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

Energy calculated at PBEPBEultrafine/TZVP

	hartrees
Energy at 0K	-315.335762
Energy at 298.15K
HF Energy	-315.335762
Nuclear repulsion energy	435.423370

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/TZVP

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	3039	3004	0.00
2	A1g	2980	2946	0.00
3	A1g	1472	1455	0.00
4	A1g	1388	1373	0.00
5	A1g	1225	1211	0.00
6	A1g	851	841	0.00
7	A1g	627	619	0.00
8	A1g	364	360	0.00
9	A1u	3053	3018	0.00
10	A1u	1449	1433	0.00
11	A1u	927	917	0.00
12	A1u	259	256	0.00
13	A1u	73i	72i	0.00
14	A2g	3041	3006	0.00
15	A2g	1419	1402	0.00
16	A2g	916	906	0.00
17	A2g	168	166	0.00
18	A2u	3036	3002	144.22
19	A2u	2970	2936	44.50
20	A2u	1474	1458	29.46
21	A2u	1367	1351	37.27
22	A2u	1166	1153	27.43
23	A2u	785	776	3.83
24	A2u	467	462	0.04
25	Eg	3053	3018	0.00
25	Eg	3053	3018	0.00
26	Eg	3029	2994	0.00
26	Eg	3029	2994	0.00
27	Eg	2966	2933	0.00
27	Eg	2966	2933	0.00
28	Eg	1472	1455	0.00
28	Eg	1472	1455	0.00
29	Eg	1440	1423	0.00
29	Eg	1440	1423	0.00
30	Eg	1340	1325	0.00
30	Eg	1340	1325	0.00
31	Eg	1226	1212	0.00
31	Eg	1226	1212	0.00
32	Eg	1025	1014	0.00
32	Eg	1025	1014	0.00
33	Eg	902	892	0.00
33	Eg	902	892	0.00
34	Eg	456	451	0.00
34	Eg	456	451	0.00
35	Eg	367	363	0.00
35	Eg	367	363	0.00
36	Eg	233	230	0.00
36	Eg	233	230	0.00
37	Eu	3049	3015	99.86
37	Eu	3049	3015	99.86
38	Eu	3032	2997	1.78
38	Eu	3032	2997	1.78
39	Eu	2969	2935	49.11
39	Eu	2969	2935	49.11
40	Eu	1455	1438	13.02
40	Eu	1455	1438	13.02
41	Eu	1435	1418	0.71
41	Eu	1435	1418	0.71
42	Eu	1351	1335	18.96
42	Eu	1351	1335	18.96
43	Eu	1167	1154	6.69
43	Eu	1167	1154	6.69
44	Eu	978	967	0.26
44	Eu	978	967	0.26
45	Eu	912	902	1.14
45	Eu	912	902	1.14
46	Eu	373	369	0.02
46	Eu	373	369	0.02
47	Eu	286	282	0.00
47	Eu	286	282	0.00
48	Eu	247	244	0.03
48	Eu	247	244	0.03

Unscaled Zero Point Vibrational Energy (zpe) 51946.5 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 51354.3 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/TZVP

A	B	C
0.07708	0.05482	0.05482

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

Geometric Data calculated at PBEPBEultrafine/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
C3	0.000	1.437	1.359
C4	-1.244	-0.718	1.359
C5	1.244	-0.718	1.359
C6	0.000	-1.437	-1.359
C7	-1.244	0.718	-1.359
C8	1.244	0.718	-1.359
H9	0.000	1.402	2.459
H10	-0.890	2.004	1.052
H11	0.890	2.004	1.052
H12	-1.214	-0.701	2.459
H13	-1.290	-1.773	1.052
H14	-2.181	-0.231	1.052
H15	1.214	-0.701	2.459
H16	2.181	-0.231	1.052
H17	1.290	-1.773	1.052
H18	0.000	-1.402	-2.459
H19	-0.890	-2.004	-1.052
H20	0.890	-2.004	-1.052
H21	-1.214	0.701	-2.459
H22	-1.290	1.773	-1.052
H23	-2.181	0.231	-1.052
H24	1.214	0.701	-2.459
H25	2.181	0.231	-1.052
H26	1.290	1.773	-1.052

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		1.5914	1.5434	1.5434	1.5434	2.5899	2.5899	2.5899	2.1754	2.2079	2.2079	2.1754	2.2079	2.2079	2.1754	2.2079	2.2079	3.5440	2.8677	2.8677	3.5440	2.8677	2.8677	3.5440	2.8677	2.8677
C2	1.5914		2.5899	2.5899	2.5899	1.5434	1.5434	1.5434	3.5440	2.8677	2.8677	3.5440	2.8677	2.8677	3.5440	2.8677	2.8677	2.1754	2.2079	2.2079	2.1754	2.2079	2.2079	2.1754	2.2079	2.2079
C3	1.5434	2.5899		2.4889	2.4889	3.9556	3.0745	3.0745	1.1010	1.0994	1.0994	2.6934	3.4733	2.7626	2.6934	2.7626	3.4733	4.7579	4.2950	4.2950	4.0738	2.7553	3.4675	4.0738	3.4675	2.7553
C4	1.5434	2.5899	2.4889		2.4889	3.0745	3.0745	3.9556	2.6934	2.7626	3.4733	1.1010	1.0994	1.0994	2.6934	3.4733	2.7626	4.0738	2.7553	3.4675	4.0738	3.4675	2.7553	4.7579	4.2950	4.2950
C5	1.5434	2.5899	2.4889	2.4889		3.0745	3.9556	3.0745	2.6934	3.4733	2.7626	2.6934	2.7626	3.4733	1.1010	1.0994	1.0994	4.0738	3.4675	2.7553	4.7579	4.2950	4.2950	4.0738	2.7553	3.4675
C6	2.5899	1.5434	3.9556	3.0745	3.0745		2.4889	2.4889	4.7579	4.2950	4.2950	4.0738	2.7553	3.4675	4.0738	3.4675	2.7553	1.1010	1.0994	1.0994	2.6934	3.4733	2.7626	2.6934	2.7626	3.4733
C7	2.5899	1.5434	3.0745	3.0745	3.9556	2.4889		2.4889	4.0738	2.7553	3.4675	4.0738	3.4675	2.7553	4.7579	4.2950	4.2950	2.6934	2.7626	3.4733	1.1010	1.0994	1.0994	2.6934	3.4733	2.7626
C8	2.5899	1.5434	3.0745	3.9556	3.0745	2.4889	2.4889		4.0738	3.4675	2.7553	4.7579	4.2950	4.2950	4.0738	2.7553	3.4675	2.6934	3.4733	2.7626	2.6934	2.7626	3.4733	1.1010	1.0994	1.0994
H9	2.1754	3.5440	1.1010	2.6934	2.6934	4.7579	4.0738	4.0738		1.7710	1.7710	2.4277	3.7047	3.0662	2.4277	3.0662	3.7047	5.6615	4.9722	4.9722	5.1146	3.7595	4.2962	5.1146	4.2962	3.7595
H10	2.2079	2.8677	1.0994	2.7626	3.4733	4.2950	2.7553	3.4675	1.7710		1.7808	3.0662	3.7983	2.5808	3.7047	3.7983	4.3616	4.9722	4.5269	4.8646	3.7595	2.1543	3.0392	4.2962	4.1236	3.0392
H11	2.2079	2.8677	1.0994	3.4733	2.7626	4.2950	3.4675	2.7553	1.7710	1.7808		3.7047	4.3616	3.7983	3.0662	2.5808	3.7983	4.9722	4.8646	4.5269	4.2962	3.0392	4.1236	3.7595	3.0392	2.1543
H12	2.1754	3.5440	2.6934	1.1010	2.6934	4.0738	4.0738	4.7579	2.4277	3.0662	3.7047		1.7710	1.7710	2.4277	3.7047	3.0662	5.1146	3.7595	4.2962	5.1146	4.2962	3.7595	5.6616	4.9722	4.9722
H13	2.2079	2.8677	3.4733	1.0994	2.7626	2.7553	3.4675	4.2950	3.7047	3.7983	4.3616	1.7710		1.7808	3.0662	3.7983	2.5808	3.7595	2.1543	3.0392	4.2962	4.1236	3.0392	4.9722	4.5269	4.8646
H14	2.2079	2.8677	2.7626	1.0994	3.4733	3.4675	2.7553	4.2950	3.0662	2.5808	3.7983	1.7710	1.7808		3.7047	4.3616	3.7983	4.2962	3.0392	4.1236	3.7595	3.0392	2.1543	4.9722	4.8646	4.5269
H15	2.1754	3.5440	2.6934	2.6934	1.1010	4.0738	4.7579	4.0738	2.4277	3.7047	3.0662	2.4277	3.0662	3.7047		1.7710	1.7710	5.1146	4.2962	3.7595	5.6616	4.9722	4.9722	5.1146	3.7595	4.2962
H16	2.2079	2.8677	2.7626	3.4733	1.0994	3.4675	4.2950	2.7553	3.0662	3.7983	2.5808	3.7047	3.7983	4.3616	1.7710		1.7808	4.2962	4.1236	3.0392	4.9722	4.5269	4.8646	3.7595	2.1543	3.0392
H17	2.2079	2.8677	3.4733	2.7626	1.0994	2.7553	4.2950	3.4675	3.7047	4.3616	3.7983	3.0662	2.5808	3.7983	1.7710	1.7808		3.7595	3.0392	2.1543	4.9722	4.8646	4.5269	4.2962	3.0392	4.1236
H18	3.5440	2.1754	4.7579	4.0738	4.0738	1.1010	2.6934	2.6934	5.6615	4.9722	4.9722	5.1146	3.7595	4.2962	5.1146	4.2962	3.7595		1.7710	1.7710	2.4277	3.7047	3.0662	2.4277	3.0662	3.7047
H19	2.8677	2.2079	4.2950	2.7553	3.4675	1.0994	2.7626	3.4733	4.9722	4.5269	4.8646	3.7595	2.1543	3.0392	4.2962	4.1236	3.0392	1.7710		1.7808	3.0662	3.7983	2.5808	3.7047	3.7983	4.3616
H20	2.8677	2.2079	4.2950	3.4675	2.7553	1.0994	3.4733	2.7626	4.9722	4.8646	4.5269	4.2962	3.0392	4.1236	3.7595	3.0392	2.1543	1.7710	1.7808		3.7047	4.3616	3.7983	3.0662	2.5808	3.7983
H21	3.5440	2.1754	4.0738	4.0738	4.7579	2.6934	1.1010	2.6934	5.1146	3.7595	4.2962	5.1146	4.2962	3.7595	5.6616	4.9722	4.9722	2.4277	3.0662	3.7047		1.7710	1.7710	2.4277	3.7047	3.0662
H22	2.8677	2.2079	2.7553	3.4675	4.2950	3.4733	1.0994	2.7626	3.7595	2.1543	3.0392	4.2962	4.1236	3.0392	4.9722	4.5269	4.8646	3.7047	3.7983	4.3616	1.7710		1.7808	3.0662	3.7983	2.5808
H23	2.8677	2.2079	3.4675	2.7553	4.2950	2.7626	1.0994	3.4733	4.2962	3.0392	4.1236	3.7595	3.0392	2.1543	4.9722	4.8646	4.5269	3.0662	2.5808	3.7983	1.7710	1.7808		3.7047	4.3616	3.7983
H24	3.5440	2.1754	4.0738	4.7579	4.0738	2.6934	2.6934	1.1010	5.1146	4.2962	3.7595	5.6616	4.9722	4.9722	5.1146	3.7595	4.2962	2.4277	3.7047	3.0662	2.4277	3.0662	3.7047		1.7710	1.7710
H25	2.8677	2.2079	3.4675	4.2950	2.7553	2.7626	3.4733	1.0994	4.2962	4.1236	3.0392	4.9722	4.5269	4.8646	3.7595	2.1543	3.0392	3.0662	3.7983	2.5808	3.7047	3.7983	4.3616	1.7710		1.7808
H26	2.8677	2.2079	2.7553	4.2950	3.4675	3.4733	2.7626	1.0994	3.7595	3.0392	2.1543	4.9722	4.8646	4.5269	4.2962	3.0392	4.1236	3.7047	4.3616	3.7983	3.0662	2.5808	3.7983	1.7710	1.7808

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.405		C1	C2	C7	111.405
C1	C2	C8	111.405		C1	C3	H9	109.565
C1	C3	H10	112.234		C1	C3	H11	112.234
C1	C4	H12	109.565		C1	C4	H13	112.234
C1	C4	H14	112.234		C1	C5	H15	109.565
C1	C5	H16	112.234		C1	C5	H17	112.234
C2	C1	C3	111.405		C2	C1	C4	111.405
C2	C1	C5	111.405		C2	C6	H18	109.565
C2	C6	H19	112.234		C2	C6	H20	112.234
C2	C7	H21	109.565		C2	C7	H22	112.234
C2	C7	H23	112.234		C2	C8	H24	109.565
C2	C8	H25	112.234		C2	C8	H26	112.234
C3	C1	C4	107.470		C3	C1	C5	107.470
C4	C1	C5	107.470		C6	C2	C7	107.470
C6	C2	C8	107.470		C7	C2	C8	107.470
H9	C3	H10	107.191		H9	C3	H11	107.191
H10	C3	H11	108.178		H12	C4	H13	107.191
H12	C4	H14	107.191		H13	C4	H14	108.178
H15	C5	H16	107.191		H15	C5	H17	107.191
H16	C5	H17	108.178		H18	C6	H19	107.191
H18	C6	H20	107.191		H19	C6	H20	108.178
H21	C7	H22	107.191		H21	C7	H23	107.191
H22	C7	H23	108.178		H24	C8	H25	107.191
H24	C8	H26	107.191		H25	C8	H26	108.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.030
2	C	0.030
3	C	-0.393
4	C	-0.393
5	C	-0.393
6	C	-0.393
7	C	-0.393
8	C	-0.393
9	H	0.126
10	H	0.128
11	H	0.128
12	H	0.126
13	H	0.128
14	H	0.128
15	H	0.126
16	H	0.128
17	H	0.128
18	H	0.126
19	H	0.128
20	H	0.128
21	H	0.126
22	H	0.128
23	H	0.128
24	H	0.126
25	H	0.128
26	H	0.128

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 -56.554 0.000 0.000 y 0.000 -56.554 0.000 z 0.000 0.000 -56.142

Traceless   x y z x -0.206 0.000 0.000 y 0.000 -0.206 0.000 z 0.000 0.000 0.412

Polar 3z2-r2 0.824 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	14.455	0.000	0.000
y	0.000	14.455	0.000
z	0.000	0.000	15.622

<r²> (average value of r²) Ų

<r2>	302.729
(<r2>)1/2	17.399