A_1g	1555	1437	0.00
5	A_1g	1393	1286	0.00
6	A_1g	961	888	0.00
7	A_1g	686	633	0.00
8	A_1g	407	376	0.00
9	A_1u	3279	3029	0.00
10	A_1u	1614	1491	0.00
11	A_1u	1026	947	0.00
12	A_1u	300	277	0.00
13	A_1u	94i	87i	0.00
14	A_2g	3258	3009	0.00
15	A_2g	1584	1463	0.00
16	A_2g	1012	934	0.00
17	A_2g	180	166	0.00
18	A_2u	3254	3005	164.83
19	A_2u	3184	2941	41.82
20	A_2u	1633	1508	24.36
21	A_2u	1533	1416	23.81
22	A_2u	1296	1197	24.01
23	A_2u	853	788	2.62
24	A_2u	519	479	0.02
25	E_g	3278	3028	0.00
25	E_g	3278	3028	0.00
26	E_g	3244	2996	0.00
26	E_g	3244	2996	0.00
27	E_g	3179	2936	0.00
27	E_g	3179	2936	0.00
28	E_g	1635	1510	0.00
28	E_g	1635	1510	0.00
29	E_g	1599	1477	0.00
29	E_g	1599	1477	0.00
30	E_g	1510	1395	0.00
30	E_g	1510	1395	0.00
31	E_g	1368	1264	0.00
31	E_g	1368	1264	0.00
32	E_g	1137	1051	0.00
32	E_g	1137	1051	0.00
33	E_g	995	919	0.00
33	E_g	995	919	0.00
34	E_g	499	461	0.00
34	E_g	499	461	0.00
35	E_g	417	385	0.00
35	E_g	417	385	0.00
36	E_g	261	241	0.00
36	E_g	261	241	0.00
37	E_u	3272	3022	116.25
37	E_u	3272	3022	116.25
38	E_u	3247	3000	0.61
38	E_u	3247	3000	0.61
39	E_u	3183	2940	34.51
39	E_u	3183	2940	34.51
40	E_u	1617	1493	11.19
40	E_u	1617	1493	11.19
41	E_u	1597	1475	0.42
41	E_u	1597	1475	0.42
42	E_u	1518	1403	13.59
42	E_u	1518	1403	13.59
43	E_u	1298	1199	4.31
43	E_u	1298	1199	4.31
44	E_u	1086	1003	0.28
44	E_u	1086	1003	0.28
45	E_u	1004	927	1.04
45	E_u	1004	927	1.04
46	E_u	413	382	0.07
46	E_u	413	382	0.07
47	E_u	320	295	0.01
47	E_u	320	295	0.01
48	E_u	279	258	0.01
48	E_u	279	258	0.01

Unscaled Zero Point Vibrational Energy (zpe) 56715.2 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 52387.8 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 CID/6-31G*

A	B	C
0.07833	0.05546	0.05546

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

Geometric Data calculated at CID/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
C3	0.000	1.426	1.354
C4	-1.235	-0.713	1.354
C5	1.235	-0.713	1.354
C6	0.000	-1.426	-1.354
C7	-1.235	0.713	-1.354
C8	1.235	0.713	-1.354
H9	0.000	1.383	2.441
H10	-0.880	1.989	1.055
H11	0.880	1.989	1.055
H12	-1.198	-0.692	2.441
H13	-1.282	-1.756	1.055
H14	-2.162	-0.232	1.055
H15	1.198	-0.692	2.441
H16	2.162	-0.232	1.055
H17	1.282	-1.756	1.055
H18	0.000	-1.383	-2.441
H19	-0.880	-1.989	-1.055
H20	0.880	-1.989	-1.055
H21	-1.198	0.692	-2.441
H22	-1.282	1.756	-1.055
H23	-2.162	0.232	-1.055
H24	1.198	0.692	-2.441
H25	2.162	0.232	-1.055
H26	1.282	1.756	-1.055

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		1.5722	1.5350	1.5350	1.5350	2.5717	2.5717	2.5717	2.1574	2.1914	2.1914	2.1574	2.1914	2.1914	2.1574	2.1914	2.1914	3.5116	2.8497	2.8497	3.5116	2.8497	2.8497	3.5116	2.8497	2.8497
C2	1.5722		2.5717	2.5717	2.5717	1.5350	1.5350	1.5350	3.5116	2.8497	2.8497	3.5116	2.8497	2.8497	3.5116	2.8497	2.8497	2.1574	2.1914	2.1914	2.1574	2.1914	2.1914	2.1574	2.1914	2.1914
C3	1.5350	2.5717		2.4701	2.4701	3.9329	3.0605	3.0605	1.0884	1.0863	1.0863	2.6653	3.4442	2.7415	2.6653	2.7415	3.4442	4.7222	4.2710	4.2710	4.0472	2.7493	3.4505	4.0472	3.4505	2.7493
C4	1.5350	2.5717	2.4701		2.4701	3.0605	3.0605	3.9329	2.6653	2.7415	3.4442	1.0884	1.0863	1.0863	2.6653	3.4442	2.7415	4.0472	2.7493	3.4505	4.0472	3.4505	2.7493	4.7222	4.2710	4.2710
C5	1.5350	2.5717	2.4701	2.4701		3.0605	3.9329	3.0605	2.6653	3.4442	2.7415	2.6653	2.7415	3.4442	1.0884	1.0863	1.0863	4.0472	3.4505	2.7493	4.7222	4.2710	4.2710	4.0472	2.7493	3.4505
C6	2.5717	1.5350	3.9329	3.0605	3.0605		2.4701	2.4701	4.7222	4.2710	4.2710	4.0472	2.7493	3.4505	4.0472	3.4505	2.7493	1.0884	1.0863	1.0863	2.6653	3.4442	2.7415	2.6653	2.7415	3.4442
C7	2.5717	1.5350	3.0605	3.0605	3.9329	2.4701		2.4701	4.0472	2.7493	3.4505	4.0472	3.4505	2.7493	4.7222	4.2710	4.2710	2.6653	2.7415	3.4442	1.0884	1.0863	1.0863	2.6653	3.4442	2.7415
C8	2.5717	1.5350	3.0605	3.9329	3.0605	2.4701	2.4701		4.0472	3.4505	2.7493	4.7222	4.2710	4.2710	4.0472	2.7493	3.4505	2.6653	3.4442	2.7415	2.6653	2.7415	3.4442	1.0884	1.0863	1.0863
H9	2.1574	3.5116	1.0884	2.6653	2.6653	4.7222	4.0472	4.0472		1.7499	1.7499	2.3962	3.6641	3.0345	2.3962	3.0345	3.6641	5.6124	4.9371	4.9371	5.0752	3.7432	4.2695	5.0752	4.2695	3.7432
H10	2.1914	2.8497	1.0863	2.7415	3.4442	4.2710	2.7493	3.4505	1.7499		1.7599	3.0345	3.7669	2.5649	3.6641	3.7669	4.3248	4.9371	4.5031	4.8347	3.7432	2.1613	3.0307	4.2695	4.0983	3.0307
H11	2.1914	2.8497	1.0863	3.4442	2.7415	4.2710	3.4505	2.7493	1.7499	1.7599		3.6641	4.3248	3.7669	3.0345	2.5649	3.7669	4.9371	4.8347	4.5031	4.2695	3.0307	4.0983	3.7432	3.0307	2.1613
H12	2.1574	3.5116	2.6653	1.0884	2.6653	4.0472	4.0472	4.7222	2.3962	3.0345	3.6641		1.7499	1.7499	2.3963	3.6641	3.0345	5.0752	3.7432	4.2695	5.0752	4.2695	3.7432	5.6124	4.9371	4.9371
H13	2.1914	2.8497	3.4442	1.0863	2.7415	2.7493	3.4505	4.2710	3.6641	3.7669	4.3248	1.7499		1.7599	3.0345	3.7669	2.5649	3.7432	2.1613	3.0307	4.2695	4.0983	3.0307	4.9371	4.5031	4.8347
H14	2.1914	2.8497	2.7415	1.0863	3.4442	3.4505	2.7493	4.2710	3.0345	2.5649	3.7669	1.7499	1.7599		3.6641	4.3248	3.7669	4.2695	3.0307	4.0983	3.7432	3.0307	2.1613	4.9371	4.8347	4.5031
H15	2.1574	3.5116	2.6653	2.6653	1.0884	4.0472	4.7222	4.0472	2.3962	3.6641	3.0345	2.3963	3.0345	3.6641		1.7499	1.7499	5.0752	4.2695	3.7432	5.6124	4.9371	4.9371	5.0752	3.7432	4.2695
H16	2.1914	2.8497	2.7415	3.4442	1.0863	3.4505	4.2710	2.7493	3.0345	3.7669	2.5649	3.6641	3.7669	4.3248	1.7499		1.7599	4.2695	4.0983	3.0307	4.9371	4.5031	4.8347	3.7432	2.1613	3.0307
H17	2.1914	2.8497	3.4442	2.7415	1.0863	2.7493	4.2710	3.4505	3.6641	4.3248	3.7669	3.0345	2.5649	3.7669	1.7499	1.7599		3.7432	3.0307	2.1613	4.9371	4.8347	4.5031	4.2695	3.0307	4.0983
H18	3.5116	2.1574	4.7222	4.0472	4.0472	1.0884	2.6653	2.6653	5.6124	4.9371	4.9371	5.0752	3.7432	4.2695	5.0752	4.2695	3.7432		1.7499	1.7499	2.3962	3.6641	3.0345	2.3962	3.0345	3.6641
H19	2.8497	2.1914	4.2710	2.7493	3.4505	1.0863	2.7415	3.4442	4.9371	4.5031	4.8347	3.7432	2.1613	3.0307	4.2695	4.0983	3.0307	1.7499		1.7599	3.0345	3.7669	2.5649	3.6641	3.7669	4.3248
H20	2.8497	2.1914	4.2710	3.4505	2.7493	1.0863	3.4442	2.7415	4.9371	4.8347	4.5031	4.2695	3.0307	4.0983	3.7432	3.0307	2.1613	1.7499	1.7599		3.6641	4.3248	3.7669	3.0345	2.5649	3.7669
H21	3.5116	2.1574	4.0472	4.0472	4.7222	2.6653	1.0884	2.6653	5.0752	3.7432	4.2695	5.0752	4.2695	3.7432	5.6124	4.9371	4.9371	2.3962	3.0345	3.6641		1.7499	1.7499	2.3963	3.6641	3.0345
H22	2.8497	2.1914	2.7493	3.4505	4.2710	3.4442	1.0863	2.7415	3.7432	2.1613	3.0307	4.2695	4.0983	3.0307	4.9371	4.5031	4.8347	3.6641	3.7669	4.3248	1.7499		1.7599	3.0345	3.7669	2.5649
H23	2.8497	2.1914	3.4505	2.7493	4.2710	2.7415	1.0863	3.4442	4.2695	3.0307	4.0983	3.7432	3.0307	2.1613	4.9371	4.8347	4.5031	3.0345	2.5649	3.7669	1.7499	1.7599		3.6641	4.3248	3.7669
H24	3.5116	2.1574	4.0472	4.7222	4.0472	2.6653	2.6653	1.0884	5.0752	4.2695	3.7432	5.6124	4.9371	4.9371	5.0752	3.7432	4.2695	2.3962	3.6641	3.0345	2.3963	3.0345	3.6641		1.7499	1.7499
H25	2.8497	2.1914	3.4505	4.2710	2.7493	2.7415	3.4442	1.0863	4.2695	4.0983	3.0307	4.9371	4.5031	4.8347	3.7432	2.1613	3.0307	3.0345	3.7669	2.5649	3.6641	3.7669	4.3248	1.7499		1.7599
H26	2.8497	2.1914	2.7493	4.2710	3.4505	3.4442	2.7415	1.0863	3.7432	3.0307	2.1613	4.9371	4.8347	4.5031	4.2695	3.0307	4.0983	3.6641	4.3248	3.7669	3.0345	2.5649	3.7669	1.7499	1.7599

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.711	C1	C2	C7	111.711
C1	C2	C8	111.711	C1	C3	H9	109.465
C1	C3	H10	112.309	C1	C3	H11	112.309
C1	C4	H12	109.465	C1	C4	H13	112.309
C1	C4	H14	112.309	C1	C5	H15	109.465
C1	C5	H16	112.309	C1	C5	H17	112.309
C2	C1	C3	111.711	C2	C1	C4	111.711
C2	C1	C5	111.711	C2	C6	H18	109.465
C2	C6	H19	112.309	C2	C6	H20	112.309
C2	C7	H21	109.465	C2	C7	H22	112.309
C2	C7	H23	112.309	C2	C8	H24	109.465
C2	C8	H25	112.309	C2	C8	H26	112.309
C3	C1	C4	107.142	C3	C1	C5	107.142
C4	C1	C5	107.142	C6	C2	C7	107.142
C6	C2	C8	107.142	C7	C2	C8	107.142
H9	C3	H10	107.154	H9	C3	H11	107.154
H10	C3	H11	108.192	H12	C4	H13	107.154
H12	C4	H14	107.154	H13	C4	H14	108.192
H15	C5	H16	107.154	H15	C5	H17	107.154
H16	C5	H17	108.192	H18	C6	H19	107.154
H18	C6	H20	107.154	H19	C6	H20	108.192
H21	C7	H22	107.154	H21	C7	H23	107.154
H22	C7	H23	108.192	H24	C8	H25	107.154
H24	C8	H26	107.154	H25	C8	H26	108.192

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/6-31G*

States and conformations

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

using model chemistry: CID/6-31G*

States and conformations

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