CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-315.731810
Energy at 298.15K
HF Energy	-315.731810
Nuclear repulsion energy	438.497538

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 mPW1PW91/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3131	2987	0.00
2	A_1g	3069	2928	0.00
3	A_1g	1525	1455	0.00
4	A_1g	1440	1374	0.00
5	A_1g	1290	1230	0.00
6	A_1g	894	853	0.00
7	A_1g	652	622	0.00
8	A_1g	386	368	0.00
9	A_1u	3148	3003	0.00
10	A_1u	1505	1436	0.00
11	A_1u	956	912	0.00
12	A_1u	283	270	0.00
13	A_1u	92i	87i	0.00
14	A_2g	3136	2992	0.00
15	A_2g	1469	1401	0.00
16	A_2g	944	901	0.00
17	A_2g	143	137	0.00
18	A_2u	3128	2984	137.46
19	A_2u	3061	2920	53.35
20	A_2u	1524	1454	30.42
21	A_2u	1418	1353	36.57
22	A_2u	1213	1157	27.25
23	A_2u	812	775	3.83
24	A_2u	478	456	0.06
25	E_g	3149	3004	0.00
25	E_g	3149	3004	0.00
26	E_g	3120	2977	0.00
26	E_g	3120	2977	0.00
27	E_g	3056	2916	0.00
27	E_g	3056	2916	0.00
28	E_g	1527	1457	0.00
28	E_g	1527	1457	0.00
29	E_g	1489	1421	0.00
29	E_g	1489	1421	0.00
30	E_g	1393	1329	0.00
30	E_g	1393	1329	0.00
31	E_g	1281	1222	0.00
31	E_g	1281	1222	0.00
32	E_g	1061	1013	0.00
32	E_g	1061	1013	0.00
33	E_g	934	891	0.00
33	E_g	934	891	0.00
34	E_g	468	447	0.00
34	E_g	468	447	0.00
35	E_g	389	371	0.00
35	E_g	389	371	0.00
36	E_g	229	218	0.00
36	E_g	229	218	0.00
37	E_u	3145	3000	99.02
37	E_u	3145	3000	99.01
38	E_u	3123	2980	4.92
38	E_u	3123	2980	4.92
39	E_u	3058	2918	44.69
39	E_u	3058	2918	44.70
40	E_u	1507	1438	13.34
40	E_u	1507	1438	13.34
41	E_u	1486	1417	1.22
41	E_u	1486	1417	1.22
42	E_u	1403	1338	20.09
42	E_u	1403	1338	20.09
43	E_u	1217	1161	5.58
43	E_u	1217	1161	5.58
44	E_u	1013	966	0.27
44	E_u	1013	966	0.27
45	E_u	945	901	1.36
45	E_u	945	901	1.36
46	E_u	382	364	0.04
46	E_u	382	364	0.04
47	E_u	308	294	0.00
47	E_u	308	294	0.00
48	E_u	236	225	0.03
48	E_u	236	225	0.03

Unscaled Zero Point Vibrational Energy (zpe) 53674.2 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 51205.2 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 mPW1PW91/TZVP

A	B	C
0.07814	0.05559	0.05559

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

Geometric Data calculated at mPW1PW91/TZVP

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	1.427	1.350
C4	-1.236	-0.714	1.350
C5	1.236	-0.714	1.350
C6	0.000	-1.427	-1.350
C7	-1.236	0.714	-1.350
C8	1.236	0.714	-1.350
H9	0.000	1.390	2.441
H10	-0.883	1.990	1.046
H11	0.883	1.990	1.046
H12	-1.204	-0.695	2.441
H13	-1.282	-1.760	1.046
H14	-2.165	-0.230	1.046
H15	1.204	-0.695	2.441
H16	2.165	-0.230	1.046
H17	1.282	-1.760	1.046
H18	0.000	-1.390	-2.441
H19	-0.883	-1.990	-1.046
H20	0.883	-1.990	-1.046
H21	-1.204	0.695	-2.441
H22	-1.282	1.760	-1.046
H23	-2.165	0.230	-1.046
H24	1.204	0.695	-2.441
H25	2.165	0.230	-1.046
H26	1.282	1.760	-1.046

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	1.5339	1.5339	1.5339	2.5707	2.5707	2.5707	2.1600	2.1928	2.1928	2.1600	2.1928	2.1928	2.1600	2.1928	2.1928	3.5162	2.8475	2.8475	3.5162	2.8475	2.8475	3.5162	2.8475	2.8475
C2	1.5766		2.5707	2.5707	2.5707	1.5339	1.5339	1.5339	3.5162	2.8475	2.8475	3.5162	2.8475	2.8475	3.5162	2.8475	2.8475	2.1600	2.1928	2.1928	2.1600	2.1928	2.1928	2.1600	2.1928	2.1928
C3	1.5339	2.5707		2.4724	2.4724	3.9290	3.0536	3.0536	1.0923	1.0905	1.0905	2.6733	3.4491	2.7437	2.6733	2.7437	3.4491	4.7235	4.2665	4.2665	4.0445	2.7378	3.4444	4.0445	3.4444	2.7378
C4	1.5339	2.5707	2.4724		2.4724	3.0536	3.0536	3.9290	2.6733	2.7437	3.4491	1.0923	1.0905	1.0905	2.6733	3.4491	2.7437	4.0445	2.7378	3.4444	4.0445	3.4444	2.7378	4.7235	4.2665	4.2665
C5	1.5339	2.5707	2.4724	2.4724		3.0536	3.9290	3.0536	2.6733	3.4491	2.7437	2.6733	2.7437	3.4491	1.0923	1.0905	1.0905	4.0445	3.4444	2.7378	4.7235	4.2665	4.2665	4.0445	2.7378	3.4444
C6	2.5707	1.5339	3.9290	3.0536	3.0536		2.4724	2.4724	4.7235	4.2665	4.2665	4.0445	2.7378	3.4444	4.0445	3.4444	2.7378	1.0923	1.0905	1.0905	2.6733	3.4491	2.7437	2.6733	2.7437	3.4491
C7	2.5707	1.5339	3.0536	3.0536	3.9290	2.4724		2.4724	4.0445	2.7378	3.4444	4.0445	3.4444	2.7378	4.7235	4.2665	4.2665	2.6733	2.7437	3.4491	1.0923	1.0905	1.0905	2.6733	3.4491	2.7437
C8	2.5707	1.5339	3.0536	3.9290	3.0536	2.4724	2.4724		4.0445	3.4444	2.7378	4.7235	4.2665	4.2665	4.0445	2.7378	3.4444	2.6733	3.4491	2.7437	2.6733	2.7437	3.4491	1.0923	1.0905	1.0905
H9	2.1600	3.5162	1.0923	2.6733	2.6733	4.7235	4.0445	4.0445		1.7568	1.7568	2.4079	3.6762	3.0430	2.4079	3.0430	3.6762	5.6189	4.9369	4.9369	5.0768	3.7343	4.2661	5.0768	4.2661	3.7343
H10	2.1928	2.8475	1.0905	2.7437	3.4491	4.2665	2.7378	3.4444	1.7568		1.7669	3.0430	3.7716	2.5638	3.6762	3.7716	4.3307	4.9369	4.4972	4.8319	3.7343	2.1429	3.0202	4.2661	4.0956	3.0202
H11	2.1928	2.8475	1.0905	3.4491	2.7437	4.2665	3.4444	2.7378	1.7568	1.7669		3.6762	4.3307	3.7716	3.0430	2.5638	3.7716	4.9369	4.8319	4.4972	4.2661	3.0202	4.0956	3.7343	3.0202	2.1429
H12	2.1600	3.5162	2.6733	1.0923	2.6733	4.0445	4.0445	4.7235	2.4079	3.0430	3.6762		1.7568	1.7568	2.4079	3.6762	3.0430	5.0768	3.7343	4.2661	5.0768	4.2661	3.7343	5.6189	4.9369	4.9369
H13	2.1928	2.8475	3.4491	1.0905	2.7437	2.7378	3.4444	4.2665	3.6762	3.7716	4.3307	1.7568		1.7669	3.0430	3.7716	2.5638	3.7343	2.1429	3.0202	4.2661	4.0956	3.0202	4.9369	4.4972	4.8319
H14	2.1928	2.8475	2.7437	1.0905	3.4491	3.4444	2.7378	4.2665	3.0430	2.5638	3.7716	1.7568	1.7669		3.6762	4.3307	3.7716	4.2661	3.0202	4.0956	3.7343	3.0202	2.1429	4.9369	4.8319	4.4972
H15	2.1600	3.5162	2.6733	2.6733	1.0923	4.0445	4.7235	4.0445	2.4079	3.6762	3.0430	2.4079	3.0430	3.6762		1.7568	1.7568	5.0768	4.2661	3.7343	5.6189	4.9369	4.9369	5.0768	3.7343	4.2661
H16	2.1928	2.8475	2.7437	3.4491	1.0905	3.4444	4.2665	2.7378	3.0430	3.7716	2.5638	3.6762	3.7716	4.3307	1.7568		1.7669	4.2661	4.0956	3.0202	4.9369	4.4972	4.8319	3.7343	2.1429	3.0202
H17	2.1928	2.8475	3.4491	2.7437	1.0905	2.7378	4.2665	3.4444	3.6762	4.3307	3.7716	3.0430	2.5638	3.7716	1.7568	1.7669		3.7343	3.0202	2.1429	4.9369	4.8319	4.4972	4.2661	3.0202	4.0956
H18	3.5162	2.1600	4.7235	4.0445	4.0445	1.0923	2.6733	2.6733	5.6189	4.9369	4.9369	5.0768	3.7343	4.2661	5.0768	4.2661	3.7343		1.7568	1.7568	2.4079	3.6762	3.0430	2.4079	3.0430	3.6762
H19	2.8475	2.1928	4.2665	2.7378	3.4444	1.0905	2.7437	3.4491	4.9369	4.4972	4.8319	3.7343	2.1429	3.0202	4.2661	4.0956	3.0202	1.7568		1.7669	3.0430	3.7716	2.5638	3.6762	3.7716	4.3307
H20	2.8475	2.1928	4.2665	3.4444	2.7378	1.0905	3.4491	2.7437	4.9369	4.8319	4.4972	4.2661	3.0202	4.0956	3.7343	3.0202	2.1429	1.7568	1.7669		3.6762	4.3307	3.7716	3.0430	2.5638	3.7716
H21	3.5162	2.1600	4.0445	4.0445	4.7235	2.6733	1.0923	2.6733	5.0768	3.7343	4.2661	5.0768	4.2661	3.7343	5.6189	4.9369	4.9369	2.4079	3.0430	3.6762		1.7568	1.7568	2.4079	3.6762	3.0430
H22	2.8475	2.1928	2.7378	3.4444	4.2665	3.4491	1.0905	2.7437	3.7343	2.1429	3.0202	4.2661	4.0956	3.0202	4.9369	4.4972	4.8319	3.6762	3.7716	4.3307	1.7568		1.7669	3.0430	3.7716	2.5638
H23	2.8475	2.1928	3.4444	2.7378	4.2665	2.7437	1.0905	3.4491	4.2661	3.0202	4.0956	3.7343	3.0202	2.1429	4.9369	4.8319	4.4972	3.0430	2.5638	3.7716	1.7568	1.7669		3.6762	4.3307	3.7716
H24	3.5162	2.1600	4.0445	4.7235	4.0445	2.6733	2.6733	1.0923	5.0768	4.2661	3.7343	5.6189	4.9369	4.9369	5.0768	3.7343	4.2661	2.4079	3.6762	3.0430	2.4079	3.0430	3.6762		1.7568	1.7568
H25	2.8475	2.1928	3.4444	4.2665	2.7378	2.7437	3.4491	1.0905	4.2661	4.0956	3.0202	4.9369	4.4972	4.8319	3.7343	2.1429	3.0202	3.0430	3.7716	2.5638	3.6762	3.7716	4.3307	1.7568		1.7669
H26	2.8475	2.1928	2.7378	4.2665	3.4444	3.4491	2.7437	1.0905	3.7343	3.0202	2.1429	4.9369	4.8319	4.4972	4.2661	3.0202	4.0956	3.6762	4.3307	3.7716	3.0430	2.5638	3.7716	1.7568	1.7669

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.469	C1	C2	C7	111.469
C1	C2	C8	111.469	C1	C3	H9	109.514
C1	C3	H10	112.243	C1	C3	H11	112.243
C1	C4	H12	109.514	C1	C4	H13	112.243
C1	C4	H14	112.243	C1	C5	H15	109.514
C1	C5	H16	112.243	C1	C5	H17	112.243
C2	C1	C3	111.469	C2	C1	C4	111.469
C2	C1	C5	111.469	C2	C6	H18	109.514
C2	C6	H19	112.243	C2	C6	H20	112.243
C2	C7	H21	109.514	C2	C7	H22	112.243
C2	C7	H23	112.243	C2	C8	H24	109.514
C2	C8	H25	112.243	C2	C8	H26	112.243
C3	C1	C4	107.402	C3	C1	C5	107.402
C4	C1	C5	107.402	C6	C2	C7	107.402
C6	C2	C8	107.402	C7	C2	C8	107.402
H9	C3	H10	107.189	H9	C3	H11	107.189
H10	C3	H11	108.216	H12	C4	H13	107.189
H12	C4	H14	107.189	H13	C4	H14	108.216
H15	C5	H16	107.189	H15	C5	H17	107.189
H16	C5	H17	108.216	H18	C6	H19	107.189
H18	C6	H20	107.189	H19	C6	H20	108.216
H21	C7	H22	107.189	H21	C7	H23	107.189
H22	C7	H23	108.216	H24	C8	H25	107.189
H24	C8	H26	107.189	H25	C8	H26	108.216

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.045
2	C	0.045
3	C	-0.403
4	C	-0.403
5	C	-0.403
6	C	-0.403
7	C	-0.403
8	C	-0.403
9	H	0.128
10	H	0.130
11	H	0.130
12	H	0.128
13	H	0.130
14	H	0.130
15	H	0.128
16	H	0.130
17	H	0.130
18	H	0.128
19	H	0.130
20	H	0.130
21	H	0.128
22	H	0.130
23	H	0.130
24	H	0.128
25	H	0.130
26	H	0.130

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-55.696	0.000	0.000
y	0.000	-55.696	0.000
z	0.000	0.000	-55.296

Traceless
	x	y	z
x	-0.200	0.000	0.000
y	0.000	-0.200	0.000
z	0.000	0.000	0.401

Polar
3z²-r²	0.802
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.685	0.000	0.000
y	0.000	13.685	0.000
z	0.000	0.000	14.739

<r²> (average value of r²) Å²

<r²>	298.496
(<r²>)^1/2	17.277

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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