CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G*

	hartrees
Energy at 0K	-314.613336
Energy at 298.15K
HF Energy	-313.473220
Nuclear repulsion energy	437.815341

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 MP2/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3159	3002	0.00
2	A_1g	3083	2930	0.00
3	A_1g	1561	1484	0.00
4	A_1g	1473	1400	0.00
5	A_1g	1312	1247	0.00
6	A_1g	921	875	0.00
7	A_1g	663	630	0.00
8	A_1g	395	376	0.00
9	A_1u	3181	3023	0.00
10	A_1u	1538	1462	0.00
11	A_1u	975	927	0.00
12	A_1u	288	274	0.00
13	A_1u	112i	106i	0.00
14	A_2g	3162	3005	0.00
15	A_2g	1506	1431	0.00
16	A_2g	960	912	0.00
17	A_2g	161	153	0.00
18	A_2u	3154	2997	139.98
19	A_2u	3072	2919	42.36
20	A_2u	1562	1485	34.11
21	A_2u	1450	1378	37.59
22	A_2u	1229	1168	23.15
23	A_2u	822	781	4.11
24	A_2u	497	472	0.03
25	E_g	3180	3022	0.00
25	E_g	3180	3022	0.00
26	E_g	3146	2990	0.00
26	E_g	3146	2990	0.00
27	E_g	3069	2916	0.00
27	E_g	3069	2916	0.00
28	E_g	1561	1483	0.00
28	E_g	1561	1483	0.00
29	E_g	1524	1448	0.00
29	E_g	1524	1448	0.00
30	E_g	1425	1354	0.00
30	E_g	1425	1354	0.00
31	E_g	1297	1233	0.00
31	E_g	1297	1233	0.00
32	E_g	1080	1027	0.00
32	E_g	1080	1027	0.00
33	E_g	955	908	0.00
33	E_g	955	908	0.00
34	E_g	477	453	0.00
34	E_g	477	453	0.00
35	E_g	406	385	0.00
35	E_g	406	385	0.00
36	E_g	245	232	0.00
36	E_g	245	232	0.00
37	E_u	3173	3016	95.44
37	E_u	3173	3016	95.44
38	E_u	3150	2993	1.60
38	E_u	3150	2993	1.60
39	E_u	3073	2920	38.07
39	E_u	3073	2920	38.07
40	E_u	1544	1467	18.39
40	E_u	1544	1467	18.39
41	E_u	1520	1444	0.91
41	E_u	1520	1444	0.91
42	E_u	1435	1364	24.08
42	E_u	1435	1364	24.08
43	E_u	1237	1176	3.68
43	E_u	1237	1176	3.68
44	E_u	1033	982	0.22
44	E_u	1033	982	0.22
45	E_u	967	919	1.58
45	E_u	967	919	1.58
46	E_u	397	377	0.03
46	E_u	397	377	0.03
47	E_u	311	296	0.02
47	E_u	311	296	0.02
48	E_u	270	256	0.01
48	E_u	270	256	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54479.6 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 51772.0 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 MP2/6-311G*

A	B	C
0.07799	0.05539	0.05539

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

Geometric Data calculated at MP2/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
C3	0.000	1.425	1.381
C4	-1.234	-0.712	1.381
C5	1.234	-0.712	1.381
C6	0.000	-1.425	-1.381
C7	-1.234	0.712	-1.381
C8	1.234	0.712	-1.381
H9	0.000	1.368	2.475
H10	-0.885	1.996	1.093
H11	0.885	1.996	1.093
H12	-1.185	-0.684	2.475
H13	-1.286	-1.765	1.093
H14	-2.171	-0.231	1.093
H15	1.185	-0.684	2.475
H16	2.171	-0.231	1.093
H17	1.286	-1.765	1.093
H18	0.000	-1.368	-2.475
H19	-0.885	-1.996	-1.093
H20	0.885	-1.996	-1.093
H21	-1.185	0.684	-2.475
H22	-1.286	1.765	-1.093
H23	-2.171	0.231	-1.093
H24	1.185	0.684	-2.475
H25	2.171	0.231	-1.093
H26	1.286	1.765	-1.093

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		1.5917	1.5404	1.5404	1.5404	2.6019	2.6019	2.6019	2.1656	2.2033	2.2033	2.1656	2.2033	2.2033	2.1656	2.2033	2.2033	3.5451	2.8868	2.8868	3.5451	2.8868	2.8868	3.5451	2.8868	2.8868
C2	1.5917		2.6019	2.6019	2.6019	1.5404	1.5404	1.5404	3.5451	2.8868	2.8868	3.5451	2.8868	2.8868	3.5451	2.8868	2.8868	2.1656	2.2033	2.2033	2.1656	2.2033	2.2033	2.1656	2.2033	2.2033
C3	1.5404	2.6019		2.4681	2.4681	3.9688	3.1081	3.1081	1.0951	1.0921	1.0921	2.6546	3.4509	2.7456	2.6546	2.7456	3.4509	4.7611	4.3133	4.3133	4.1012	2.8086	3.5013	4.1012	3.5013	2.8086
C4	1.5404	2.6019	2.4681		2.4681	3.1081	3.1081	3.9688	2.6546	2.7456	3.4509	1.0951	1.0921	1.0921	2.6546	3.4509	2.7456	4.1012	2.8086	3.5013	4.1012	3.5013	2.8086	4.7611	4.3133	4.3133
C5	1.5404	2.6019	2.4681	2.4681		3.1081	3.9688	3.1081	2.6546	3.4509	2.7456	2.6546	2.7456	3.4509	1.0951	1.0921	1.0921	4.1012	3.5013	2.8086	4.7611	4.3133	4.3133	4.1012	2.8086	3.5013
C6	2.6019	1.5404	3.9688	3.1081	3.1081		2.4681	2.4681	4.7611	4.3133	4.3133	4.1012	2.8086	3.5013	4.1012	3.5013	2.8086	1.0951	1.0921	1.0921	2.6546	3.4509	2.7456	2.6546	2.7456	3.4509
C7	2.6019	1.5404	3.1081	3.1081	3.9688	2.4681		2.4681	4.1012	2.8086	3.5013	4.1012	3.5013	2.8086	4.7611	4.3133	4.3133	2.6546	2.7456	3.4509	1.0951	1.0921	1.0921	2.6546	3.4509	2.7456
C8	2.6019	1.5404	3.1081	3.9688	3.1081	2.4681	2.4681		4.1012	3.5013	2.8086	4.7611	4.3133	4.3133	4.1012	2.8086	3.5013	2.6546	3.4509	2.7456	2.6546	2.7456	3.4509	1.0951	1.0921	1.0921
H9	2.1656	3.5451	1.0951	2.6546	2.6546	4.7611	4.1012	4.1012		1.7571	1.7571	2.3694	3.6572	3.0298	2.3694	3.0298	3.6572	5.6552	4.9825	4.9825	5.1350	3.8128	4.3281	5.1350	4.3281	3.8128
H10	2.2033	2.8868	1.0921	2.7456	3.4509	4.3133	2.8086	3.5013	1.7571		1.7708	3.0298	3.7815	2.5712	3.6572	3.7815	4.3420	4.9825	4.5505	4.8829	3.8128	2.2339	3.0892	4.3281	4.1512	3.0892
H11	2.2033	2.8868	1.0921	3.4509	2.7456	4.3133	3.5013	2.8086	1.7571	1.7708		3.6572	4.3420	3.7815	3.0298	2.5712	3.7815	4.9825	4.8829	4.5505	4.3281	3.0892	4.1512	3.8128	3.0892	2.2339
H12	2.1656	3.5451	2.6546	1.0951	2.6546	4.1012	4.1012	4.7611	2.3694	3.0298	3.6572		1.7571	1.7571	2.3694	3.6572	3.0298	5.1350	3.8128	4.3281	5.1350	4.3281	3.8128	5.6552	4.9825	4.9825
H13	2.2033	2.8868	3.4509	1.0921	2.7456	2.8086	3.5013	4.3133	3.6572	3.7815	4.3420	1.7571		1.7708	3.0298	3.7815	2.5712	3.8128	2.2339	3.0892	4.3281	4.1512	3.0892	4.9825	4.5505	4.8829
H14	2.2033	2.8868	2.7456	1.0921	3.4509	3.5013	2.8086	4.3133	3.0298	2.5712	3.7815	1.7571	1.7708		3.6572	4.3420	3.7815	4.3281	3.0892	4.1512	3.8128	3.0892	2.2339	4.9825	4.8829	4.5505
H15	2.1656	3.5451	2.6546	2.6546	1.0951	4.1012	4.7611	4.1012	2.3694	3.6572	3.0298	2.3694	3.0298	3.6572		1.7571	1.7571	5.1350	4.3281	3.8128	5.6552	4.9825	4.9825	5.1350	3.8128	4.3281
H16	2.2033	2.8868	2.7456	3.4509	1.0921	3.5013	4.3133	2.8086	3.0298	3.7815	2.5712	3.6572	3.7815	4.3420	1.7571		1.7708	4.3281	4.1512	3.0892	4.9825	4.5505	4.8829	3.8128	2.2339	3.0892
H17	2.2033	2.8868	3.4509	2.7456	1.0921	2.8086	4.3133	3.5013	3.6572	4.3420	3.7815	3.0298	2.5712	3.7815	1.7571	1.7708		3.8128	3.0892	2.2339	4.9825	4.8829	4.5505	4.3281	3.0892	4.1512
H18	3.5451	2.1656	4.7611	4.1012	4.1012	1.0951	2.6546	2.6546	5.6552	4.9825	4.9825	5.1350	3.8128	4.3281	5.1350	4.3281	3.8128		1.7571	1.7571	2.3694	3.6572	3.0298	2.3694	3.0298	3.6572
H19	2.8868	2.2033	4.3133	2.8086	3.5013	1.0921	2.7456	3.4509	4.9825	4.5505	4.8829	3.8128	2.2339	3.0892	4.3281	4.1512	3.0892	1.7571		1.7708	3.0298	3.7815	2.5712	3.6572	3.7815	4.3420
H20	2.8868	2.2033	4.3133	3.5013	2.8086	1.0921	3.4509	2.7456	4.9825	4.8829	4.5505	4.3281	3.0892	4.1512	3.8128	3.0892	2.2339	1.7571	1.7708		3.6572	4.3420	3.7815	3.0298	2.5712	3.7815
H21	3.5451	2.1656	4.1012	4.1012	4.7611	2.6546	1.0951	2.6546	5.1350	3.8128	4.3281	5.1350	4.3281	3.8128	5.6552	4.9825	4.9825	2.3694	3.0298	3.6572		1.7571	1.7571	2.3694	3.6572	3.0298
H22	2.8868	2.2033	2.8086	3.5013	4.3133	3.4509	1.0921	2.7456	3.8128	2.2339	3.0892	4.3281	4.1512	3.0892	4.9825	4.5505	4.8829	3.6572	3.7815	4.3420	1.7571		1.7708	3.0298	3.7815	2.5712
H23	2.8868	2.2033	3.5013	2.8086	4.3133	2.7456	1.0921	3.4509	4.3281	3.0892	4.1512	3.8128	3.0892	2.2339	4.9825	4.8829	4.5505	3.0298	2.5712	3.7815	1.7571	1.7708		3.6572	4.3420	3.7815
H24	3.5451	2.1656	4.1012	4.7611	4.1012	2.6546	2.6546	1.0951	5.1350	4.3281	3.8128	5.6552	4.9825	4.9825	5.1350	3.8128	4.3281	2.3694	3.6572	3.0298	2.3694	3.0298	3.6572		1.7571	1.7571
H25	2.8868	2.2033	3.5013	4.3133	2.8086	2.7456	3.4509	1.0921	4.3281	4.1512	3.0892	4.9825	4.5505	4.8829	3.8128	2.2339	3.0892	3.0298	3.7815	2.5712	3.6572	3.7815	4.3420	1.7571		1.7708
H26	2.8868	2.2033	2.8086	4.3133	3.5013	3.4509	2.7456	1.0921	3.8128	3.0892	2.2339	4.9825	4.8829	4.5505	4.3281	3.0892	4.1512	3.6572	4.3420	3.7815	3.0298	2.5712	3.7815	1.7571	1.7708

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.330	C1	C2	C7	112.330
C1	C2	C8	112.330	C1	C3	H9	109.348
C1	C3	H10	112.525	C1	C3	H11	112.525
C1	C4	H12	109.348	C1	C4	H13	112.525
C1	C4	H14	112.525	C1	C5	H15	109.348
C1	C5	H16	112.525	C1	C5	H17	112.525
C2	C1	C3	112.330	C2	C1	C4	112.330
C2	C1	C5	112.330	C2	C6	H18	109.348
C2	C6	H19	112.525	C2	C6	H20	112.525
C2	C7	H21	109.348	C2	C7	H22	112.525
C2	C7	H23	112.525	C2	C8	H24	109.348
C2	C8	H25	112.525	C2	C8	H26	112.525
C3	C1	C4	106.468	C3	C1	C5	106.468
C4	C1	C5	106.468	C6	C2	C7	106.468
C6	C2	C8	106.468	C7	C2	C8	106.468
H9	C3	H10	106.907	H9	C3	H11	106.907
H10	C3	H11	108.328	H12	C4	H13	106.907
H12	C4	H14	106.907	H13	C4	H14	108.328
H15	C5	H16	106.907	H15	C5	H17	106.907
H16	C5	H17	108.328	H18	C6	H19	106.907
H18	C6	H20	106.907	H19	C6	H20	108.328
H21	C7	H22	106.907	H21	C7	H23	106.907
H22	C7	H23	108.328	H24	C8	H25	106.907
H24	C8	H26	106.907	H25	C8	H26	108.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-311G*

States and conformations

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

using model chemistry: MP2/6-311G*

States and conformations

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