CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G**

	hartrees
Energy at 0K	-315.652420
Energy at 298.15K
HF Energy	-315.652420
Nuclear repulsion energy	437.451051

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 mPW1PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3150	2997	0.00
2	A_1g	3081	2932	0.00
3	A_1g	1536	1462	0.00
4	A_1g	1453	1382	0.00
5	A_1g	1297	1234	0.00
6	A_1g	900	857	0.00
7	A_1g	653	622	0.00
8	A_1g	387	368	0.00
9	A_1u	3166	3013	0.00
10	A_1u	1517	1443	0.00
11	A_1u	958	912	0.00
12	A_1u	285	271	0.00
13	A_1u	89i	85i	0.00
14	A_2g	3156	3003	0.00
15	A_2g	1480	1408	0.00
16	A_2g	947	901	0.00
17	A_2g	150	143	0.00
18	A_2u	3148	2995	140.49
19	A_2u	3074	2925	48.06
20	A_2u	1536	1461	24.71
21	A_2u	1429	1360	29.67
22	A_2u	1216	1157	30.41
23	A_2u	815	775	4.43
24	A_2u	482	459	0.08
25	E_g	3167	3013	0.00
25	E_g	3167	3013	0.00
26	E_g	3141	2988	0.00
26	E_g	3141	2988	0.00
27	E_g	3069	2920	0.00
27	E_g	3069	2920	0.00
28	E_g	1539	1464	0.00
28	E_g	1539	1464	0.00
29	E_g	1500	1427	0.00
29	E_g	1500	1427	0.00
30	E_g	1405	1337	0.00
30	E_g	1405	1337	0.00
31	E_g	1286	1223	0.00
31	E_g	1286	1223	0.00
32	E_g	1066	1014	0.00
32	E_g	1066	1014	0.00
33	E_g	938	893	0.00
33	E_g	938	893	0.00
34	E_g	470	447	0.00
34	E_g	470	447	0.00
35	E_g	391	372	0.00
35	E_g	391	372	0.00
36	E_g	234	223	0.00
36	E_g	234	223	0.00
37	E_u	3164	3011	99.03
37	E_u	3164	3011	99.04
38	E_u	3143	2991	4.52
38	E_u	3143	2991	4.52
39	E_u	3071	2922	48.08
39	E_u	3071	2922	48.08
40	E_u	1518	1445	11.05
40	E_u	1518	1445	11.05
41	E_u	1496	1424	0.48
41	E_u	1496	1424	0.48
42	E_u	1415	1346	15.50
42	E_u	1415	1346	15.49
43	E_u	1223	1164	5.24
43	E_u	1223	1164	5.24
44	E_u	1017	967	0.10
44	E_u	1017	967	0.10
45	E_u	949	903	1.74
45	E_u	949	903	1.74
46	E_u	384	365	0.06
46	E_u	384	365	0.06
47	E_u	307	292	0.00
47	E_u	307	292	0.00
48	E_u	244	232	0.01
48	E_u	244	232	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53998.4 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 51379.5 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 mPW1PW91/6-31G**

A	B	C
0.07779	0.05530	0.05530

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

Geometric Data calculated at mPW1PW91/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
C3	0.000	1.430	1.354
C4	-1.239	-0.715	1.354
C5	1.239	-0.715	1.354
C6	0.000	-1.430	-1.354
C7	-1.239	0.715	-1.354
C8	1.239	0.715	-1.354
H9	0.000	1.394	2.447
H10	-0.885	1.996	1.051
H11	0.885	1.996	1.051
H12	-1.208	-0.697	2.447
H13	-1.286	-1.764	1.051
H14	-2.171	-0.232	1.051
H15	1.208	-0.697	2.447
H16	2.171	-0.232	1.051
H17	1.286	-1.764	1.051
H18	0.000	-1.394	-2.447
H19	-0.885	-1.996	-1.051
H20	0.885	-1.996	-1.051
H21	-1.208	0.697	-2.447
H22	-1.286	1.764	-1.051
H23	-2.171	0.232	-1.051
H24	1.208	0.697	-2.447
H25	2.171	0.232	-1.051
H26	1.286	1.764	-1.051

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		1.5800	1.5375	1.5375	1.5375	2.5770	2.5770	2.5770	2.1658	2.1983	2.1983	2.1658	2.1983	2.1983	2.1658	2.1983	2.1983	3.5248	2.8552	2.8552	3.5248	2.8552	2.8552	3.5248	2.8552	2.8552
C2	1.5800		2.5770	2.5770	2.5770	1.5375	1.5375	1.5375	3.5248	2.8552	2.8552	3.5248	2.8552	2.8552	3.5248	2.8552	2.8552	2.1658	2.1983	2.1983	2.1658	2.1983	2.1983	2.1658	2.1983	2.1983
C3	1.5375	2.5770		2.4776	2.4776	3.9387	3.0618	3.0618	1.0943	1.0926	1.0926	2.6798	3.4568	2.7506	2.6798	2.7506	3.4568	4.7356	4.2778	4.2778	4.0549	2.7467	3.4537	4.0549	3.4537	2.7467
C4	1.5375	2.5770	2.4776		2.4776	3.0618	3.0618	3.9387	2.6798	2.7506	3.4568	1.0943	1.0926	1.0926	2.6798	3.4568	2.7506	4.0549	2.7467	3.4537	4.0549	3.4537	2.7467	4.7356	4.2778	4.2778
C5	1.5375	2.5770	2.4776	2.4776		3.0618	3.9387	3.0618	2.6798	3.4568	2.7506	2.6798	2.7506	3.4568	1.0943	1.0926	1.0926	4.0549	3.4537	2.7467	4.7356	4.2778	4.2778	4.0549	2.7467	3.4537
C6	2.5770	1.5375	3.9387	3.0618	3.0618		2.4776	2.4776	4.7356	4.2778	4.2778	4.0549	2.7467	3.4537	4.0549	3.4537	2.7467	1.0943	1.0926	1.0926	2.6798	3.4568	2.7506	2.6798	2.7506	3.4568
C7	2.5770	1.5375	3.0618	3.0618	3.9387	2.4776		2.4776	4.0549	2.7467	3.4537	4.0549	3.4537	2.7467	4.7356	4.2778	4.2778	2.6798	2.7506	3.4568	1.0943	1.0926	1.0926	2.6798	3.4568	2.7506
C8	2.5770	1.5375	3.0618	3.9387	3.0618	2.4776	2.4776		4.0549	3.4537	2.7467	4.7356	4.2778	4.2778	4.0549	2.7467	3.4537	2.6798	3.4568	2.7506	2.6798	2.7506	3.4568	1.0943	1.0926	1.0926
H9	2.1658	3.5248	1.0943	2.6798	2.6798	4.7356	4.0549	4.0549		1.7593	1.7593	2.4151	3.6850	3.0506	2.4151	3.0506	3.6850	5.6333	4.9506	4.9506	5.0893	3.7450	4.2776	5.0893	4.2776	3.7450
H10	2.1983	2.8552	1.0926	2.7506	3.4568	4.2778	2.7467	3.4537	1.7593		1.7693	3.0506	3.7808	2.5718	3.6850	3.7808	4.3411	4.9506	4.5104	4.8450	3.7450	2.1515	3.0297	4.2776	4.1061	3.0297
H11	2.1983	2.8552	1.0926	3.4568	2.7506	4.2778	3.4537	2.7467	1.7593	1.7693		3.6850	4.3411	3.7808	3.0506	2.5718	3.7808	4.9506	4.8450	4.5104	4.2776	3.0297	4.1061	3.7450	3.0297	2.1515
H12	2.1658	3.5248	2.6798	1.0943	2.6798	4.0549	4.0549	4.7356	2.4151	3.0506	3.6850		1.7593	1.7593	2.4151	3.6850	3.0506	5.0893	3.7450	4.2776	5.0893	4.2776	3.7450	5.6333	4.9506	4.9506
H13	2.1983	2.8552	3.4568	1.0926	2.7506	2.7467	3.4537	4.2778	3.6850	3.7808	4.3411	1.7593		1.7693	3.0506	3.7808	2.5718	3.7450	2.1515	3.0297	4.2776	4.1061	3.0297	4.9506	4.5104	4.8450
H14	2.1983	2.8552	2.7506	1.0926	3.4568	3.4537	2.7467	4.2778	3.0506	2.5718	3.7808	1.7593	1.7693		3.6850	4.3411	3.7808	4.2776	3.0297	4.1061	3.7450	3.0297	2.1515	4.9506	4.8450	4.5104
H15	2.1658	3.5248	2.6798	2.6798	1.0943	4.0549	4.7356	4.0549	2.4151	3.6850	3.0506	2.4151	3.0506	3.6850		1.7593	1.7593	5.0893	4.2776	3.7450	5.6333	4.9506	4.9506	5.0893	3.7450	4.2776
H16	2.1983	2.8552	2.7506	3.4568	1.0926	3.4537	4.2778	2.7467	3.0506	3.7808	2.5718	3.6850	3.7808	4.3411	1.7593		1.7693	4.2776	4.1061	3.0297	4.9506	4.5104	4.8450	3.7450	2.1515	3.0297
H17	2.1983	2.8552	3.4568	2.7506	1.0926	2.7467	4.2778	3.4537	3.6850	4.3411	3.7808	3.0506	2.5718	3.7808	1.7593	1.7693		3.7450	3.0297	2.1515	4.9506	4.8450	4.5104	4.2776	3.0297	4.1061
H18	3.5248	2.1658	4.7356	4.0549	4.0549	1.0943	2.6798	2.6798	5.6333	4.9506	4.9506	5.0893	3.7450	4.2776	5.0893	4.2776	3.7450		1.7593	1.7593	2.4151	3.6850	3.0506	2.4151	3.0506	3.6850
H19	2.8552	2.1983	4.2778	2.7467	3.4537	1.0926	2.7506	3.4568	4.9506	4.5104	4.8450	3.7450	2.1515	3.0297	4.2776	4.1061	3.0297	1.7593		1.7693	3.0506	3.7808	2.5718	3.6850	3.7808	4.3411
H20	2.8552	2.1983	4.2778	3.4537	2.7467	1.0926	3.4568	2.7506	4.9506	4.8450	4.5104	4.2776	3.0297	4.1061	3.7450	3.0297	2.1515	1.7593	1.7693		3.6850	4.3411	3.7808	3.0506	2.5718	3.7808
H21	3.5248	2.1658	4.0549	4.0549	4.7356	2.6798	1.0943	2.6798	5.0893	3.7450	4.2776	5.0893	4.2776	3.7450	5.6333	4.9506	4.9506	2.4151	3.0506	3.6850		1.7593	1.7593	2.4151	3.6850	3.0506
H22	2.8552	2.1983	2.7467	3.4537	4.2778	3.4568	1.0926	2.7506	3.7450	2.1515	3.0297	4.2776	4.1061	3.0297	4.9506	4.5104	4.8450	3.6850	3.7808	4.3411	1.7593		1.7693	3.0506	3.7808	2.5718
H23	2.8552	2.1983	3.4537	2.7467	4.2778	2.7506	1.0926	3.4568	4.2776	3.0297	4.1061	3.7450	3.0297	2.1515	4.9506	4.8450	4.5104	3.0506	2.5718	3.7808	1.7593	1.7693		3.6850	4.3411	3.7808
H24	3.5248	2.1658	4.0549	4.7356	4.0549	2.6798	2.6798	1.0943	5.0893	4.2776	3.7450	5.6333	4.9506	4.9506	5.0893	3.7450	4.2776	2.4151	3.6850	3.0506	2.4151	3.0506	3.6850		1.7593	1.7593
H25	2.8552	2.1983	3.4537	4.2778	2.7467	2.7506	3.4568	1.0926	4.2776	4.1061	3.0297	4.9506	4.5104	4.8450	3.7450	2.1515	3.0297	3.0506	3.7808	2.5718	3.6850	3.7808	4.3411	1.7593		1.7693
H26	2.8552	2.1983	2.7467	4.2778	3.4537	3.4568	2.7506	1.0926	3.7450	3.0297	2.1515	4.9506	4.8450	4.5104	4.2776	3.0297	4.1061	3.6850	4.3411	3.7808	3.0506	2.5718	3.7808	1.7593	1.7693

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.504	C1	C2	C7	111.504
C1	C2	C8	111.504	C1	C3	H9	109.615
C1	C3	H10	112.306	C1	C3	H11	112.306
C1	C4	H12	109.615	C1	C4	H13	112.306
C1	C4	H14	112.306	C1	C5	H15	109.615
C1	C5	H16	112.306	C1	C5	H17	112.306
C2	C1	C3	111.504	C2	C1	C4	111.504
C2	C1	C5	111.504	C2	C6	H18	109.615
C2	C6	H19	112.306	C2	C6	H20	112.306
C2	C7	H21	109.615	C2	C7	H22	112.306
C2	C7	H23	112.306	C2	C8	H24	109.615
C2	C8	H25	112.306	C2	C8	H26	112.306
C3	C1	C4	107.364	C3	C1	C5	107.364
C4	C1	C5	107.364	C6	C2	C7	107.364
C6	C2	C8	107.364	C7	C2	C8	107.364
H9	C3	H10	107.114	H9	C3	H11	107.114
H10	C3	H11	108.123	H12	C4	H13	107.114
H12	C4	H14	107.114	H13	C4	H14	108.123
H15	C5	H16	107.114	H15	C5	H17	107.114
H16	C5	H17	108.123	H18	C6	H19	107.114
H18	C6	H20	107.114	H19	C6	H20	108.123
H21	C7	H22	107.114	H21	C7	H23	107.114
H22	C7	H23	108.123	H24	C8	H25	107.114
H24	C8	H26	107.114	H25	C8	H26	108.123

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.003
2	C	0.003
3	C	-0.375
4	C	-0.375
5	C	-0.375
6	C	-0.375
7	C	-0.375
8	C	-0.375
9	H	0.122
10	H	0.126
11	H	0.126
12	H	0.122
13	H	0.126
14	H	0.126
15	H	0.122
16	H	0.126
17	H	0.126
18	H	0.122
19	H	0.126
20	H	0.126
21	H	0.122
22	H	0.126
23	H	0.126
24	H	0.122
25	H	0.126
26	H	0.126

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	-54.661	0.000	0.000
y	0.000	-54.661	0.000
z	0.000	0.000	-54.302

Traceless
	x	y	z
x	-0.180	0.000	0.000
y	0.000	-0.180	0.000
z	0.000	0.000	0.359

Polar
3z²-r²	0.718
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	12.218	0.000	0.000
y	0.000	12.217	0.000
z	0.000	0.000	13.386

<r²> (average value of r²) Å²

<r²>	299.198
(<r²>)^1/2	17.297

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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