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

Energy calculated at B2PLYP/TZVP

	hartrees
Energy at 0K	-315.428743
Energy at 298.15K
HF Energy	-315.018560
Nuclear repulsion energy	437.444666

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 B2PLYP/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	3128	2986	0.00
2	A1g	3070	2930	0.00
3	A1g	1541	1470	0.00
4	A1g	1458	1391	0.00
5	A1g	1292	1233	0.00
6	A1g	892	851	0.00
7	A1g	649	620	0.00
8	A1g	387	370	0.00
9	A1u	3147	3003	0.00
10	A1u	1519	1450	0.00
11	A1u	971	927	0.00
12	A1u	274	261	0.00
13	A1u	99i	95i	0.00
14	A2g	3131	2988	0.00
15	A2g	1487	1419	0.00
16	A2g	959	915	0.00
17	A2g	129	124	0.00
18	A2u	3124	2982	150.77
19	A2u	3060	2920	55.70
20	A2u	1541	1470	26.40
21	A2u	1436	1370	28.43
22	A2u	1221	1166	22.47
23	A2u	807	770	2.20
24	A2u	488	465	0.00
25	Eg	3147	3003	0.00
25	Eg	3147	3003	0.00
26	Eg	3116	2974	0.00
26	Eg	3116	2974	0.00
27	Eg	3055	2916	0.00
27	Eg	3055	2916	0.00
28	Eg	1539	1469	0.00
28	Eg	1539	1469	0.00
29	Eg	1506	1438	0.00
29	Eg	1506	1438	0.00
30	Eg	1410	1346	0.00
30	Eg	1410	1346	0.00
31	Eg	1283	1225	0.00
31	Eg	1283	1225	0.00
32	Eg	1075	1026	0.00
32	Eg	1075	1026	0.00
33	Eg	938	896	0.00
33	Eg	938	896	0.00
34	Eg	472	451	0.00
34	Eg	472	451	0.00
35	Eg	391	373	0.00
35	Eg	391	373	0.00
36	Eg	234	223	0.00
36	Eg	234	223	0.00
37	Eu	3142	2999	110.33
37	Eu	3142	2999	110.32
38	Eu	3119	2977	3.10
38	Eu	3119	2977	3.12
39	Eu	3058	2918	41.99
39	Eu	3058	2918	41.93
40	Eu	1522	1452	11.55
40	Eu	1522	1452	11.55
41	Eu	1503	1435	0.93
41	Eu	1503	1435	0.92
42	Eu	1419	1354	14.32
42	Eu	1419	1354	14.32
43	Eu	1219	1163	5.18
43	Eu	1219	1163	5.17
44	Eu	1025	979	0.45
44	Eu	1025	979	0.45
45	Eu	946	902	0.43
45	Eu	946	902	0.43
46	Eu	390	372	0.00
46	Eu	390	372	0.00
47	Eu	308	294	0.01
47	Eu	308	294	0.01
48	Eu	245	233	0.03
48	Eu	245	233	0.03

Unscaled Zero Point Vibrational Energy (zpe) 53865.5 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 51409.2 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 B2PLYP/TZVP

A	B	C
0.07776	0.05525	0.05525

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

Geometric Data calculated at B2PLYP/TZVP

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
C3	0.000	1.432	1.355
C4	-1.240	-0.716	1.355
C5	1.240	-0.716	1.355
C6	0.000	-1.432	-1.355
C7	-1.240	0.716	-1.355
C8	1.240	0.716	-1.355
H9	0.000	1.392	2.446
H10	-0.883	1.994	1.052
H11	0.883	1.994	1.052
H12	-1.205	-0.696	2.446
H13	-1.285	-1.762	1.052
H14	-2.168	-0.232	1.052
H15	1.205	-0.696	2.446
H16	2.168	-0.232	1.052
H17	1.285	-1.762	1.052
H18	0.000	-1.392	-2.446
H19	-0.883	-1.994	-1.052
H20	0.883	-1.994	-1.052
H21	-1.205	0.696	-2.446
H22	-1.285	1.762	-1.052
H23	-2.168	0.232	-1.052
H24	1.205	0.696	-2.446
H25	2.168	0.232	-1.052
H26	1.285	1.762	-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		1.5805	1.5390	1.5390	1.5390	2.5791	2.5791	2.5791	2.1630	2.1961	2.1961	2.1630	2.1961	2.1961	2.1630	2.1961	2.1961	3.5229	2.8544	2.8544	3.5229	2.8544	2.8544	3.5229	2.8544	2.8544
C2	1.5805		2.5791	2.5791	2.5791	1.5390	1.5390	1.5390	3.5229	2.8544	2.8544	3.5229	2.8544	2.8544	3.5229	2.8544	2.8544	2.1630	2.1961	2.1961	2.1630	2.1961	2.1961	2.1630	2.1961	2.1961
C3	1.5390	2.5791		2.4797	2.4797	3.9424	3.0649	3.0649	1.0918	1.0898	1.0898	2.6776	3.4554	2.7494	2.6776	2.7494	3.4554	4.7349	4.2784	4.2784	4.0549	2.7483	3.4545	4.0549	3.4545	2.7483
C4	1.5390	2.5791	2.4797		2.4797	3.0649	3.0649	3.9424	2.6776	2.7494	3.4554	1.0918	1.0898	1.0898	2.6776	3.4554	2.7494	4.0549	2.7483	3.4545	4.0549	3.4545	2.7483	4.7349	4.2784	4.2784
C5	1.5390	2.5791	2.4797	2.4797		3.0649	3.9424	3.0649	2.6776	3.4554	2.7494	2.6776	2.7494	3.4554	1.0918	1.0898	1.0898	4.0549	3.4545	2.7483	4.7349	4.2784	4.2784	4.0549	2.7483	3.4545
C6	2.5791	1.5390	3.9424	3.0649	3.0649		2.4797	2.4797	4.7349	4.2784	4.2784	4.0549	2.7483	3.4545	4.0549	3.4545	2.7483	1.0918	1.0898	1.0898	2.6776	3.4554	2.7494	2.6776	2.7494	3.4554
C7	2.5791	1.5390	3.0649	3.0649	3.9424	2.4797		2.4797	4.0549	2.7483	3.4545	4.0549	3.4545	2.7483	4.7349	4.2784	4.2784	2.6776	2.7494	3.4554	1.0918	1.0898	1.0898	2.6776	3.4554	2.7494
C8	2.5791	1.5390	3.0649	3.9424	3.0649	2.4797	2.4797		4.0549	3.4545	2.7483	4.7349	4.2784	4.2784	4.0549	2.7483	3.4545	2.6776	3.4554	2.7494	2.6776	2.7494	3.4554	1.0918	1.0898	1.0898
H9	2.1630	3.5229	1.0918	2.6776	2.6776	4.7349	4.0549	4.0549		1.7567	1.7567	2.4105	3.6794	3.0463	2.4105	3.0463	3.6794	5.6286	4.9473	4.9473	5.0863	3.7449	4.2758	5.0863	4.2758	3.7449
H10	2.1961	2.8544	1.0898	2.7494	3.4554	4.2784	2.7483	3.4545	1.7567		1.7665	3.0463	3.7766	2.5696	3.6794	3.7766	4.3361	4.9473	4.5081	4.8418	3.7449	2.1544	3.0299	4.2758	4.1037	3.0299
H11	2.1961	2.8544	1.0898	3.4554	2.7494	4.2784	3.4545	2.7483	1.7567	1.7665		3.6794	4.3361	3.7766	3.0463	2.5696	3.7766	4.9473	4.8418	4.5081	4.2758	3.0299	4.1037	3.7449	3.0299	2.1544
H12	2.1630	3.5229	2.6776	1.0918	2.6776	4.0549	4.0549	4.7349	2.4105	3.0463	3.6794		1.7567	1.7567	2.4105	3.6794	3.0463	5.0863	3.7449	4.2758	5.0863	4.2758	3.7449	5.6286	4.9473	4.9473
H13	2.1961	2.8544	3.4554	1.0898	2.7494	2.7483	3.4545	4.2784	3.6794	3.7766	4.3361	1.7567		1.7665	3.0463	3.7766	2.5696	3.7449	2.1544	3.0299	4.2758	4.1037	3.0299	4.9473	4.5081	4.8418
H14	2.1961	2.8544	2.7494	1.0898	3.4554	3.4545	2.7483	4.2784	3.0463	2.5696	3.7766	1.7567	1.7665		3.6794	4.3361	3.7766	4.2758	3.0299	4.1037	3.7449	3.0299	2.1544	4.9473	4.8418	4.5081
H15	2.1630	3.5229	2.6776	2.6776	1.0918	4.0549	4.7349	4.0549	2.4105	3.6794	3.0463	2.4105	3.0463	3.6794		1.7567	1.7567	5.0863	4.2758	3.7449	5.6286	4.9473	4.9473	5.0863	3.7449	4.2758
H16	2.1961	2.8544	2.7494	3.4554	1.0898	3.4545	4.2784	2.7483	3.0463	3.7766	2.5696	3.6794	3.7766	4.3361	1.7567		1.7665	4.2758	4.1037	3.0299	4.9473	4.5081	4.8418	3.7449	2.1544	3.0299
H17	2.1961	2.8544	3.4554	2.7494	1.0898	2.7483	4.2784	3.4545	3.6794	4.3361	3.7766	3.0463	2.5696	3.7766	1.7567	1.7665		3.7449	3.0299	2.1544	4.9473	4.8418	4.5081	4.2758	3.0299	4.1037
H18	3.5229	2.1630	4.7349	4.0549	4.0549	1.0918	2.6776	2.6776	5.6286	4.9473	4.9473	5.0863	3.7449	4.2758	5.0863	4.2758	3.7449		1.7567	1.7567	2.4105	3.6794	3.0463	2.4105	3.0463	3.6794
H19	2.8544	2.1961	4.2784	2.7483	3.4545	1.0898	2.7494	3.4554	4.9473	4.5081	4.8418	3.7449	2.1544	3.0299	4.2758	4.1037	3.0299	1.7567		1.7665	3.0463	3.7766	2.5696	3.6794	3.7766	4.3361
H20	2.8544	2.1961	4.2784	3.4545	2.7483	1.0898	3.4554	2.7494	4.9473	4.8418	4.5081	4.2758	3.0299	4.1037	3.7449	3.0299	2.1544	1.7567	1.7665		3.6794	4.3361	3.7766	3.0463	2.5696	3.7766
H21	3.5229	2.1630	4.0549	4.0549	4.7349	2.6776	1.0918	2.6776	5.0863	3.7449	4.2758	5.0863	4.2758	3.7449	5.6286	4.9473	4.9473	2.4105	3.0463	3.6794		1.7567	1.7567	2.4105	3.6794	3.0463
H22	2.8544	2.1961	2.7483	3.4545	4.2784	3.4554	1.0898	2.7494	3.7449	2.1544	3.0299	4.2758	4.1037	3.0299	4.9473	4.5081	4.8418	3.6794	3.7766	4.3361	1.7567		1.7665	3.0463	3.7766	2.5696
H23	2.8544	2.1961	3.4545	2.7483	4.2784	2.7494	1.0898	3.4554	4.2758	3.0299	4.1037	3.7449	3.0299	2.1544	4.9473	4.8418	4.5081	3.0463	2.5696	3.7766	1.7567	1.7665		3.6794	4.3361	3.7766
H24	3.5229	2.1630	4.0549	4.7349	4.0549	2.6776	2.6776	1.0918	5.0863	4.2758	3.7449	5.6286	4.9473	4.9473	5.0863	3.7449	4.2758	2.4105	3.6794	3.0463	2.4105	3.0463	3.6794		1.7567	1.7567
H25	2.8544	2.1961	3.4545	4.2784	2.7483	2.7494	3.4554	1.0898	4.2758	4.1037	3.0299	4.9473	4.5081	4.8418	3.7449	2.1544	3.0299	3.0463	3.7766	2.5696	3.6794	3.7766	4.3361	1.7567		1.7665
H26	2.8544	2.1961	2.7483	4.2784	3.4545	3.4554	2.7494	1.0898	3.7449	3.0299	2.1544	4.9473	4.8418	4.5081	4.2758	3.0299	4.1037	3.6794	4.3361	3.7766	3.0463	2.5696	3.7766	1.7567	1.7665

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.529		C1	C2	C7	111.529
C1	C2	C8	111.529		C1	C3	H9	109.433
C1	C3	H10	112.182		C1	C3	H11	112.182
C1	C4	H12	109.433		C1	C4	H13	112.182
C1	C4	H14	112.182		C1	C5	H15	109.433
C1	C5	H16	112.182		C1	C5	H17	112.182
C2	C1	C3	111.529		C2	C1	C4	111.529
C2	C1	C5	111.529		C2	C6	H18	109.433
C2	C6	H19	112.182		C2	C6	H20	112.182
C2	C7	H21	109.433		C2	C7	H22	112.182
C2	C7	H23	112.182		C2	C8	H24	109.433
C2	C8	H25	112.182		C2	C8	H26	112.182
C3	C1	C4	107.338		C3	C1	C5	107.338
C4	C1	C5	107.338		C6	C2	C7	107.338
C6	C2	C8	107.338		C7	C2	C8	107.338
H9	C3	H10	107.263		H9	C3	H11	107.263
H10	C3	H11	108.282		H12	C4	H13	107.263
H12	C4	H14	107.263		H13	C4	H14	108.282
H15	C5	H16	107.263		H15	C5	H17	107.263
H16	C5	H17	108.282		H18	C6	H19	107.263
H18	C6	H20	107.263		H19	C6	H20	108.282
H21	C7	H22	107.263		H21	C7	H23	107.263
H22	C7	H23	108.282		H24	C8	H25	107.263
H24	C8	H26	107.263		H25	C8	H26	108.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/TZVP Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.137
2	C	0.137
3	C	-0.403
4	C	-0.403
5	C	-0.403
6	C	-0.403
7	C	-0.403
8	C	-0.403
9	H	0.118
10	H	0.120
11	H	0.120
12	H	0.118
13	H	0.120
14	H	0.120
15	H	0.118
16	H	0.120
17	H	0.120
18	H	0.118
19	H	0.120
20	H	0.120
21	H	0.118
22	H	0.120
23	H	0.120
24	H	0.118
25	H	0.120
26	H	0.120

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 -56.800 0.000 0.000 y 0.000 -56.800 0.000 z 0.000 0.000 -56.504

Traceless   x y z x -0.148 0.000 0.000 y 0.000 -0.148 0.000 z 0.000 0.000 0.296

Polar 3z2-r2 0.592 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	13.728	0.000	0.000
y	0.000	13.729	0.000
z	0.000	0.000	14.756

<r²> (average value of r²) Ų

<r2>	300.642
(<r2>)1/2	17.339