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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-315.339503
Energy at 298.15K
HF Energy	-315.339503
Nuclear repulsion energy	435.682869

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/cc-pVTZ

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	3033	3012	0.00
2	A1g	2976	2956	0.00
3	A1g	1468	1458	0.00
4	A1g	1384	1374	0.00
5	A1g	1221	1212	0.00
6	A1g	849	843	0.00
7	A1g	624	619	0.00
8	A1g	361	359	0.00
9	A1u	3047	3026	0.00
10	A1u	1446	1436	0.00
11	A1u	924	918	0.00
12	A1u	257	255	0.00
13	A1u	66i	65i	0.00
14	A2g	3035	3014	0.00
15	A2g	1416	1406	0.00
16	A2g	914	908	0.00
17	A2g	170	169	0.00
18	A2u	3030	3009	142.90
19	A2u	2967	2947	45.71
20	A2u	1470	1460	25.60
21	A2u	1363	1353	33.41
22	A2u	1163	1155	25.23
23	A2u	783	778	3.61
24	A2u	464	460	0.06
25	Eg	3047	3026	0.00
25	Eg	3047	3026	0.00
26	Eg	3023	3002	0.00
26	Eg	3023	3002	0.00
27	Eg	2964	2943	0.00
27	Eg	2964	2943	0.00
28	Eg	1467	1457	0.00
28	Eg	1467	1457	0.00
29	Eg	1436	1426	0.00
29	Eg	1436	1426	0.00
30	Eg	1337	1328	0.00
30	Eg	1337	1328	0.00
31	Eg	1224	1215	0.00
31	Eg	1224	1215	0.00
32	Eg	1023	1016	0.00
32	Eg	1023	1016	0.00
33	Eg	900	894	0.00
33	Eg	900	894	0.00
34	Eg	453	450	0.00
34	Eg	453	450	0.00
35	Eg	363	361	0.00
35	Eg	363	361	0.00
36	Eg	232	230	0.00
36	Eg	232	230	0.00
37	Eu	3043	3022	99.73
37	Eu	3043	3022	99.73
38	Eu	3026	3005	1.68
38	Eu	3026	3005	1.68
39	Eu	2966	2946	49.42
39	Eu	2966	2946	49.42
40	Eu	1451	1441	10.42
40	Eu	1451	1441	10.43
41	Eu	1432	1422	0.61
41	Eu	1432	1422	0.61
42	Eu	1347	1337	16.49
42	Eu	1347	1337	16.49
43	Eu	1164	1156	5.96
43	Eu	1164	1156	5.96
44	Eu	976	969	0.28
44	Eu	976	969	0.28
45	Eu	910	904	1.26
45	Eu	910	904	1.26
46	Eu	370	368	0.04
46	Eu	370	368	0.04
47	Eu	283	281	0.00
47	Eu	283	281	0.00
48	Eu	244	243	0.04
48	Eu	244	243	0.04

Unscaled Zero Point Vibrational Energy (zpe) 51829.4 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 51471.8 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/cc-pVTZ

A	B	C
0.07720	0.05487	0.05487

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
C3	0.000	1.436	1.359
C4	-1.243	-0.718	1.359
C5	1.243	-0.718	1.359
C6	0.000	-1.436	-1.359
C7	-1.243	0.718	-1.359
C8	1.243	0.718	-1.359
H9	0.000	1.399	2.458
H10	-0.889	2.003	1.053
H11	0.889	2.003	1.053
H12	-1.212	-0.700	2.458
H13	-1.290	-1.772	1.053
H14	-2.179	-0.231	1.053
H15	1.212	-0.700	2.458
H16	2.179	-0.231	1.053
H17	1.290	-1.772	1.053
H18	0.000	-1.399	-2.458
H19	-0.889	-2.003	-1.053
H20	0.889	-2.003	-1.053
H21	-1.212	0.700	-2.458
H22	-1.290	1.772	-1.053
H23	-2.179	0.231	-1.053
H24	1.212	0.700	-2.458
H25	2.179	0.231	-1.053
H26	1.290	1.772	-1.053

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		1.5903	1.5425	1.5425	1.5425	2.5887	2.5887	2.5887	2.1735	2.2066	2.2066	2.1735	2.2066	2.2066	2.1735	2.2066	2.2066	3.5416	2.8667	2.8667	3.5416	2.8667	2.8667	3.5416	2.8667	2.8667
C2	1.5903		2.5887	2.5887	2.5887	1.5425	1.5425	1.5425	3.5416	2.8667	2.8667	3.5416	2.8667	2.8667	3.5416	2.8667	2.8667	2.1735	2.2066	2.2066	2.1735	2.2066	2.2066	2.1735	2.2066	2.2066
C3	1.5425	2.5887		2.4869	2.4869	3.9538	3.0737	3.0737	1.1000	1.0984	1.0984	2.6903	3.4707	2.7608	2.6903	2.7608	3.4707	4.7549	4.2933	4.2933	4.0720	2.7556	3.4666	4.0720	3.4666	2.7556
C4	1.5425	2.5887	2.4869		2.4869	3.0737	3.0737	3.9538	2.6903	2.7608	3.4707	1.1000	1.0984	1.0984	2.6903	3.4707	2.7608	4.0720	2.7556	3.4666	4.0720	3.4666	2.7556	4.7549	4.2933	4.2933
C5	1.5425	2.5887	2.4869	2.4869		3.0737	3.9538	3.0737	2.6903	3.4707	2.7608	2.6903	2.7608	3.4707	1.1000	1.0984	1.0984	4.0720	3.4666	2.7556	4.7549	4.2933	4.2933	4.0720	2.7556	3.4666
C6	2.5887	1.5425	3.9538	3.0737	3.0737		2.4869	2.4869	4.7549	4.2933	4.2933	4.0720	2.7556	3.4666	4.0720	3.4666	2.7556	1.1000	1.0984	1.0984	2.6903	3.4707	2.7608	2.6903	2.7608	3.4707
C7	2.5887	1.5425	3.0737	3.0737	3.9538	2.4869		2.4869	4.0720	2.7556	3.4666	4.0720	3.4666	2.7556	4.7549	4.2933	4.2933	2.6903	2.7608	3.4707	1.1000	1.0984	1.0984	2.6903	3.4707	2.7608
C8	2.5887	1.5425	3.0737	3.9538	3.0737	2.4869	2.4869		4.0720	3.4666	2.7556	4.7549	4.2933	4.2933	4.0720	2.7556	3.4666	2.6903	3.4707	2.7608	2.6903	2.7608	3.4707	1.1000	1.0984	1.0984
H9	2.1735	3.5416	1.1000	2.6903	2.6903	4.7549	4.0720	4.0720		1.7693	1.7693	2.4238	3.7007	3.0632	2.4238	3.0632	3.7007	5.6573	4.9694	4.9694	5.1118	3.7591	4.2945	5.1118	4.2945	3.7591
H10	2.2066	2.8667	1.0984	2.7608	3.4707	4.2933	2.7556	3.4666	1.7693		1.7789	3.0632	3.7959	2.5797	3.7007	3.7959	4.3586	4.9694	4.5256	4.8627	3.7591	2.1559	3.0393	4.2945	4.1220	3.0393
H11	2.2066	2.8667	1.0984	3.4707	2.7608	4.2933	3.4666	2.7556	1.7693	1.7789		3.7007	4.3586	3.7959	3.0632	2.5797	3.7959	4.9694	4.8627	4.5256	4.2945	3.0393	4.1220	3.7591	3.0393	2.1559
H12	2.1735	3.5416	2.6903	1.1000	2.6903	4.0720	4.0720	4.7549	2.4238	3.0632	3.7007		1.7693	1.7693	2.4238	3.7007	3.0632	5.1118	3.7591	4.2945	5.1118	4.2945	3.7591	5.6573	4.9694	4.9694
H13	2.2066	2.8667	3.4707	1.0984	2.7608	2.7556	3.4666	4.2933	3.7007	3.7959	4.3586	1.7693		1.7789	3.0632	3.7959	2.5797	3.7591	2.1559	3.0393	4.2945	4.1220	3.0393	4.9694	4.5256	4.8627
H14	2.2066	2.8667	2.7608	1.0984	3.4707	3.4666	2.7556	4.2933	3.0632	2.5797	3.7959	1.7693	1.7789		3.7007	4.3586	3.7959	4.2945	3.0393	4.1220	3.7591	3.0393	2.1559	4.9694	4.8627	4.5256
H15	2.1735	3.5416	2.6903	2.6903	1.1000	4.0720	4.7549	4.0720	2.4238	3.7007	3.0632	2.4238	3.0632	3.7007		1.7693	1.7693	5.1118	4.2945	3.7591	5.6573	4.9694	4.9694	5.1118	3.7591	4.2945
H16	2.2066	2.8667	2.7608	3.4707	1.0984	3.4666	4.2933	2.7556	3.0632	3.7959	2.5797	3.7007	3.7959	4.3586	1.7693		1.7789	4.2945	4.1220	3.0393	4.9694	4.5256	4.8627	3.7591	2.1559	3.0393
H17	2.2066	2.8667	3.4707	2.7608	1.0984	2.7556	4.2933	3.4666	3.7007	4.3586	3.7959	3.0632	2.5797	3.7959	1.7693	1.7789		3.7591	3.0393	2.1559	4.9694	4.8627	4.5256	4.2945	3.0393	4.1220
H18	3.5416	2.1735	4.7549	4.0720	4.0720	1.1000	2.6903	2.6903	5.6573	4.9694	4.9694	5.1118	3.7591	4.2945	5.1118	4.2945	3.7591		1.7693	1.7693	2.4238	3.7007	3.0632	2.4238	3.0632	3.7007
H19	2.8667	2.2066	4.2933	2.7556	3.4666	1.0984	2.7608	3.4707	4.9694	4.5256	4.8627	3.7591	2.1559	3.0393	4.2945	4.1220	3.0393	1.7693		1.7789	3.0632	3.7959	2.5797	3.7007	3.7959	4.3586
H20	2.8667	2.2066	4.2933	3.4666	2.7556	1.0984	3.4707	2.7608	4.9694	4.8627	4.5256	4.2945	3.0393	4.1220	3.7591	3.0393	2.1559	1.7693	1.7789		3.7007	4.3586	3.7959	3.0632	2.5797	3.7959
H21	3.5416	2.1735	4.0720	4.0720	4.7549	2.6903	1.1000	2.6903	5.1118	3.7591	4.2945	5.1118	4.2945	3.7591	5.6573	4.9694	4.9694	2.4238	3.0632	3.7007		1.7693	1.7693	2.4238	3.7007	3.0632
H22	2.8667	2.2066	2.7556	3.4666	4.2933	3.4707	1.0984	2.7608	3.7591	2.1559	3.0393	4.2945	4.1220	3.0393	4.9694	4.5256	4.8627	3.7007	3.7959	4.3586	1.7693		1.7789	3.0632	3.7959	2.5797
H23	2.8667	2.2066	3.4666	2.7556	4.2933	2.7608	1.0984	3.4707	4.2945	3.0393	4.1220	3.7591	3.0393	2.1559	4.9694	4.8627	4.5256	3.0632	2.5797	3.7959	1.7693	1.7789		3.7007	4.3586	3.7959
H24	3.5416	2.1735	4.0720	4.7549	4.0720	2.6903	2.6903	1.1000	5.1118	4.2945	3.7591	5.6573	4.9694	4.9694	5.1118	3.7591	4.2945	2.4238	3.7007	3.0632	2.4238	3.0632	3.7007		1.7693	1.7693
H25	2.8667	2.2066	3.4666	4.2933	2.7556	2.7608	3.4707	1.0984	4.2945	4.1220	3.0393	4.9694	4.5256	4.8627	3.7591	2.1559	3.0393	3.0632	3.7959	2.5797	3.7007	3.7959	4.3586	1.7693		1.7789
H26	2.8667	2.2066	2.7556	4.2933	3.4666	3.4707	2.7608	1.0984	3.7591	3.0393	2.1559	4.9694	4.8627	4.5256	4.2945	3.0393	4.1220	3.7007	4.3586	3.7959	3.0632	2.5797	3.7959	1.7693	1.7789

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.435		C1	C2	C7	111.435
C1	C2	C8	111.435		C1	C3	H9	109.538
C1	C3	H10	112.261		C1	C3	H11	112.261
C1	C4	H12	109.538		C1	C4	H13	112.261
C1	C4	H14	112.261		C1	C5	H15	109.538
C1	C5	H16	112.261		C1	C5	H17	112.261
C2	C1	C3	111.435		C2	C1	C4	111.435
C2	C1	C5	111.435		C2	C6	H18	109.538
C2	C6	H19	112.261		C2	C6	H20	112.261
C2	C7	H21	109.538		C2	C7	H22	112.261
C2	C7	H23	112.261		C2	C8	H24	109.538
C2	C8	H25	112.261		C2	C8	H26	112.261
C3	C1	C4	107.438		C3	C1	C5	107.438
C4	C1	C5	107.438		C6	C2	C7	107.438
C6	C2	C8	107.438		C7	C2	C8	107.438
H9	C3	H10	107.189		H9	C3	H11	107.189
H10	C3	H11	108.154		H12	C4	H13	107.189
H12	C4	H14	107.189		H13	C4	H14	108.154
H15	C5	H16	107.189		H15	C5	H17	107.189
H16	C5	H17	108.154		H18	C6	H19	107.189
H18	C6	H20	107.189		H19	C6	H20	108.154
H21	C7	H22	107.189		H21	C7	H23	107.189
H22	C7	H23	108.154		H24	C8	H25	107.189
H24	C8	H26	107.189		H25	C8	H26	108.154

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.145
2	C	0.145
3	C	-0.301
4	C	-0.301
5	C	-0.301
6	C	-0.301
7	C	-0.301
8	C	-0.301
9	H	0.082
10	H	0.085
11	H	0.085
12	H	0.082
13	H	0.085
14	H	0.085
15	H	0.082
16	H	0.085
17	H	0.085
18	H	0.082
19	H	0.085
20	H	0.085
21	H	0.082
22	H	0.085
23	H	0.085
24	H	0.082
25	H	0.085
26	H	0.085

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 -56.407 0.000 0.000 y 0.000 -56.407 0.000 z 0.000 0.000 -56.016

Traceless   x y z x -0.195 0.000 0.000 y 0.000 -0.195 0.000 z 0.000 0.000 0.390

Polar 3z2-r2 0.780 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	14.500	0.000	0.000
y	0.000	14.500	0.000
z	0.000	0.000	15.723

<r²> (average value of r²) Ų

<r2>	302.372
(<r2>)1/2	17.389