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

Energy calculated at LSDA/6-31G**

	hartrees
Energy at 0K	-313.976904
Energy at 298.15K
HF Energy	-313.976904
Nuclear repulsion energy	440.664564

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 LSDA/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	3063	3006	0.00
2	A1g	2989	2933	0.00
3	A1g	1460	1432	0.00
4	A1g	1372	1346	0.00
5	A1g	1256	1233	0.00
6	A1g	882	866	0.00
7	A1g	653	641	0.00
8	A1g	392	384	0.00
9	A1u	3077	3020	0.00
10	A1u	1433	1406	0.00
11	A1u	907	890	0.00
12	A1u	285	280	0.00
13	A1u	98i	96i	0.00
14	A2g	3071	3014	0.00
15	A2g	1390	1364	0.00
16	A2g	897	880	0.00
17	A2g	124	122	0.00
18	A2u	3065	3007	94.31
19	A2u	2983	2927	30.42
20	A2u	1455	1428	33.87
21	A2u	1348	1323	54.83
22	A2u	1169	1147	26.73
23	A2u	811	796	10.28
24	A2u	461	452	0.41
25	Eg	3078	3020	0.00
25	Eg	3078	3020	0.00
26	Eg	3059	3002	0.00
26	Eg	3059	3002	0.00
27	Eg	2980	2924	0.00
27	Eg	2980	2924	0.00
28	Eg	1460	1432	0.00
28	Eg	1460	1432	0.00
29	Eg	1417	1391	0.00
29	Eg	1417	1391	0.00
30	Eg	1333	1308	0.00
30	Eg	1333	1308	0.00
31	Eg	1251	1228	0.00
31	Eg	1251	1228	0.00
32	Eg	1011	992	0.00
32	Eg	1011	992	0.00
33	Eg	913	896	0.00
33	Eg	913	896	0.00
34	Eg	453	444	0.00
34	Eg	453	444	0.00
35	Eg	385	378	0.00
35	Eg	385	378	0.00
36	Eg	216	212	0.00
36	Eg	216	212	0.00
37	Eu	3076	3019	64.79
37	Eu	3076	3019	64.78
38	Eu	3060	3003	3.94
38	Eu	3060	3003	3.94
39	Eu	2981	2925	41.08
39	Eu	2981	2925	41.06
40	Eu	1437	1410	14.97
40	Eu	1437	1410	14.98
41	Eu	1412	1386	0.54
41	Eu	1412	1386	0.54
42	Eu	1337	1312	31.96
42	Eu	1337	1312	31.96
43	Eu	1196	1174	1.98
43	Eu	1196	1174	1.98
44	Eu	969	951	0.37
44	Eu	969	951	0.37
45	Eu	923	906	3.62
45	Eu	923	906	3.61
46	Eu	372	365	0.07
46	Eu	372	365	0.07
47	Eu	311	305	0.03
47	Eu	311	305	0.03
48	Eu	223	219	0.02
48	Eu	223	219	0.02

Unscaled Zero Point Vibrational Energy (zpe) 52072.8 cm^-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 51099.0 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 LSDA/6-31G**

A	B	C
0.07882	0.05661	0.05661

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.781
C2	0.000	0.000	-0.781
C3	0.000	1.419	1.332
C4	-1.228	-0.709	1.332
C5	1.228	-0.709	1.332
C6	0.000	-1.419	-1.332
C7	-1.228	0.709	-1.332
C8	1.228	0.709	-1.332
H9	0.000	1.389	2.436
H10	-0.893	1.986	1.020
H11	0.893	1.986	1.020
H12	-1.203	-0.694	2.436
H13	-1.273	-1.767	1.020
H14	-2.166	-0.219	1.020
H15	1.203	-0.694	2.436
H16	2.166	-0.219	1.020
H17	1.273	-1.767	1.020
H18	0.000	-1.389	-2.436
H19	-0.893	-1.986	-1.020
H20	0.893	-1.986	-1.020
H21	-1.203	0.694	-2.436
H22	-1.273	1.767	-1.020
H23	-2.166	0.219	-1.020
H24	1.203	0.694	-2.436
H25	2.166	0.219	-1.020
H26	1.273	1.767	-1.020

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		1.5630	1.5215	1.5215	1.5215	2.5453	2.5453	2.5453	2.1598	2.1905	2.1905	2.1598	2.1905	2.1905	2.1598	2.1905	2.1905	3.5041	2.8262	2.8262	3.5041	2.8262	2.8262	3.5041	2.8262	2.8262
C2	1.5630		2.5453	2.5453	2.5453	1.5215	1.5215	1.5215	3.5041	2.8262	2.8262	3.5041	2.8262	2.8262	3.5041	2.8262	2.8262	2.1598	2.1905	2.1905	2.1598	2.1905	2.1905	2.1598	2.1905	2.1905
C3	1.5215	2.5453		2.4569	2.4569	3.8915	3.0179	3.0179	1.1042	1.1032	1.1032	2.6700	3.4442	2.7336	2.6700	2.7336	3.4442	4.6984	4.2331	4.2331	4.0206	2.6970	3.4152	4.0206	3.4152	2.6970
C4	1.5215	2.5453	2.4569		2.4569	3.0179	3.0179	3.8915	2.6700	2.7336	3.4442	1.1042	1.1032	1.1032	2.6700	3.4442	2.7336	4.0206	2.6970	3.4152	4.0206	3.4152	2.6970	4.6984	4.2331	4.2331
C5	1.5215	2.5453	2.4569	2.4569		3.0179	3.8915	3.0179	2.6700	3.4442	2.7336	2.6700	2.7336	3.4442	1.1042	1.1032	1.1032	4.0206	3.4152	2.6970	4.6984	4.2331	4.2331	4.0206	2.6970	3.4152
C6	2.5453	1.5215	3.8915	3.0179	3.0179		2.4569	2.4569	4.6984	4.2331	4.2331	4.0206	2.6970	3.4152	4.0206	3.4152	2.6970	1.1042	1.1032	1.1032	2.6700	3.4442	2.7336	2.6700	2.7336	3.4442
C7	2.5453	1.5215	3.0179	3.0179	3.8915	2.4569		2.4569	4.0206	2.6970	3.4152	4.0206	3.4152	2.6970	4.6984	4.2331	4.2331	2.6700	2.7336	3.4442	1.1042	1.1032	1.1032	2.6700	3.4442	2.7336
C8	2.5453	1.5215	3.0179	3.8915	3.0179	2.4569	2.4569		4.0206	3.4152	2.6970	4.6984	4.2331	4.2331	4.0206	2.6970	3.4152	2.6700	3.4442	2.7336	2.6700	2.7336	3.4442	1.1042	1.1032	1.1032
H9	2.1598	3.5041	1.1042	2.6700	2.6700	4.6984	4.0206	4.0206		1.7772	1.7772	2.4053	3.6851	3.0467	2.4053	3.0467	3.6851	5.6075	4.9120	4.9120	5.0654	3.7022	4.2431	5.0654	4.2431	3.7022
H10	2.1905	2.8262	1.1032	2.7336	3.4442	4.2331	2.6970	3.4152	1.7772		1.7867	3.0467	3.7715	2.5461	3.6851	3.7715	4.3328	4.9120	4.4650	4.8092	3.7022	2.0869	2.9840	4.2431	4.0799	2.9840
H11	2.1905	2.8262	1.1032	3.4442	2.7336	4.2331	3.4152	2.6970	1.7772	1.7867		3.6851	4.3328	3.7715	3.0467	2.5461	3.7715	4.9120	4.8092	4.4650	4.2431	2.9840	4.0799	3.7022	2.9840	2.0869
H12	2.1598	3.5041	2.6700	1.1042	2.6700	4.0206	4.0206	4.6984	2.4053	3.0467	3.6851		1.7772	1.7772	2.4053	3.6851	3.0467	5.0654	3.7022	4.2431	5.0654	4.2431	3.7022	5.6075	4.9120	4.9120
H13	2.1905	2.8262	3.4442	1.1032	2.7336	2.6970	3.4152	4.2331	3.6851	3.7715	4.3328	1.7772		1.7867	3.0467	3.7715	2.5461	3.7022	2.0869	2.9840	4.2431	4.0799	2.9840	4.9120	4.4650	4.8092
H14	2.1905	2.8262	2.7336	1.1032	3.4442	3.4152	2.6970	4.2331	3.0467	2.5461	3.7715	1.7772	1.7867		3.6851	4.3328	3.7715	4.2431	2.9840	4.0799	3.7022	2.9840	2.0869	4.9120	4.8092	4.4650
H15	2.1598	3.5041	2.6700	2.6700	1.1042	4.0206	4.6984	4.0206	2.4053	3.6851	3.0467	2.4053	3.0467	3.6851		1.7772	1.7772	5.0654	4.2431	3.7022	5.6075	4.9120	4.9120	5.0654	3.7022	4.2431
H16	2.1905	2.8262	2.7336	3.4442	1.1032	3.4152	4.2331	2.6970	3.0467	3.7715	2.5461	3.6851	3.7715	4.3328	1.7772		1.7867	4.2431	4.0799	2.9840	4.9120	4.4650	4.8092	3.7022	2.0869	2.9840
H17	2.1905	2.8262	3.4442	2.7336	1.1032	2.6970	4.2331	3.4152	3.6851	4.3328	3.7715	3.0467	2.5461	3.7715	1.7772	1.7867		3.7022	2.9840	2.0869	4.9120	4.8092	4.4650	4.2431	2.9840	4.0799
H18	3.5041	2.1598	4.6984	4.0206	4.0206	1.1042	2.6700	2.6700	5.6075	4.9120	4.9120	5.0654	3.7022	4.2431	5.0654	4.2431	3.7022		1.7772	1.7772	2.4053	3.6851	3.0467	2.4053	3.0467	3.6851
H19	2.8262	2.1905	4.2331	2.6970	3.4152	1.1032	2.7336	3.4442	4.9120	4.4650	4.8092	3.7022	2.0869	2.9840	4.2431	4.0799	2.9840	1.7772		1.7867	3.0467	3.7715	2.5461	3.6851	3.7715	4.3328
H20	2.8262	2.1905	4.2331	3.4152	2.6970	1.1032	3.4442	2.7336	4.9120	4.8092	4.4650	4.2431	2.9840	4.0799	3.7022	2.9840	2.0869	1.7772	1.7867		3.6851	4.3328	3.7715	3.0467	2.5461	3.7715
H21	3.5041	2.1598	4.0206	4.0206	4.6984	2.6700	1.1042	2.6700	5.0654	3.7022	4.2431	5.0654	4.2431	3.7022	5.6075	4.9120	4.9120	2.4053	3.0467	3.6851		1.7772	1.7772	2.4053	3.6851	3.0467
H22	2.8262	2.1905	2.6970	3.4152	4.2331	3.4442	1.1032	2.7336	3.7022	2.0869	2.9840	4.2431	4.0799	2.9840	4.9120	4.4650	4.8092	3.6851	3.7715	4.3328	1.7772		1.7867	3.0467	3.7715	2.5461
H23	2.8262	2.1905	3.4152	2.6970	4.2331	2.7336	1.1032	3.4442	4.2431	2.9840	4.0799	3.7022	2.9840	2.0869	4.9120	4.8092	4.4650	3.0467	2.5461	3.7715	1.7772	1.7867		3.6851	4.3328	3.7715
H24	3.5041	2.1598	4.0206	4.6984	4.0206	2.6700	2.6700	1.1042	5.0654	4.2431	3.7022	5.6075	4.9120	4.9120	5.0654	3.7022	4.2431	2.4053	3.6851	3.0467	2.4053	3.0467	3.6851		1.7772	1.7772
H25	2.8262	2.1905	3.4152	4.2331	2.6970	2.7336	3.4442	1.1032	4.2431	4.0799	2.9840	4.9120	4.4650	4.8092	3.7022	2.0869	2.9840	3.0467	3.7715	2.5461	3.6851	3.7715	4.3328	1.7772		1.7867
H26	2.8262	2.1905	2.6970	4.2331	3.4152	3.4442	2.7336	1.1032	3.7022	2.9840	2.0869	4.9120	4.8092	4.4650	4.2431	2.9840	4.0799	3.6851	4.3328	3.7715	3.0467	2.5461	3.7715	1.7772	1.7867

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.205		C1	C2	C7	111.205
C1	C2	C8	111.205		C1	C3	H9	109.659
C1	C3	H10	112.160		C1	C3	H11	112.160
C1	C4	H12	109.659		C1	C4	H13	112.160
C1	C4	H14	112.160		C1	C5	H15	109.659
C1	C5	H16	112.160		C1	C5	H17	112.160
C2	C1	C3	111.205		C2	C1	C4	111.205
C2	C1	C5	111.205		C2	C6	H18	109.659
C2	C6	H19	112.160		C2	C6	H20	112.160
C2	C7	H21	109.659		C2	C7	H22	112.160
C2	C7	H23	112.160		C2	C8	H24	109.659
C2	C8	H25	112.160		C2	C8	H26	112.160
C3	C1	C4	107.683		C3	C1	C5	107.683
C4	C1	C5	107.683		C6	C2	C7	107.683
C6	C2	C8	107.683		C7	C2	C8	107.683
H9	C3	H10	107.237		H9	C3	H11	107.237
H10	C3	H11	108.150		H12	C4	H13	107.237
H12	C4	H14	107.237		H13	C4	H14	108.150
H15	C5	H16	107.237		H15	C5	H17	107.237
H16	C5	H17	108.150		H18	C6	H19	107.237
H18	C6	H20	107.237		H19	C6	H20	108.150
H21	C7	H22	107.237		H21	C7	H23	107.237
H22	C7	H23	108.150		H24	C8	H25	107.237
H24	C8	H26	107.237		H25	C8	H26	108.150

Electronic energy levels

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

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.078
2	C	0.078
3	C	-0.407
4	C	-0.407
5	C	-0.407
6	C	-0.407
7	C	-0.407
8	C	-0.407
9	H	0.125
10	H	0.128
11	H	0.128
12	H	0.125
13	H	0.128
14	H	0.128
15	H	0.125
16	H	0.128
17	H	0.128
18	H	0.125
19	H	0.128
20	H	0.128
21	H	0.125
22	H	0.128
23	H	0.128
24	H	0.125
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 -55.142 0.000 0.000 y 0.000 -55.142 0.000 z 0.000 0.000 -54.586

Traceless   x y z x -0.278 0.000 0.000 y 0.000 -0.278 0.000 z 0.000 0.000 0.556

Polar 3z2-r2 1.112 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	12.603	0.000	0.000
y	0.000	12.603	-0.000
z	0.000	-0.000	13.982

<r²> (average value of r²) Ų

<r2>	294.500
(<r2>)1/2	17.161