CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-315.302306
Energy at 298.15K
HF Energy	-315.302306
Nuclear repulsion energy	437.420979

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 PBE1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3148	3001	0.00
2	A_1g	3083	2938	0.00
3	A_1g	1549	1476	0.00
4	A_1g	1465	1396	0.00
5	A_1g	1306	1245	0.00
6	A_1g	908	866	0.00
7	A_1g	657	626	0.00
8	A_1g	392	373	0.00
9	A_1u	3165	3017	0.00
10	A_1u	1531	1459	0.00
11	A_1u	965	920	0.00
12	A_1u	292	278	0.00
13	A_1u	92i	88i	0.00
14	A_2g	3153	3005	0.00
15	A_2g	1493	1423	0.00
16	A_2g	952	907	0.00
17	A_2g	150	143	0.00
18	A_2u	3146	2998	140.86
19	A_2u	3074	2930	45.89
20	A_2u	1547	1475	27.83
21	A_2u	1441	1373	30.24
22	A_2u	1222	1165	30.07
23	A_2u	820	781	4.54
24	A_2u	484	462	0.09
25	E_g	3166	3017	0.00
25	E_g	3166	3017	0.00
26	E_g	3138	2991	0.00
26	E_g	3138	2991	0.00
27	E_g	3070	2926	0.00
27	E_g	3070	2926	0.00
28	E_g	1553	1480	0.00
28	E_g	1553	1480	0.00
29	E_g	1512	1442	0.00
29	E_g	1512	1442	0.00
30	E_g	1417	1350	0.00
30	E_g	1417	1350	0.00
31	E_g	1292	1232	0.00
31	E_g	1292	1232	0.00
32	E_g	1073	1023	0.00
32	E_g	1073	1023	0.00
33	E_g	944	900	0.00
33	E_g	944	900	0.00
34	E_g	470	448	0.00
34	E_g	470	447	0.00
35	E_g	397	378	0.00
35	E_g	397	378	0.00
36	E_g	234	223	0.00
36	E_g	234	223	0.00
37	E_u	3162	3014	100.15
37	E_u	3162	3014	100.16
38	E_u	3141	2994	3.36
38	E_u	3141	2994	3.37
39	E_u	3072	2928	44.20
39	E_u	3072	2928	44.21
40	E_u	1532	1460	12.25
40	E_u	1532	1460	12.26
41	E_u	1509	1438	0.66
41	E_u	1509	1438	0.66
42	E_u	1426	1360	16.10
42	E_u	1426	1360	16.09
43	E_u	1230	1173	5.07
43	E_u	1230	1173	5.07
44	E_u	1024	976	0.12
44	E_u	1024	976	0.12
45	E_u	955	910	1.97
45	E_u	955	910	1.97
46	E_u	385	367	0.08
46	E_u	385	367	0.08
47	E_u	311	296	0.00
47	E_u	311	296	0.00
48	E_u	246	235	0.01
48	E_u	246	235	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54183.2 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 51642.0 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 PBE1PBE/6-31G**

A	B	C
0.07787	0.05531	0.05531

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.429	1.354
C4	-1.238	-0.715	1.354
C5	1.238	-0.715	1.354
C6	0.000	-1.429	-1.354
C7	-1.238	0.715	-1.354
C8	1.238	0.715	-1.354
H9	0.000	1.392	2.450
H10	-0.887	1.996	1.051
H11	0.887	1.996	1.051
H12	-1.205	-0.696	2.450
H13	-1.285	-1.766	1.051
H14	-2.172	-0.230	1.051
H15	1.205	-0.696	2.450
H16	2.172	-0.230	1.051
H17	1.285	-1.766	1.051
H18	0.000	-1.392	-2.450
H19	-0.887	-1.996	-1.051
H20	0.887	-1.996	-1.051
H21	-1.205	0.696	-2.450
H22	-1.285	1.766	-1.051
H23	-2.172	0.230	-1.051
H24	1.205	0.696	-2.450
H25	2.172	0.230	-1.051
H26	1.285	1.766	-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		1.5786	1.5368	1.5368	1.5368	2.5760	2.5760	2.5760	2.1666	2.1995	2.1995	2.1666	2.1995	2.1995	2.1666	2.1995	2.1995	3.5254	2.8556	2.8556	3.5254	2.8556	2.8556	3.5254	2.8556	2.8556
C2	1.5786		2.5760	2.5760	2.5760	1.5368	1.5368	1.5368	3.5254	2.8556	2.8556	3.5254	2.8556	2.8556	3.5254	2.8556	2.8556	2.1666	2.1995	2.1995	2.1666	2.1995	2.1995	2.1666	2.1995	2.1995
C3	1.5368	2.5760		2.4757	2.4757	3.9374	3.0617	3.0617	1.0966	1.0949	1.0949	2.6778	3.4571	2.7499	2.6778	2.7499	3.4571	4.7356	4.2777	4.2777	4.0568	2.7470	3.4548	4.0568	3.4548	2.7470
C4	1.5368	2.5760	2.4757		2.4757	3.0617	3.0617	3.9374	2.6778	2.7499	3.4571	1.0966	1.0949	1.0949	2.6778	3.4571	2.7499	4.0568	2.7470	3.4548	4.0568	3.4548	2.7470	4.7356	4.2777	4.2777
C5	1.5368	2.5760	2.4757	2.4757		3.0617	3.9374	3.0617	2.6778	3.4571	2.7499	2.6778	2.7499	3.4571	1.0966	1.0949	1.0949	4.0568	3.4548	2.7470	4.7356	4.2777	4.2777	4.0568	2.7470	3.4548
C6	2.5760	1.5368	3.9374	3.0617	3.0617		2.4757	2.4757	4.7356	4.2777	4.2777	4.0568	2.7470	3.4548	4.0568	3.4548	2.7470	1.0966	1.0949	1.0949	2.6778	3.4571	2.7499	2.6778	2.7499	3.4571
C7	2.5760	1.5368	3.0617	3.0617	3.9374	2.4757		2.4757	4.0568	2.7470	3.4548	4.0568	3.4548	2.7470	4.7356	4.2777	4.2777	2.6778	2.7499	3.4571	1.0966	1.0949	1.0949	2.6778	3.4571	2.7499
C8	2.5760	1.5368	3.0617	3.9374	3.0617	2.4757	2.4757		4.0568	3.4548	2.7470	4.7356	4.2777	4.2777	4.0568	2.7470	3.4548	2.6778	3.4571	2.7499	2.6778	2.7499	3.4571	1.0966	1.0949	1.0949
H9	2.1666	3.5254	1.0966	2.6778	2.6778	4.7356	4.0568	4.0568		1.7631	1.7631	2.4106	3.6850	3.0504	2.4106	3.0504	3.6850	5.6350	4.9512	4.9512	5.0934	3.7475	4.2800	5.0934	4.2800	3.7475
H10	2.1995	2.8556	1.0949	2.7499	3.4571	4.2777	2.7470	3.4548	1.7631		1.7731	3.0504	3.7826	2.5703	3.6850	3.7826	4.3435	4.9512	4.5109	4.8469	3.7475	2.1510	3.0306	4.2800	4.1093	3.0306
H11	2.1995	2.8556	1.0949	3.4571	2.7499	4.2777	3.4548	2.7470	1.7631	1.7731		3.6850	4.3435	3.7826	3.0504	2.5703	3.7826	4.9512	4.8469	4.5109	4.2800	3.0306	4.1093	3.7475	3.0306	2.1510
H12	2.1666	3.5254	2.6778	1.0966	2.6778	4.0568	4.0568	4.7356	2.4106	3.0504	3.6850		1.7631	1.7631	2.4106	3.6850	3.0504	5.0934	3.7475	4.2800	5.0934	4.2800	3.7475	5.6350	4.9512	4.9512
H13	2.1995	2.8556	3.4571	1.0949	2.7499	2.7470	3.4548	4.2777	3.6850	3.7826	4.3435	1.7631		1.7731	3.0504	3.7826	2.5703	3.7475	2.1510	3.0306	4.2800	4.1093	3.0306	4.9512	4.5109	4.8469
H14	2.1995	2.8556	2.7499	1.0949	3.4571	3.4548	2.7470	4.2777	3.0504	2.5703	3.7826	1.7631	1.7731		3.6850	4.3435	3.7826	4.2800	3.0306	4.1093	3.7475	3.0306	2.1510	4.9512	4.8469	4.5109
H15	2.1666	3.5254	2.6778	2.6778	1.0966	4.0568	4.7356	4.0568	2.4106	3.6850	3.0504	2.4106	3.0504	3.6850		1.7631	1.7631	5.0934	4.2800	3.7475	5.6350	4.9512	4.9512	5.0934	3.7475	4.2800
H16	2.1995	2.8556	2.7499	3.4571	1.0949	3.4548	4.2777	2.7470	3.0504	3.7826	2.5703	3.6850	3.7826	4.3435	1.7631		1.7731	4.2800	4.1093	3.0306	4.9512	4.5109	4.8469	3.7475	2.1510	3.0306
H17	2.1995	2.8556	3.4571	2.7499	1.0949	2.7470	4.2777	3.4548	3.6850	4.3435	3.7826	3.0504	2.5703	3.7826	1.7631	1.7731		3.7475	3.0306	2.1510	4.9512	4.8469	4.5109	4.2800	3.0306	4.1093
H18	3.5254	2.1666	4.7356	4.0568	4.0568	1.0966	2.6778	2.6778	5.6350	4.9512	4.9512	5.0934	3.7475	4.2800	5.0934	4.2800	3.7475		1.7631	1.7631	2.4106	3.6850	3.0504	2.4106	3.0504	3.6850
H19	2.8556	2.1995	4.2777	2.7470	3.4548	1.0949	2.7499	3.4571	4.9512	4.5109	4.8469	3.7475	2.1510	3.0306	4.2800	4.1093	3.0306	1.7631		1.7731	3.0504	3.7826	2.5703	3.6850	3.7826	4.3435
H20	2.8556	2.1995	4.2777	3.4548	2.7470	1.0949	3.4571	2.7499	4.9512	4.8469	4.5109	4.2800	3.0306	4.1093	3.7475	3.0306	2.1510	1.7631	1.7731		3.6850	4.3435	3.7826	3.0504	2.5703	3.7826
H21	3.5254	2.1666	4.0568	4.0568	4.7356	2.6778	1.0966	2.6778	5.0934	3.7475	4.2800	5.0934	4.2800	3.7475	5.6350	4.9512	4.9512	2.4106	3.0504	3.6850		1.7631	1.7631	2.4106	3.6850	3.0504
H22	2.8556	2.1995	2.7470	3.4548	4.2777	3.4571	1.0949	2.7499	3.7475	2.1510	3.0306	4.2800	4.1093	3.0306	4.9512	4.5109	4.8469	3.6850	3.7826	4.3435	1.7631		1.7731	3.0504	3.7826	2.5703
H23	2.8556	2.1995	3.4548	2.7470	4.2777	2.7499	1.0949	3.4571	4.2800	3.0306	4.1093	3.7475	3.0306	2.1510	4.9512	4.8469	4.5109	3.0504	2.5703	3.7826	1.7631	1.7731		3.6850	4.3435	3.7826
H24	3.5254	2.1666	4.0568	4.7356	4.0568	2.6778	2.6778	1.0966	5.0934	4.2800	3.7475	5.6350	4.9512	4.9512	5.0934	3.7475	4.2800	2.4106	3.6850	3.0504	2.4106	3.0504	3.6850		1.7631	1.7631
H25	2.8556	2.1995	3.4548	4.2777	2.7470	2.7499	3.4571	1.0949	4.2800	4.1093	3.0306	4.9512	4.5109	4.8469	3.7475	2.1510	3.0306	3.0504	3.7826	2.5703	3.6850	3.7826	4.3435	1.7631		1.7731
H26	2.8556	2.1995	2.7470	4.2777	3.4548	3.4571	2.7499	1.0949	3.7475	3.0306	2.1510	4.9512	4.8469	4.5109	4.2800	3.0306	4.1093	3.6850	4.3435	3.7826	3.0504	2.5703	3.7826	1.7631	1.7731

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.551	C1	C2	C7	111.551
C1	C2	C8	111.551	C1	C3	H9	109.587
C1	C3	H10	112.304	C1	C3	H11	112.304
C1	C4	H12	109.587	C1	C4	H13	112.304
C1	C4	H14	112.304	C1	C5	H15	109.587
C1	C5	H16	112.304	C1	C5	H17	112.304
C2	C1	C3	111.551	C2	C1	C4	111.551
C2	C1	C5	111.551	C2	C6	H18	109.587
C2	C6	H19	112.304	C2	C6	H20	112.304
C2	C7	H21	109.587	C2	C7	H22	112.304
C2	C7	H23	112.304	C2	C8	H24	109.587
C2	C8	H25	112.304	C2	C8	H26	112.304
C3	C1	C4	107.314	C3	C1	C5	107.314
C4	C1	C5	107.314	C6	C2	C7	107.314
C6	C2	C8	107.314	C7	C2	C8	107.314
H9	C3	H10	107.126	H9	C3	H11	107.126
H10	C3	H11	108.133	H12	C4	H13	107.126
H12	C4	H14	107.126	H13	C4	H14	108.133
H15	C5	H16	107.126	H15	C5	H17	107.126
H16	C5	H17	108.133	H18	C6	H19	107.126
H18	C6	H20	107.126	H19	C6	H20	108.133
H21	C7	H22	107.126	H21	C7	H23	107.126
H22	C7	H23	108.133	H24	C8	H25	107.126
H24	C8	H26	107.126	H25	C8	H26	108.133

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.051
2	C	0.051
3	C	-0.521
4	C	-0.521
5	C	-0.521
6	C	-0.521
7	C	-0.521
8	C	-0.521
9	H	0.165
10	H	0.169
11	H	0.169
12	H	0.165
13	H	0.169
14	H	0.169
15	H	0.165
16	H	0.169
17	H	0.169
18	H	0.165
19	H	0.169
20	H	0.169
21	H	0.165
22	H	0.169
23	H	0.169
24	H	0.165
25	H	0.169
26	H	0.169

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	-54.862	0.000	0.000
y	0.000	-54.862	0.000
z	0.000	0.000	-54.471

Traceless
	x	y	z
x	-0.196	0.000	0.000
y	0.000	-0.196	0.000
z	0.000	0.000	0.391

Polar
3z²-r²	0.783
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	12.044	0.000	0.000
y	0.000	12.044	-0.000
z	0.000	-0.000	13.208

<r²> (average value of r²) Å²

<r²>	299.294
(<r²>)^1/2	17.300

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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