CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-310.198202
Energy at 298.15K
HF Energy	-309.764481
Nuclear repulsion energy	429.253030

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3551	3096	0.00
2	A_1g	3379	2946	0.00
3	A_1g	1749	1525	0.00
4	A_1g	1643	1433	0.00
5	A_1g	1477	1287	0.00
6	A_1g	1014	884	0.00
7	A_1g	690	601	0.00
8	A_1g	389	339	0.00
9	A_1u	3567	3110	0.00
10	A_1u	1752	1528	0.00
11	A_1u	1084	945	0.00
12	A_1u	279	243	0.00
13	A_1u	72i	63i	0.00
14	A_2g	3558	3103	0.00
15	A_2g	1733	1511	0.00
16	A_2g	1072	935	0.00
17	A_2g	187	163	0.00
18	A_2u	3549	3094	21.70
19	A_2u	3373	2941	4.50
20	A_2u	1746	1523	4.79
21	A_2u	1626	1418	0.39
22	A_2u	1349	1176	42.13
23	A_2u	886	772	0.65
24	A_2u	498	434	0.02
25	E_g	3567	3110	0.00
25	E_g	3567	3110	0.00
26	E_g	3547	3092	0.00
26	E_g	3547	3092	0.00
27	E_g	3375	2943	0.00
27	E_g	3375	2943	0.00
28	E_g	1758	1533	0.00
28	E_g	1758	1533	0.00
29	E_g	1734	1512	0.00
29	E_g	1734	1512	0.00
30	E_g	1613	1407	0.00
30	E_g	1613	1407	0.00
31	E_g	1435	1251	0.00
31	E_g	1435	1251	0.00
32	E_g	1185	1033	0.00
32	E_g	1185	1033	0.00
33	E_g	1045	911	0.00
33	E_g	1045	911	0.00
34	E_g	497	434	0.00
34	E_g	497	434	0.00
35	E_g	391	341	0.00
35	E_g	391	341	0.00
36	E_g	239	209	0.00
36	E_g	239	209	0.00
37	E_u	3563	3106	10.75
37	E_u	3563	3106	10.75
38	E_u	3548	3094	0.36
38	E_u	3548	3094	0.36
39	E_u	3379	2946	7.02
39	E_u	3379	2946	7.02
40	E_u	1746	1523	1.36
40	E_u	1746	1523	1.36
41	E_u	1734	1512	0.15
41	E_u	1734	1512	0.15
42	E_u	1617	1410	0.71
42	E_u	1617	1410	0.71
43	E_u	1362	1188	12.50
43	E_u	1362	1188	12.50
44	E_u	1143	996	0.32
44	E_u	1143	996	0.32
45	E_u	1054	919	1.52
45	E_u	1054	919	1.52
46	E_u	400	349	0.08
46	E_u	400	349	0.08
47	E_u	305	266	0.00
47	E_u	305	266	0.00
48	E_u	247	216	0.03
48	E_u	247	216	0.03

Unscaled Zero Point Vibrational Energy (zpe) 60523.4 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 52770.3 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/STO-3G

A	B	C
0.07463	0.05310	0.05310

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

Geometric Data calculated at MP2/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
C2	0.000	0.000	-0.805
C3	0.000	1.464	1.383
C4	-1.268	-0.732	1.383
C5	1.268	-0.732	1.383
C6	0.000	-1.464	-1.383
C7	-1.268	0.732	-1.383
C8	1.268	0.732	-1.383
H9	0.000	1.423	2.486
H10	-0.894	2.026	1.068
H11	0.894	2.026	1.068
H12	-1.232	-0.711	2.486
H13	-1.307	-1.787	1.068
H14	-2.202	-0.238	1.068
H15	1.232	-0.711	2.486
H16	2.202	-0.238	1.068
H17	1.307	-1.787	1.068
H18	0.000	-1.423	-2.486
H19	-0.894	-2.026	-1.068
H20	0.894	-2.026	-1.068
H21	-1.232	0.711	-2.486
H22	-1.307	1.787	-1.068
H23	-2.202	0.238	-1.068
H24	1.232	0.711	-2.486
H25	2.202	0.238	-1.068
H26	1.307	1.787	-1.068

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		1.6098	1.5743	1.5743	1.5743	2.6329	2.6329	2.6329	2.2026	2.2300	2.2300	2.2026	2.2300	2.2300	2.2026	2.2300	2.2300	3.5855	2.9003	2.9003	3.5855	2.9003	2.9003	3.5855	2.9003	2.9003
C2	1.6098		2.6329	2.6329	2.6329	1.5743	1.5743	1.5743	3.5855	2.9003	2.9003	3.5855	2.9003	2.9003	3.5855	2.9003	2.9003	2.2026	2.2300	2.2300	2.2026	2.2300	2.2300	2.2026	2.2300	2.2300
C3	1.5743	2.6329		2.5360	2.5360	4.0286	3.1303	3.1303	1.1036	1.1021	1.1021	2.7327	3.5186	2.8009	2.7327	2.8009	3.5186	4.8279	4.3577	4.3577	4.1303	2.7971	3.5156	4.1303	3.5156	2.7971
C4	1.5743	2.6329	2.5360		2.5360	3.1303	3.1303	4.0286	2.7327	2.8009	3.5186	1.1036	1.1021	1.1021	2.7327	3.5186	2.8009	4.1303	2.7971	3.5156	4.1303	3.5156	2.7971	4.8279	4.3577	4.3577
C5	1.5743	2.6329	2.5360	2.5360		3.1303	4.0286	3.1303	2.7327	3.5186	2.8009	2.7327	2.8009	3.5186	1.1036	1.1021	1.1021	4.1303	3.5156	2.7971	4.8279	4.3577	4.3577	4.1303	2.7971	3.5156
C6	2.6329	1.5743	4.0286	3.1303	3.1303		2.5360	2.5360	4.8279	4.3577	4.3577	4.1303	2.7971	3.5156	4.1303	3.5156	2.7971	1.1036	1.1021	1.1021	2.7327	3.5186	2.8009	2.7327	2.8009	3.5186
C7	2.6329	1.5743	3.1303	3.1303	4.0286	2.5360		2.5360	4.1303	2.7971	3.5156	4.1303	3.5156	2.7971	4.8279	4.3577	4.3577	2.7327	2.8009	3.5186	1.1036	1.1021	1.1021	2.7327	3.5186	2.8009
C8	2.6329	1.5743	3.1303	4.0286	3.1303	2.5360	2.5360		4.1303	3.5156	2.7971	4.8279	4.3577	4.3577	4.1303	2.7971	3.5156	2.7327	3.5186	2.8009	2.7327	2.8009	3.5186	1.1036	1.1021	1.1021
H9	2.2026	3.5855	1.1036	2.7327	2.7327	4.8279	4.1303	4.1303		1.7816	1.7816	2.4644	3.7450	3.1012	2.4644	3.1012	3.7450	5.7292	5.0326	5.0326	5.1720	3.8047	4.3455	5.1720	4.3455	3.8047
H10	2.2300	2.9003	1.1021	2.8009	3.5186	4.3577	2.7971	3.5156	1.7816		1.7886	3.1012	3.8355	2.6145	3.7450	3.8355	4.4031	5.0326	4.5803	4.9171	3.8047	2.1889	3.0769	4.3455	4.1645	3.0769
H11	2.2300	2.9003	1.1021	3.5186	2.8009	4.3577	3.5156	2.7971	1.7816	1.7886		3.7450	4.4031	3.8355	3.1012	2.6145	3.8355	5.0326	4.9171	4.5803	4.3455	3.0769	4.1645	3.8047	3.0769	2.1889
H12	2.2026	3.5855	2.7327	1.1036	2.7327	4.1303	4.1303	4.8279	2.4644	3.1012	3.7450		1.7816	1.7816	2.4644	3.7450	3.1012	5.1720	3.8047	4.3455	5.1720	4.3455	3.8047	5.7292	5.0326	5.0326
H13	2.2300	2.9003	3.5186	1.1021	2.8009	2.7971	3.5156	4.3577	3.7450	3.8355	4.4031	1.7816		1.7886	3.1012	3.8355	2.6145	3.8047	2.1889	3.0769	4.3455	4.1645	3.0769	5.0326	4.5803	4.9171
H14	2.2300	2.9003	2.8009	1.1021	3.5186	3.5156	2.7971	4.3577	3.1012	2.6145	3.8355	1.7816	1.7886		3.7450	4.4031	3.8355	4.3455	3.0769	4.1645	3.8047	3.0769	2.1889	5.0326	4.9171	4.5803
H15	2.2026	3.5855	2.7327	2.7327	1.1036	4.1303	4.8279	4.1303	2.4644	3.7450	3.1012	2.4644	3.1012	3.7450		1.7816	1.7816	5.1720	4.3455	3.8047	5.7292	5.0326	5.0326	5.1720	3.8047	4.3455
H16	2.2300	2.9003	2.8009	3.5186	1.1021	3.5156	4.3577	2.7971	3.1012	3.8355	2.6145	3.7450	3.8355	4.4031	1.7816		1.7886	4.3455	4.1645	3.0769	5.0326	4.5803	4.9171	3.8047	2.1889	3.0769
H17	2.2300	2.9003	3.5186	2.8009	1.1021	2.7971	4.3577	3.5156	3.7450	4.4031	3.8355	3.1012	2.6145	3.8355	1.7816	1.7886		3.8047	3.0769	2.1889	5.0326	4.9171	4.5803	4.3455	3.0769	4.1645
H18	3.5855	2.2026	4.8279	4.1303	4.1303	1.1036	2.7327	2.7327	5.7292	5.0326	5.0326	5.1720	3.8047	4.3455	5.1720	4.3455	3.8047		1.7816	1.7816	2.4644	3.7450	3.1012	2.4644	3.1012	3.7450
H19	2.9003	2.2300	4.3577	2.7971	3.5156	1.1021	2.8009	3.5186	5.0326	4.5803	4.9171	3.8047	2.1889	3.0769	4.3455	4.1645	3.0769	1.7816		1.7886	3.1012	3.8355	2.6145	3.7450	3.8355	4.4031
H20	2.9003	2.2300	4.3577	3.5156	2.7971	1.1021	3.5186	2.8009	5.0326	4.9171	4.5803	4.3455	3.0769	4.1645	3.8047	3.0769	2.1889	1.7816	1.7886		3.7450	4.4031	3.8355	3.1012	2.6145	3.8355
H21	3.5855	2.2026	4.1303	4.1303	4.8279	2.7327	1.1036	2.7327	5.1720	3.8047	4.3455	5.1720	4.3455	3.8047	5.7292	5.0326	5.0326	2.4644	3.1012	3.7450		1.7816	1.7816	2.4644	3.7450	3.1012
H22	2.9003	2.2300	2.7971	3.5156	4.3577	3.5186	1.1021	2.8009	3.8047	2.1889	3.0769	4.3455	4.1645	3.0769	5.0326	4.5803	4.9171	3.7450	3.8355	4.4031	1.7816		1.7886	3.1012	3.8355	2.6145
H23	2.9003	2.2300	3.5156	2.7971	4.3577	2.8009	1.1021	3.5186	4.3455	3.0769	4.1645	3.8047	3.0769	2.1889	5.0326	4.9171	4.5803	3.1012	2.6145	3.8355	1.7816	1.7886		3.7450	4.4031	3.8355
H24	3.5855	2.2026	4.1303	4.8279	4.1303	2.7327	2.7327	1.1036	5.1720	4.3455	3.8047	5.7292	5.0326	5.0326	5.1720	3.8047	4.3455	2.4644	3.7450	3.1012	2.4644	3.1012	3.7450		1.7816	1.7816
H25	2.9003	2.2300	3.5156	4.3577	2.7971	2.8009	3.5186	1.1021	4.3455	4.1645	3.0769	5.0326	4.5803	4.9171	3.8047	2.1889	3.0769	3.1012	3.8355	2.6145	3.7450	3.8355	4.4031	1.7816		1.7886
H26	2.9003	2.2300	2.7971	4.3577	3.5156	3.5186	2.8009	1.1021	3.8047	3.0769	2.1889	5.0326	4.9171	4.5803	4.3455	3.0769	4.1645	3.7450	4.4031	3.8355	3.1012	2.6145	3.8355	1.7816	1.7886

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.560	C1	C2	C7	111.560
C1	C2	C8	111.560	C1	C3	H9	109.415
C1	C3	H10	111.646	C1	C3	H11	111.646
C1	C4	H12	109.415	C1	C4	H13	111.646
C1	C4	H14	111.646	C1	C5	H15	109.415
C1	C5	H16	111.646	C1	C5	H17	111.646
C2	C1	C3	111.560	C2	C1	C4	111.560
C2	C1	C5	111.560	C2	C6	H18	109.415
C2	C6	H19	111.646	C2	C6	H20	111.646
C2	C7	H21	109.415	C2	C7	H22	111.646
C2	C7	H23	111.646	C2	C8	H24	109.415
C2	C8	H25	111.646	C2	C8	H26	111.646
C3	C1	C4	107.304	C3	C1	C5	107.304
C4	C1	C5	107.304	C6	C2	C7	107.304
C6	C2	C8	107.304	C7	C2	C8	107.304
H9	C3	H10	107.752	H9	C3	H11	107.752
H10	C3	H11	108.477	H12	C4	H13	107.752
H12	C4	H14	107.752	H13	C4	H14	108.477
H15	C5	H16	107.752	H15	C5	H17	107.752
H16	C5	H17	108.477	H18	C6	H19	107.752
H18	C6	H20	107.752	H19	C6	H20	108.477
H21	C7	H22	107.752	H21	C7	H23	107.752
H22	C7	H23	108.477	H24	C8	H25	107.752
H24	C8	H26	107.752	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: MP2/STO-3G

States and conformations

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

using model chemistry: MP2/STO-3G

States and conformations

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