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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-315.227748
Energy at 298.15K
HF Energy	-315.227748
Nuclear repulsion energy	434.196490

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 PBEPBEultrafine/6-31G*

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1g	3055	3004	0.00
2	A1g	2992	2943	0.00
3	A1g	1501	1476	0.00
4	A1g	1417	1394	0.00
5	A1g	1243	1223	0.00
6	A1g	863	848	0.00
7	A1g	629	619	0.00
8	A1g	370	364	0.00
9	A1u	3068	3018	0.00
10	A1u	1481	1457	0.00
11	A1u	938	923	0.00
12	A1u	267	262	0.00
13	A1u	77i	76i	0.00
14	A2g	3057	3006	0.00
15	A2g	1449	1425	0.00
16	A2g	927	911	0.00
17	A2g	166	164	0.00
18	A2u	3052	3002	152.43
19	A2u	2983	2934	40.23
20	A2u	1503	1478	24.50
21	A2u	1394	1371	27.16
22	A2u	1179	1159	32.79
23	A2u	790	777	4.66
24	A2u	470	463	0.09
25	Eg	3069	3018	0.00
25	Eg	3069	3018	0.00
26	Eg	3044	2994	0.00
26	Eg	3044	2994	0.00
27	Eg	2979	2930	0.00
27	Eg	2979	2930	0.00
28	Eg	1503	1478	0.00
28	Eg	1503	1478	0.00
29	Eg	1469	1445	0.00
29	Eg	1469	1445	0.00
30	Eg	1368	1345	0.00
30	Eg	1368	1345	0.00
31	Eg	1240	1220	0.00
31	Eg	1240	1220	0.00
32	Eg	1040	1023	0.00
32	Eg	1040	1023	0.00
33	Eg	912	897	0.00
33	Eg	912	897	0.00
34	Eg	456	449	0.00
34	Eg	456	449	0.00
35	Eg	373	367	0.00
35	Eg	373	367	0.00
36	Eg	236	232	0.00
36	Eg	236	232	0.00
37	Eu	3065	3015	105.40
37	Eu	3065	3015	105.41
38	Eu	3047	2997	1.27
38	Eu	3047	2997	1.27
39	Eu	2982	2932	48.87
39	Eu	2982	2932	48.87
40	Eu	1486	1461	10.06
40	Eu	1486	1461	10.06
41	Eu	1464	1440	0.36
41	Eu	1464	1440	0.36
42	Eu	1379	1356	11.90
42	Eu	1379	1356	11.90
43	Eu	1182	1163	6.42
43	Eu	1182	1163	6.42
44	Eu	991	975	0.12
44	Eu	991	975	0.12
45	Eu	921	906	1.83
45	Eu	921	906	1.83
46	Eu	375	369	0.07
46	Eu	375	369	0.07
47	Eu	289	285	0.00
47	Eu	289	285	0.00
48	Eu	251	247	0.01
48	Eu	251	247	0.01

Unscaled Zero Point Vibrational Energy (zpe) 52479.4 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 51613.5 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 PBEPBEultrafine/6-31G*

A	B	C
0.07674	0.05449	0.05449

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.797
C2	0.000	0.000	-0.797
C3	0.000	1.440	1.364
C4	-1.247	-0.720	1.364
C5	1.247	-0.720	1.364
C6	0.000	-1.440	-1.364
C7	-1.247	0.720	-1.364
C8	1.247	0.720	-1.364
H9	0.000	1.404	2.468
H10	-0.893	2.010	1.057
H11	0.893	2.010	1.057
H12	-1.216	-0.702	2.468
H13	-1.295	-1.778	1.057
H14	-2.187	-0.232	1.057
H15	1.216	-0.702	2.468
H16	2.187	-0.232	1.057
H17	1.295	-1.778	1.057
H18	0.000	-1.404	-2.468
H19	-0.893	-2.010	-1.057
H20	0.893	-2.010	-1.057
H21	-1.216	0.702	-2.468
H22	-1.295	1.778	-1.057
H23	-2.187	0.232	-1.057
H24	1.216	0.702	-2.468
H25	2.187	0.232	-1.057
H26	1.295	1.778	-1.057

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		1.5940	1.5473	1.5473	1.5473	2.5966	2.5966	2.5966	2.1830	2.2150	2.2150	2.1830	2.2150	2.2150	2.1830	2.2150	2.2150	3.5544	2.8769	2.8769	3.5544	2.8769	2.8769	3.5544	2.8769	2.8769
C2	1.5940		2.5966	2.5966	2.5966	1.5473	1.5473	1.5473	3.5544	2.8769	2.8769	3.5544	2.8769	2.8769	3.5544	2.8769	2.8769	2.1830	2.2150	2.2150	2.1830	2.2150	2.2150	2.1830	2.2150	2.2150
C3	1.5473	2.5966		2.4935	2.4935	3.9664	3.0846	3.0846	1.1047	1.1032	1.1032	2.6993	3.4822	2.7701	2.6993	2.7701	3.4822	4.7722	4.3083	4.3083	4.0876	2.7664	3.4793	4.0876	3.4793	2.7664
C4	1.5473	2.5966	2.4935		2.4935	3.0846	3.0846	3.9664	2.6993	2.7701	3.4822	1.1047	1.1032	1.1032	2.6993	3.4822	2.7701	4.0876	2.7664	3.4793	4.0876	3.4793	2.7664	4.7722	4.3083	4.3083
C5	1.5473	2.5966	2.4935	2.4935		3.0846	3.9664	3.0846	2.6993	3.4822	2.7701	2.6993	2.7701	3.4822	1.1047	1.1032	1.1032	4.0876	3.4793	2.7664	4.7722	4.3083	4.3083	4.0876	2.7664	3.4793
C6	2.5966	1.5473	3.9664	3.0846	3.0846		2.4935	2.4935	4.7722	4.3083	4.3083	4.0876	2.7664	3.4793	4.0876	3.4793	2.7664	1.1047	1.1032	1.1032	2.6993	3.4822	2.7701	2.6993	2.7701	3.4822
C7	2.5966	1.5473	3.0846	3.0846	3.9664	2.4935		2.4935	4.0876	2.7664	3.4793	4.0876	3.4793	2.7664	4.7722	4.3083	4.3083	2.6993	2.7701	3.4822	1.1047	1.1032	1.1032	2.6993	3.4822	2.7701
C8	2.5966	1.5473	3.0846	3.9664	3.0846	2.4935	2.4935		4.0876	3.4793	2.7664	4.7722	4.3083	4.3083	4.0876	2.7664	3.4793	2.6993	3.4822	2.7701	2.6993	2.7701	3.4822	1.1047	1.1032	1.1032
H9	2.1830	3.5544	1.1047	2.6993	2.6993	4.7722	4.0876	4.0876		1.7762	1.7762	2.4326	3.7145	3.0747	2.4326	3.0747	3.7145	5.6795	4.9886	4.9886	5.1322	3.7741	4.3113	5.1322	4.3113	3.7741
H10	2.2150	2.8769	1.1032	2.7701	3.4822	4.3083	2.7664	3.4793	1.7762		1.7856	3.0747	3.8100	2.5893	3.7145	3.8100	4.3749	4.9886	4.5428	4.8811	3.7741	2.1647	3.0511	4.3113	4.1378	3.0511
H11	2.2150	2.8769	1.1032	3.4822	2.7701	4.3083	3.4793	2.7664	1.7762	1.7856		3.7145	4.3749	3.8100	3.0747	2.5893	3.8100	4.9886	4.8811	4.5428	4.3113	3.0511	4.1378	3.7741	3.0511	2.1647
H12	2.1830	3.5544	2.6993	1.1047	2.6993	4.0876	4.0876	4.7722	2.4326	3.0747	3.7145		1.7762	1.7762	2.4326	3.7145	3.0747	5.1322	3.7741	4.3113	5.1322	4.3113	3.7741	5.6795	4.9886	4.9886
H13	2.2150	2.8769	3.4822	1.1032	2.7701	2.7664	3.4793	4.3083	3.7145	3.8100	4.3749	1.7762		1.7856	3.0747	3.8100	2.5893	3.7741	2.1647	3.0511	4.3113	4.1378	3.0511	4.9886	4.5428	4.8811
H14	2.2150	2.8769	2.7701	1.1032	3.4822	3.4793	2.7664	4.3083	3.0747	2.5893	3.8100	1.7762	1.7856		3.7145	4.3749	3.8100	4.3113	3.0511	4.1378	3.7741	3.0511	2.1647	4.9886	4.8811	4.5428
H15	2.1830	3.5544	2.6993	2.6993	1.1047	4.0876	4.7722	4.0876	2.4326	3.7145	3.0747	2.4326	3.0747	3.7145		1.7762	1.7762	5.1322	4.3113	3.7741	5.6795	4.9886	4.9886	5.1322	3.7741	4.3113
H16	2.2150	2.8769	2.7701	3.4822	1.1032	3.4793	4.3083	2.7664	3.0747	3.8100	2.5893	3.7145	3.8100	4.3749	1.7762		1.7856	4.3113	4.1378	3.0511	4.9886	4.5428	4.8811	3.7741	2.1647	3.0511
H17	2.2150	2.8769	3.4822	2.7701	1.1032	2.7664	4.3083	3.4793	3.7145	4.3749	3.8100	3.0747	2.5893	3.8100	1.7762	1.7856		3.7741	3.0511	2.1647	4.9886	4.8811	4.5428	4.3113	3.0511	4.1378
H18	3.5544	2.1830	4.7722	4.0876	4.0876	1.1047	2.6993	2.6993	5.6795	4.9886	4.9886	5.1322	3.7741	4.3113	5.1322	4.3113	3.7741		1.7762	1.7762	2.4326	3.7145	3.0747	2.4326	3.0747	3.7145
H19	2.8769	2.2150	4.3083	2.7664	3.4793	1.1032	2.7701	3.4822	4.9886	4.5428	4.8811	3.7741	2.1647	3.0511	4.3113	4.1378	3.0511	1.7762		1.7856	3.0747	3.8100	2.5893	3.7145	3.8100	4.3749
H20	2.8769	2.2150	4.3083	3.4793	2.7664	1.1032	3.4822	2.7701	4.9886	4.8811	4.5428	4.3113	3.0511	4.1378	3.7741	3.0511	2.1647	1.7762	1.7856		3.7145	4.3749	3.8100	3.0747	2.5893	3.8100
H21	3.5544	2.1830	4.0876	4.0876	4.7722	2.6993	1.1047	2.6993	5.1322	3.7741	4.3113	5.1322	4.3113	3.7741	5.6795	4.9886	4.9886	2.4326	3.0747	3.7145		1.7762	1.7762	2.4326	3.7145	3.0747
H22	2.8769	2.2150	2.7664	3.4793	4.3083	3.4822	1.1032	2.7701	3.7741	2.1647	3.0511	4.3113	4.1378	3.0511	4.9886	4.5428	4.8811	3.7145	3.8100	4.3749	1.7762		1.7856	3.0747	3.8100	2.5893
H23	2.8769	2.2150	3.4793	2.7664	4.3083	2.7701	1.1032	3.4822	4.3113	3.0511	4.1378	3.7741	3.0511	2.1647	4.9886	4.8811	4.5428	3.0747	2.5893	3.8100	1.7762	1.7856		3.7145	4.3749	3.8100
H24	3.5544	2.1830	4.0876	4.7722	4.0876	2.6993	2.6993	1.1047	5.1322	4.3113	3.7741	5.6795	4.9886	4.9886	5.1322	3.7741	4.3113	2.4326	3.7145	3.0747	2.4326	3.0747	3.7145		1.7762	1.7762
H25	2.8769	2.2150	3.4793	4.3083	2.7664	2.7701	3.4822	1.1032	4.3113	4.1378	3.0511	4.9886	4.5428	4.8811	3.7741	2.1647	3.0511	3.0747	3.8100	2.5893	3.7145	3.8100	4.3749	1.7762		1.7856
H26	2.8769	2.2150	2.7664	4.3083	3.4793	3.4822	2.7701	1.1032	3.7741	3.0511	2.1647	4.9886	4.8811	4.5428	4.3113	3.0511	4.1378	3.7145	4.3749	3.8100	3.0747	2.5893	3.8100	1.7762	1.7856

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.497		C1	C2	C7	111.497
C1	C2	C8	111.497		C1	C3	H9	109.672
C1	C3	H10	112.300		C1	C3	H11	112.300
C1	C4	H12	109.672		C1	C4	H13	112.300
C1	C4	H14	112.300		C1	C5	H15	109.672
C1	C5	H16	112.300		C1	C5	H17	112.300
C2	C1	C3	111.497		C2	C1	C4	111.497
C2	C1	C5	111.497		C2	C6	H18	109.672
C2	C6	H19	112.300		C2	C6	H20	112.300
C2	C7	H21	109.672		C2	C7	H22	112.300
C2	C7	H23	112.300		C2	C8	H24	109.672
C2	C8	H25	112.300		C2	C8	H26	112.300
C3	C1	C4	107.372		C3	C1	C5	107.372
C4	C1	C5	107.372		C6	C2	C7	107.372
C6	C2	C8	107.372		C7	C2	C8	107.372
H9	C3	H10	107.125		H9	C3	H11	107.125
H10	C3	H11	108.057		H12	C4	H13	107.125
H12	C4	H14	107.125		H13	C4	H14	108.057
H15	C5	H16	107.125		H15	C5	H17	107.125
H16	C5	H17	108.057		H18	C6	H19	107.125
H18	C6	H20	107.125		H19	C6	H20	108.057
H21	C7	H22	107.125		H21	C7	H23	107.125
H22	C7	H23	108.057		H24	C8	H25	107.125
H24	C8	H26	107.125		H25	C8	H26	108.057

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.099
2	C	0.099
3	C	-0.491
4	C	-0.491
5	C	-0.491
6	C	-0.491
7	C	-0.491
8	C	-0.491
9	H	0.149
10	H	0.155
11	H	0.155
12	H	0.149
13	H	0.155
14	H	0.155
15	H	0.149
16	H	0.155
17	H	0.155
18	H	0.149
19	H	0.155
20	H	0.155
21	H	0.149
22	H	0.155
23	H	0.155
24	H	0.149
25	H	0.155
26	H	0.155

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 -55.026 0.000 0.000 y 0.000 -55.026 0.000 z 0.000 0.000 -54.648

Traceless   x y z x -0.189 0.000 0.000 y 0.000 -0.189 0.000 z 0.000 0.000 0.378

Polar 3z2-r2 0.755 x2-y2 0.000 xy 0.000 xz 0.000 yz 0.000

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

	x	y	z
x	12.454	0.000	0.000
y	0.000	12.454	0.000
z	0.000	0.000	13.739

<r²> (average value of r²) Ų

<r2>	303.364
(<r2>)1/2	17.417