CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-315.383119
Energy at 298.15K
HF Energy	-315.383119
Nuclear repulsion energy	438.003448

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3124	2997	0.00
2	A_1g	3061	2937	0.00
3	A_1g	1518	1456	0.00
4	A_1g	1431	1373	0.00
5	A_1g	1286	1234	0.00
6	A_1g	897	861	0.00
7	A_1g	653	627	0.00
8	A_1g	388	372	0.00
9	A_1u	3141	3013	0.00
10	A_1u	1498	1437	0.00
11	A_1u	949	910	0.00
12	A_1u	287	276	0.00
13	A_1u	85i	82i	0.00
14	A_2g	3129	3002	0.00
15	A_2g	1461	1402	0.00
16	A_2g	937	899	0.00
17	A_2g	152	146	0.00
18	A_2u	3122	2995	145.58
19	A_2u	3053	2929	50.70
20	A_2u	1516	1455	30.72
21	A_2u	1409	1351	37.39
22	A_2u	1206	1157	27.01
23	A_2u	814	781	4.42
24	A_2u	479	459	0.08
25	E_g	3142	3014	0.00
25	E_g	3142	3014	0.00
26	E_g	3114	2988	0.00
26	E_g	3114	2988	0.00
27	E_g	3048	2924	0.00
27	E_g	3048	2924	0.00
28	E_g	1520	1458	0.00
28	E_g	1520	1458	0.00
29	E_g	1481	1421	0.00
29	E_g	1481	1421	0.00
30	E_g	1386	1330	0.00
30	E_g	1386	1330	0.00
31	E_g	1277	1225	0.00
31	E_g	1277	1225	0.00
32	E_g	1056	1013	0.00
32	E_g	1056	1013	0.00
33	E_g	933	895	0.00
33	E_g	933	895	0.00
34	E_g	467	448	0.00
34	E_g	467	448	0.00
35	E_g	391	375	0.00
35	E_g	391	375	0.00
36	E_g	233	224	0.00
36	E_g	233	224	0.00
37	E_u	3138	3011	103.01
37	E_u	3138	3011	102.99
38	E_u	3117	2990	4.20
38	E_u	3117	2990	4.21
39	E_u	3050	2926	45.46
39	E_u	3050	2926	45.45
40	E_u	1500	1439	14.36
40	E_u	1500	1439	14.36
41	E_u	1477	1417	1.14
41	E_u	1477	1417	1.14
42	E_u	1394	1337	21.73
42	E_u	1394	1337	21.73
43	E_u	1214	1165	4.73
43	E_u	1214	1165	4.73
44	E_u	1008	967	0.20
44	E_u	1008	967	0.20
45	E_u	945	906	1.90
45	E_u	945	906	1.90
46	E_u	382	367	0.05
46	E_u	382	367	0.05
47	E_u	309	296	0.00
47	E_u	309	296	0.00
48	E_u	242	232	0.02
48	E_u	242	232	0.02

Unscaled Zero Point Vibrational Energy (zpe) 53533.1 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 51359.7 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/6-311G**

A	B	C
0.07798	0.05549	0.05549

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

Geometric Data calculated at PBE1PBE/6-311G**

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	1.351
C4	-1.237	-0.714	1.351
C5	1.237	-0.714	1.351
C6	0.000	-1.429	-1.351
C7	-1.237	0.714	-1.351
C8	1.237	0.714	-1.351
H9	0.000	1.391	2.445
H10	-0.886	1.993	1.047
H11	0.886	1.993	1.047
H12	-1.204	-0.695	2.445
H13	-1.283	-1.763	1.047
H14	-2.169	-0.230	1.047
H15	1.204	-0.695	2.445
H16	2.169	-0.230	1.047
H17	1.283	-1.763	1.047
H18	0.000	-1.391	-2.445
H19	-0.886	-1.993	-1.047
H20	0.886	-1.993	-1.047
H21	-1.204	0.695	-2.445
H22	-1.283	1.763	-1.047
H23	-2.169	0.230	-1.047
H24	1.204	0.695	-2.445
H25	2.169	0.230	-1.047
H26	1.283	1.763	-1.047

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		1.5777	1.5352	1.5352	1.5352	2.5728	2.5728	2.5728	2.1626	2.1961	2.1961	2.1626	2.1961	2.1961	2.1626	2.1961	2.1961	3.5202	2.8508	2.8508	3.5202	2.8508	2.8508	3.5202	2.8508	2.8508
C2	1.5777		2.5728	2.5728	2.5728	1.5352	1.5352	1.5352	3.5202	2.8508	2.8508	3.5202	2.8508	2.8508	3.5202	2.8508	2.8508	2.1626	2.1961	2.1961	2.1626	2.1961	2.1961	2.1626	2.1961	2.1961
C3	1.5352	2.5728		2.4745	2.4745	3.9322	3.0560	3.0560	1.0948	1.0931	1.0931	2.6757	3.4536	2.7468	2.6757	2.7468	3.4536	4.7283	4.2710	4.2710	4.0492	2.7402	3.4484	4.0492	3.4484	2.7402
C4	1.5352	2.5728	2.4745		2.4745	3.0560	3.0560	3.9322	2.6757	2.7468	3.4536	1.0948	1.0931	1.0931	2.6757	3.4536	2.7468	4.0492	2.7402	3.4484	4.0492	3.4484	2.7402	4.7283	4.2710	4.2710
C5	1.5352	2.5728	2.4745	2.4745		3.0560	3.9322	3.0560	2.6757	3.4536	2.7468	2.6757	2.7468	3.4536	1.0948	1.0931	1.0931	4.0492	3.4484	2.7402	4.7283	4.2710	4.2710	4.0492	2.7402	3.4484
C6	2.5728	1.5352	3.9322	3.0560	3.0560		2.4745	2.4745	4.7283	4.2710	4.2710	4.0492	2.7402	3.4484	4.0492	3.4484	2.7402	1.0948	1.0931	1.0931	2.6757	3.4536	2.7468	2.6757	2.7468	3.4536
C7	2.5728	1.5352	3.0560	3.0560	3.9322	2.4745		2.4745	4.0492	2.7402	3.4484	4.0492	3.4484	2.7402	4.7283	4.2710	4.2710	2.6757	2.7468	3.4536	1.0948	1.0931	1.0931	2.6757	3.4536	2.7468
C8	2.5728	1.5352	3.0560	3.9322	3.0560	2.4745	2.4745		4.0492	3.4484	2.7402	4.7283	4.2710	4.2710	4.0492	2.7402	3.4484	2.6757	3.4536	2.7468	2.6757	2.7468	3.4536	1.0948	1.0931	1.0931
H9	2.1626	3.5202	1.0948	2.6757	2.6757	4.7283	4.0492	4.0492		1.7608	1.7608	2.4089	3.6809	3.0467	2.4089	3.0467	3.6809	5.6256	4.9425	4.9425	5.0838	3.7391	4.2717	5.0838	4.2717	3.7391
H10	2.1961	2.8508	1.0931	2.7468	3.4536	4.2710	2.7402	3.4484	1.7608		1.7712	3.0467	3.7773	2.5662	3.6809	3.7773	4.3374	4.9425	4.5026	4.8385	3.7391	2.1442	3.0237	4.2717	4.1019	3.0237
H11	2.1961	2.8508	1.0931	3.4536	2.7468	4.2710	3.4484	2.7402	1.7608	1.7712		3.6809	4.3374	3.7773	3.0467	2.5662	3.7773	4.9425	4.8385	4.5026	4.2717	3.0237	4.1019	3.7391	3.0237	2.1442
H12	2.1626	3.5202	2.6757	1.0948	2.6757	4.0492	4.0492	4.7283	2.4089	3.0467	3.6809		1.7608	1.7608	2.4089	3.6809	3.0467	5.0838	3.7391	4.2717	5.0838	4.2717	3.7391	5.6256	4.9425	4.9425
H13	2.1961	2.8508	3.4536	1.0931	2.7468	2.7402	3.4484	4.2710	3.6809	3.7773	4.3374	1.7608		1.7712	3.0467	3.7773	2.5662	3.7391	2.1442	3.0237	4.2717	4.1019	3.0237	4.9425	4.5026	4.8385
H14	2.1961	2.8508	2.7468	1.0931	3.4536	3.4484	2.7402	4.2710	3.0467	2.5662	3.7773	1.7608	1.7712		3.6809	4.3374	3.7773	4.2717	3.0237	4.1019	3.7391	3.0237	2.1442	4.9425	4.8385	4.5026
H15	2.1626	3.5202	2.6757	2.6757	1.0948	4.0492	4.7283	4.0492	2.4089	3.6809	3.0467	2.4089	3.0467	3.6809		1.7608	1.7608	5.0838	4.2717	3.7391	5.6256	4.9425	4.9425	5.0838	3.7391	4.2717
H16	2.1961	2.8508	2.7468	3.4536	1.0931	3.4484	4.2710	2.7402	3.0467	3.7773	2.5662	3.6809	3.7773	4.3374	1.7608		1.7712	4.2717	4.1019	3.0237	4.9425	4.5026	4.8385	3.7391	2.1442	3.0237
H17	2.1961	2.8508	3.4536	2.7468	1.0931	2.7402	4.2710	3.4484	3.6809	4.3374	3.7773	3.0467	2.5662	3.7773	1.7608	1.7712		3.7391	3.0237	2.1442	4.9425	4.8385	4.5026	4.2717	3.0237	4.1019
H18	3.5202	2.1626	4.7283	4.0492	4.0492	1.0948	2.6757	2.6757	5.6256	4.9425	4.9425	5.0838	3.7391	4.2717	5.0838	4.2717	3.7391		1.7608	1.7608	2.4089	3.6809	3.0467	2.4089	3.0467	3.6809
H19	2.8508	2.1961	4.2710	2.7402	3.4484	1.0931	2.7468	3.4536	4.9425	4.5026	4.8385	3.7391	2.1442	3.0237	4.2717	4.1019	3.0237	1.7608		1.7712	3.0467	3.7773	2.5662	3.6809	3.7773	4.3374
H20	2.8508	2.1961	4.2710	3.4484	2.7402	1.0931	3.4536	2.7468	4.9425	4.8385	4.5026	4.2717	3.0237	4.1019	3.7391	3.0237	2.1442	1.7608	1.7712		3.6809	4.3374	3.7773	3.0467	2.5662	3.7773
H21	3.5202	2.1626	4.0492	4.0492	4.7283	2.6757	1.0948	2.6757	5.0838	3.7391	4.2717	5.0838	4.2717	3.7391	5.6256	4.9425	4.9425	2.4089	3.0467	3.6809		1.7608	1.7608	2.4089	3.6809	3.0467
H22	2.8508	2.1961	2.7402	3.4484	4.2710	3.4536	1.0931	2.7468	3.7391	2.1442	3.0237	4.2717	4.1019	3.0237	4.9425	4.5026	4.8385	3.6809	3.7773	4.3374	1.7608		1.7712	3.0467	3.7773	2.5662
H23	2.8508	2.1961	3.4484	2.7402	4.2710	2.7468	1.0931	3.4536	4.2717	3.0237	4.1019	3.7391	3.0237	2.1442	4.9425	4.8385	4.5026	3.0467	2.5662	3.7773	1.7608	1.7712		3.6809	4.3374	3.7773
H24	3.5202	2.1626	4.0492	4.7283	4.0492	2.6757	2.6757	1.0948	5.0838	4.2717	3.7391	5.6256	4.9425	4.9425	5.0838	3.7391	4.2717	2.4089	3.6809	3.0467	2.4089	3.0467	3.6809		1.7608	1.7608
H25	2.8508	2.1961	3.4484	4.2710	2.7402	2.7468	3.4536	1.0931	4.2717	4.1019	3.0237	4.9425	4.5026	4.8385	3.7391	2.1442	3.0237	3.0467	3.7773	2.5662	3.6809	3.7773	4.3374	1.7608		1.7712
H26	2.8508	2.1961	2.7402	4.2710	3.4484	3.4536	2.7468	1.0931	3.7391	3.0237	2.1442	4.9425	4.8385	4.5026	4.2717	3.0237	4.1019	3.6809	4.3374	3.7773	3.0467	2.5662	3.7773	1.7608	1.7712

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.470	C1	C2	C7	111.470
C1	C2	C8	111.470	C1	C3	H9	109.487
C1	C3	H10	112.257	C1	C3	H11	112.257
C1	C4	H12	109.487	C1	C4	H13	112.257
C1	C4	H14	112.257	C1	C5	H15	109.487
C1	C5	H16	112.257	C1	C5	H17	112.257
C2	C1	C3	111.470	C2	C1	C4	111.470
C2	C1	C5	111.470	C2	C6	H18	109.487
C2	C6	H19	112.257	C2	C6	H20	112.257
C2	C7	H21	109.487	C2	C7	H22	112.257
C2	C7	H23	112.257	C2	C8	H24	109.487
C2	C8	H25	112.257	C2	C8	H26	112.257
C3	C1	C4	107.400	C3	C1	C5	107.400
C4	C1	C5	107.400	C6	C2	C7	107.400
C6	C2	C8	107.400	C7	C2	C8	107.400
H9	C3	H10	107.180	H9	C3	H11	107.180
H10	C3	H11	108.229	H12	C4	H13	107.180
H12	C4	H14	107.180	H13	C4	H14	108.229
H15	C5	H16	107.180	H15	C5	H17	107.180
H16	C5	H17	108.229	H18	C6	H19	107.180
H18	C6	H20	107.180	H19	C6	H20	108.229
H21	C7	H22	107.180	H21	C7	H23	107.180
H22	C7	H23	108.229	H24	C8	H25	107.180
H24	C8	H26	107.180	H25	C8	H26	108.229

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.288
2	C	-0.288
3	C	-0.270
4	C	-0.270
5	C	-0.270
6	C	-0.270
7	C	-0.270
8	C	-0.270
9	H	0.122
10	H	0.122
11	H	0.122
12	H	0.122
13	H	0.122
14	H	0.122
15	H	0.122
16	H	0.122
17	H	0.122
18	H	0.122
19	H	0.122
20	H	0.122
21	H	0.122
22	H	0.122
23	H	0.122
24	H	0.122
25	H	0.122
26	H	0.122

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	-55.738	0.000	0.000
y	0.000	-55.738	0.000
z	0.000	0.000	-55.349

Traceless
	x	y	z
x	-0.195	0.000	0.000
y	0.000	-0.195	0.000
z	0.000	0.000	0.389

Polar
3z²-r²	0.778
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	13.306	0.000	0.000
y	0.000	13.307	-0.000
z	0.000	-0.000	14.452

<r²> (average value of r²) Å²

<r²>	299.065
(<r²>)^1/2	17.294

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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

using model chemistry: PBE1PBE/6-311G**

States and conformations

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