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

Energy calculated at M06-2X/6-31G*

	hartrees
Energy at 0K	-315.529647
Energy at 298.15K
HF Energy	-315.529647
Nuclear repulsion energy	437.521978

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 M06-2X/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	3154	2987	0.00
2	A1g	3091	2927	0.00
3	A1g	1553	1470	0.00
4	A1g	1472	1394	0.00
5	A1g	1314	1245	0.00
6	A1g	663	628	0.00
7	A1g	412	390	0.00
8	A1u	3178	3010	0.00
9	A1u	1544	1462	0.00
10	A1u	973	921	0.01
11	A1u	311	295	0.00
12	A1u	127i	121i	0.00
13	A2g	3160	2992	0.00
14	A2g	1501	1421	0.00
15	A2g	110	105	0.00
16	A2u	3150	2983	123.64
17	A2u	3081	2918	45.58
18	A2u	1549	1467	24.96
19	A2u	1446	1370	23.78
20	A2u	1223	1159	23.28
21	A2u	820	777	3.30
22	A2u	493	467	0.00
23	Eg	3177	3008	0.00
24	Eg	3177	3008	0.00
25	Eg	3143	2976	0.00
25	Eg	3143	2976	0.00
26	Eg	3077	2914	0.00
26	Eg	3077	2914	0.00
27	Eg	1564	1482	0.00
27	Eg	1564	1481	0.00
28	Eg	1515	1435	0.00
28	Eg	1515	1435	0.00
29	Eg	1422	1347	0.00
29	Eg	1422	1347	0.00
30	Eg	1296	1228	0.00
30	Eg	1296	1227	0.00
31	Eg	1078	1021	0.00
31	Eg	1078	1021	0.00
32	Eg	473	448	0.00
32	Eg	473	448	0.00
33	Eg	222	210	0.00
33	Eg	221	210	0.00
34	Eu	3170	3002	91.79
34	Eu	3170	3002	92.10
35	Eu	3145	2979	2.95
35	Eu	3145	2979	2.89
36	Eu	3080	2917	32.33
36	Eu	3080	2917	32.67
37	Eu	1541	1459	11.05
37	Eu	1541	1459	11.02
38	Eu	1513	1433	0.50
38	Eu	1513	1433	0.49
39	Eu	1433	1357	12.67
39	Eu	1433	1357	12.93
40	Eu	1233	1168	3.64
40	Eu	1233	1168	3.70
41	Eu	1029	974	0.16
41	Eu	1029	974	0.18
42	Eu	959	908	1.27
42	Eu	959	908	1.31
43	Eu	954	904	0.00
43	Eu	949	899	0.00
44	Eu	949	898	0.00
44	Eu	919	870	0.00
45	Eu	420	398	0.00
45	Eu	420	398	0.00
46	Eu	402	381	0.05
46	Eu	402	380	0.05
47	Eu	327	310	0.01
47	Eu	327	310	0.00
48	Eu	234	222	0.02
48	Eu	234	222	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54373.7 cm^-1
Scaled (by 0.947) Zero Point Vibrational Energy (zpe) 51491.9 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 M06-2X/6-31G*

A	B	C
0.07781	0.05537	0.05537

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

Geometric Data calculated at M06-2X/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
C3	0.000	1.431	1.353
C4	-1.239	-0.715	1.353
C5	1.239	-0.715	1.353
C6	0.000	-1.431	-1.353
C7	-1.239	0.715	-1.353
C8	1.239	0.715	-1.353
H9	0.000	1.390	2.448
H10	-0.887	1.994	1.049
H11	0.887	1.994	1.049
H12	-1.204	-0.695	2.448
H13	-1.284	-1.766	1.049
H14	-2.171	-0.229	1.049
H15	1.204	-0.695	2.448
H16	2.171	-0.229	1.049
H17	1.284	-1.766	1.049
H18	0.000	-1.390	-2.448
H19	-0.887	-1.994	-1.049
H20	0.887	-1.994	-1.049
H21	-1.204	0.695	-2.448
H22	-1.284	1.766	-1.049
H23	-2.171	0.229	-1.049
H24	1.204	0.695	-2.448
H25	2.171	0.229	-1.049
H26	1.284	1.766	-1.049

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		1.5758	1.5379	1.5379	1.5379	2.5745	2.5745	2.5745	2.1648	2.1985	2.1985	2.1648	2.1985	2.1985	2.1648	2.1985	2.1985	3.5213	2.8531	2.8531	3.5213	2.8531	2.8531	3.5213	2.8531	2.8531
C2	1.5758		2.5745	2.5745	2.5745	1.5379	1.5379	1.5379	3.5213	2.8531	2.8531	3.5213	2.8531	2.8531	3.5213	2.8531	2.8531	2.1648	2.1985	2.1985	2.1648	2.1985	2.1985	2.1648	2.1985	2.1985
C3	1.5379	2.5745		2.4778	2.4778	3.9374	3.0601	3.0601	1.0957	1.0941	1.0941	2.6768	3.4576	2.7493	2.6768	2.7493	3.4576	4.7324	4.2762	4.2762	4.0535	2.7438	3.4533	4.0535	3.4533	2.7438
C4	1.5379	2.5745	2.4778		2.4778	3.0601	3.0601	3.9374	2.6768	2.7493	3.4576	1.0957	1.0941	1.0941	2.6768	3.4576	2.7493	4.0535	2.7438	3.4533	4.0535	3.4533	2.7438	4.7324	4.2762	4.2762
C5	1.5379	2.5745	2.4778	2.4778		3.0601	3.9374	3.0601	2.6768	3.4576	2.7493	2.6768	2.7493	3.4576	1.0957	1.0941	1.0941	4.0535	3.4533	2.7438	4.7324	4.2762	4.2762	4.0535	2.7438	3.4533
C6	2.5745	1.5379	3.9374	3.0601	3.0601		2.4778	2.4778	4.7324	4.2762	4.2762	4.0535	2.7438	3.4533	4.0535	3.4533	2.7438	1.0957	1.0941	1.0941	2.6768	3.4576	2.7493	2.6768	2.7493	3.4576
C7	2.5745	1.5379	3.0601	3.0601	3.9374	2.4778		2.4778	4.0535	2.7438	3.4533	4.0535	3.4533	2.7438	4.7324	4.2762	4.2762	2.6768	2.7493	3.4576	1.0957	1.0941	1.0941	2.6768	3.4576	2.7493
C8	2.5745	1.5379	3.0601	3.9374	3.0601	2.4778	2.4778		4.0535	3.4533	2.7438	4.7324	4.2762	4.2762	4.0535	2.7438	3.4533	2.6768	3.4576	2.7493	2.6768	2.7493	3.4576	1.0957	1.0941	1.0941
H9	2.1648	3.5213	1.0957	2.6768	2.6768	4.7324	4.0535	4.0535		1.7629	1.7629	2.4074	3.6824	3.0477	2.4074	3.0477	3.6824	5.6293	4.9465	4.9465	5.0886	3.7438	4.2764	5.0886	4.2764	3.7438
H10	2.1985	2.8531	1.0941	2.7493	3.4576	4.2762	2.7438	3.4533	1.7629		1.7744	3.0477	3.7809	2.5673	3.6824	3.7809	4.3417	4.9465	4.5072	4.8439	3.7438	2.1478	3.0279	4.2764	4.1076	3.0279
H11	2.1985	2.8531	1.0941	3.4576	2.7493	4.2762	3.4533	2.7438	1.7629	1.7744		3.6824	4.3417	3.7809	3.0477	2.5673	3.7809	4.9465	4.8439	4.5072	4.2764	3.0279	4.1076	3.7438	3.0279	2.1478
H12	2.1648	3.5213	2.6768	1.0957	2.6768	4.0535	4.0535	4.7324	2.4074	3.0477	3.6824		1.7629	1.7629	2.4074	3.6824	3.0477	5.0886	3.7438	4.2764	5.0886	4.2764	3.7438	5.6293	4.9465	4.9465
H13	2.1985	2.8531	3.4576	1.0941	2.7493	2.7438	3.4533	4.2762	3.6824	3.7809	4.3417	1.7629		1.7744	3.0477	3.7809	2.5673	3.7438	2.1478	3.0279	4.2764	4.1076	3.0279	4.9465	4.5072	4.8439
H14	2.1985	2.8531	2.7493	1.0941	3.4576	3.4533	2.7438	4.2762	3.0477	2.5673	3.7809	1.7629	1.7744		3.6824	4.3417	3.7809	4.2764	3.0279	4.1076	3.7438	3.0279	2.1478	4.9465	4.8439	4.5072
H15	2.1648	3.5213	2.6768	2.6768	1.0957	4.0535	4.7324	4.0535	2.4074	3.6824	3.0477	2.4074	3.0477	3.6824		1.7629	1.7629	5.0886	4.2764	3.7438	5.6293	4.9465	4.9465	5.0886	3.7438	4.2764
H16	2.1985	2.8531	2.7493	3.4576	1.0941	3.4533	4.2762	2.7438	3.0477	3.7809	2.5673	3.6824	3.7809	4.3417	1.7629		1.7744	4.2764	4.1076	3.0279	4.9465	4.5072	4.8439	3.7438	2.1478	3.0279
H17	2.1985	2.8531	3.4576	2.7493	1.0941	2.7438	4.2762	3.4533	3.6824	4.3417	3.7809	3.0477	2.5673	3.7809	1.7629	1.7744		3.7438	3.0279	2.1478	4.9465	4.8439	4.5072	4.2764	3.0279	4.1076
H18	3.5213	2.1648	4.7324	4.0535	4.0535	1.0957	2.6768	2.6768	5.6293	4.9465	4.9465	5.0886	3.7438	4.2764	5.0886	4.2764	3.7438		1.7629	1.7629	2.4074	3.6824	3.0477	2.4074	3.0477	3.6824
H19	2.8531	2.1985	4.2762	2.7438	3.4533	1.0941	2.7493	3.4576	4.9465	4.5072	4.8439	3.7438	2.1478	3.0279	4.2764	4.1076	3.0279	1.7629		1.7744	3.0477	3.7809	2.5673	3.6824	3.7809	4.3417
H20	2.8531	2.1985	4.2762	3.4533	2.7438	1.0941	3.4576	2.7493	4.9465	4.8439	4.5072	4.2764	3.0279	4.1076	3.7438	3.0279	2.1478	1.7629	1.7744		3.6824	4.3417	3.7809	3.0477	2.5673	3.7809
H21	3.5213	2.1648	4.0535	4.0535	4.7324	2.6768	1.0957	2.6768	5.0886	3.7438	4.2764	5.0886	4.2764	3.7438	5.6293	4.9465	4.9465	2.4074	3.0477	3.6824		1.7629	1.7629	2.4074	3.6824	3.0477
H22	2.8531	2.1985	2.7438	3.4533	4.2762	3.4576	1.0941	2.7493	3.7438	2.1478	3.0279	4.2764	4.1076	3.0279	4.9465	4.5072	4.8439	3.6824	3.7809	4.3417	1.7629		1.7744	3.0477	3.7809	2.5673
H23	2.8531	2.1985	3.4533	2.7438	4.2762	2.7493	1.0941	3.4576	4.2764	3.0279	4.1076	3.7438	3.0279	2.1478	4.9465	4.8439	4.5072	3.0477	2.5673	3.7809	1.7629	1.7744		3.6824	4.3417	3.7809
H24	3.5213	2.1648	4.0535	4.7324	4.0535	2.6768	2.6768	1.0957	5.0886	4.2764	3.7438	5.6293	4.9465	4.9465	5.0886	3.7438	4.2764	2.4074	3.6824	3.0477	2.4074	3.0477	3.6824		1.7629	1.7629
H25	2.8531	2.1985	3.4533	4.2762	2.7438	2.7493	3.4576	1.0941	4.2764	4.1076	3.0279	4.9465	4.5072	4.8439	3.7438	2.1478	3.0279	3.0477	3.7809	2.5673	3.6824	3.7809	4.3417	1.7629		1.7744
H26	2.8531	2.1985	2.7438	4.2762	3.4533	3.4576	2.7493	1.0941	3.7438	3.0279	2.1478	4.9465	4.8439	4.5072	4.2764	3.0279	4.1076	3.6824	4.3417	3.7809	3.0477	2.5673	3.7809	1.7629	1.7744

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.540		C1	C2	C7	111.540
C1	C2	C8	111.540		C1	C3	H9	109.414
C1	C3	H10	112.187		C1	C3	H11	112.187
C1	C4	H12	109.414		C1	C4	H13	112.187
C1	C4	H14	112.186		C1	C5	H15	109.414
C1	C5	H16	112.186		C1	C5	H17	112.187
C2	C1	C3	111.540		C2	C1	C4	111.540
C2	C1	C5	111.540		C2	C6	H18	109.414
C2	C6	H19	112.187		C2	C6	H20	112.187
C2	C7	H21	109.414		C2	C7	H22	112.187
C2	C7	H23	112.186		C2	C8	H24	109.414
C2	C8	H25	112.186		C2	C8	H26	112.187
C3	C1	C4	107.326		C3	C1	C5	107.326
C4	C1	C5	107.326		C6	C2	C7	107.326
C6	C2	C8	107.326		C7	C2	C8	107.326
H9	C3	H10	107.228		H9	C3	H11	107.228
H10	C3	H11	108.359		H12	C4	H13	107.228
H12	C4	H14	107.228		H13	C4	H14	108.359
H15	C5	H16	107.228		H15	C5	H17	107.228
H16	C5	H17	108.359		H18	C6	H19	107.228
H18	C6	H20	107.228		H19	C6	H20	108.359
H21	C7	H22	107.228		H21	C7	H23	107.228
H22	C7	H23	108.359		H24	C8	H25	107.228
H24	C8	H26	107.228		H25	C8	H26	108.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G* Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.052
2	C	0.052
3	C	-0.480
4	C	-0.480
5	C	-0.480
6	C	-0.480
7	C	-0.480
8	C	-0.480
9	H	0.151
10	H	0.156
11	H	0.156
12	H	0.151
13	H	0.156
14	H	0.156
15	H	0.151
16	H	0.156
17	H	0.156
18	H	0.151
19	H	0.156
20	H	0.156
21	H	0.151
22	H	0.156
23	H	0.156
24	H	0.151
25	H	0.156
26	H	0.156

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 -55.422 0.000 0.000 y 0.000 -55.422 0.000 z 0.000 0.000 -55.028

Traceless   x y z x -0.197 0.000 0.000 y 0.000 -0.197 0.000 z 0.000 0.000 0.393

Polar 3z2-r2 0.787 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	12.028	0.000	0.000
y	0.000	11.995	-0.010
z	0.000	-0.010	13.190

<r²> (average value of r²) Ų

<r2>	299.437
(<r2>)1/2	17.304