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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-315.614308
Energy at 298.15K
HF Energy	-315.614308
Nuclear repulsion energy	436.579042

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 B3PW91/6-31G**

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	3131	3001	0.00
2	A1g	3065	2937	0.00
3	A1g	1528	1465	0.00
4	A1g	1445	1385	0.00
5	A1g	1285	1231	0.00
6	A1g	890	853	0.00
7	A1g	647	620	0.00
8	A1g	385	369	0.00
9	A1u	3148	3017	0.00
10	A1u	1510	1447	0.00
11	A1u	954	914	0.00
12	A1u	283	271	0.00
13	A1u	86i	82i	0.00
14	A2g	3138	3007	0.00
15	A2g	1473	1412	0.00
16	A2g	943	903	0.00
17	A2g	152	146	0.00
18	A2u	3129	2999	143.32
19	A2u	3057	2930	50.55
20	A2u	1528	1464	23.93
21	A2u	1422	1362	28.08
22	A2u	1208	1158	30.92
23	A2u	807	774	4.29
24	A2u	481	461	0.08
25	Eg	3149	3018	0.00
25	Eg	3149	3018	0.00
26	Eg	3122	2992	0.00
26	Eg	3122	2992	0.00
27	Eg	3052	2925	0.00
27	Eg	3052	2925	0.00
28	Eg	1531	1468	0.00
28	Eg	1531	1468	0.00
29	Eg	1493	1431	0.00
29	Eg	1493	1431	0.00
30	Eg	1397	1339	0.00
30	Eg	1397	1339	0.00
31	Eg	1275	1222	0.00
31	Eg	1275	1222	0.00
32	Eg	1060	1015	0.00
32	Eg	1060	1015	0.00
33	Eg	931	892	0.00
33	Eg	931	892	0.00
34	Eg	467	448	0.00
34	Eg	467	448	0.00
35	Eg	388	372	0.00
35	Eg	388	372	0.00
36	Eg	234	224	0.00
36	Eg	234	224	0.00
37	Eu	3146	3015	101.87
37	Eu	3146	3015	101.87
38	Eu	3124	2995	5.06
38	Eu	3124	2995	5.06
39	Eu	3054	2927	48.90
39	Eu	3054	2927	48.91
40	Eu	1511	1448	10.48
40	Eu	1511	1448	10.49
41	Eu	1489	1427	0.45
41	Eu	1489	1427	0.45
42	Eu	1407	1348	14.09
42	Eu	1407	1348	14.09
43	Eu	1213	1163	5.55
43	Eu	1213	1163	5.55
44	Eu	1011	969	0.13
44	Eu	1011	969	0.13
45	Eu	941	902	1.63
45	Eu	941	902	1.63
46	Eu	382	366	0.06
46	Eu	382	366	0.06
47	Eu	305	293	0.00
47	Eu	305	293	0.00
48	Eu	244	233	0.01
48	Eu	244	233	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53685.6 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 51452.2 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 B3PW91/6-31G**

A	B	C
0.07750	0.05506	0.05506

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

Geometric Data calculated at B3PW91/6-31G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.433	1.357
C4	-1.241	-0.717	1.357
C5	1.241	-0.717	1.357
C6	0.000	-1.433	-1.357
C7	-1.241	0.717	-1.357
C8	1.241	0.717	-1.357
H9	0.000	1.398	2.452
H10	-0.886	1.999	1.054
H11	0.886	1.999	1.054
H12	-1.210	-0.699	2.452
H13	-1.289	-1.767	1.054
H14	-2.174	-0.233	1.054
H15	1.210	-0.699	2.452
H16	2.174	-0.233	1.054
H17	1.289	-1.767	1.054
H18	0.000	-1.398	-2.452
H19	-0.886	-1.999	-1.054
H20	0.886	-1.999	-1.054
H21	-1.210	0.699	-2.452
H22	-1.289	1.767	-1.054
H23	-2.174	0.233	-1.054
H24	1.210	0.699	-2.452
H25	2.174	0.233	-1.054
H26	1.289	1.767	-1.054

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		1.5844	1.5404	1.5404	1.5404	2.5831	2.5831	2.5831	2.1700	2.2024	2.2024	2.1700	2.2024	2.2024	2.1700	2.2024	2.2024	3.5326	2.8617	2.8617	3.5326	2.8617	2.8617	3.5326	2.8617	2.8617
C2	1.5844		2.5831	2.5831	2.5831	1.5404	1.5404	1.5404	3.5326	2.8617	2.8617	3.5326	2.8617	2.8617	3.5326	2.8617	2.8617	2.1700	2.2024	2.2024	2.1700	2.2024	2.2024	2.1700	2.2024	2.2024
C3	1.5404	2.5831		2.4822	2.4822	3.9472	3.0690	3.0690	1.0958	1.0941	1.0941	2.6850	3.4628	2.7559	2.6850	2.7559	3.4628	4.7457	4.2869	4.2869	4.0637	2.7538	3.4612	4.0637	3.4612	2.7538
C4	1.5404	2.5831	2.4822		2.4822	3.0690	3.0690	3.9472	2.6850	2.7559	3.4628	1.0958	1.0941	1.0941	2.6850	3.4628	2.7559	4.0637	2.7538	3.4612	4.0637	3.4612	2.7538	4.7457	4.2869	4.2869
C5	1.5404	2.5831	2.4822	2.4822		3.0690	3.9472	3.0690	2.6850	3.4628	2.7559	2.6850	2.7559	3.4628	1.0958	1.0941	1.0941	4.0637	3.4612	2.7538	4.7457	4.2869	4.2869	4.0637	2.7538	3.4612
C6	2.5831	1.5404	3.9472	3.0690	3.0690		2.4822	2.4822	4.7457	4.2869	4.2869	4.0637	2.7538	3.4612	4.0637	3.4612	2.7538	1.0958	1.0941	1.0941	2.6850	3.4628	2.7559	2.6850	2.7559	3.4628
C7	2.5831	1.5404	3.0690	3.0690	3.9472	2.4822		2.4822	4.0637	2.7538	3.4612	4.0637	3.4612	2.7538	4.7457	4.2869	4.2869	2.6850	2.7559	3.4628	1.0958	1.0941	1.0941	2.6850	3.4628	2.7559
C8	2.5831	1.5404	3.0690	3.9472	3.0690	2.4822	2.4822		4.0637	3.4612	2.7538	4.7457	4.2869	4.2869	4.0637	2.7538	3.4612	2.6850	3.4628	2.7559	2.6850	2.7559	3.4628	1.0958	1.0941	1.0941
H9	2.1700	3.5326	1.0958	2.6850	2.6850	4.7457	4.0637	4.0637		1.7613	1.7613	2.4206	3.6917	3.0564	2.4206	3.0564	3.6917	5.6449	4.9613	4.9613	5.0996	3.7534	4.2867	5.0996	4.2867	3.7534
H10	2.2024	2.8617	1.0941	2.7559	3.4628	4.2869	2.7538	3.4612	1.7613		1.7712	3.0564	3.7876	2.5775	3.6917	3.7876	4.3487	4.9613	4.5202	4.8548	3.7534	2.1582	3.0369	4.2867	4.1140	3.0369
H11	2.2024	2.8617	1.0941	3.4628	2.7559	4.2869	3.4612	2.7538	1.7613	1.7712		3.6917	4.3487	3.7876	3.0564	2.5775	3.7876	4.9613	4.8548	4.5202	4.2867	3.0369	4.1140	3.7534	3.0369	2.1582
H12	2.1700	3.5326	2.6850	1.0958	2.6850	4.0637	4.0637	4.7457	2.4206	3.0564	3.6917		1.7613	1.7613	2.4206	3.6917	3.0564	5.0996	3.7534	4.2867	5.0996	4.2867	3.7534	5.6449	4.9613	4.9613
H13	2.2024	2.8617	3.4628	1.0941	2.7559	2.7538	3.4612	4.2869	3.6917	3.7876	4.3487	1.7613		1.7712	3.0564	3.7876	2.5775	3.7534	2.1582	3.0369	4.2867	4.1140	3.0369	4.9613	4.5202	4.8548
H14	2.2024	2.8617	2.7559	1.0941	3.4628	3.4612	2.7538	4.2869	3.0564	2.5775	3.7876	1.7613	1.7712		3.6917	4.3487	3.7876	4.2867	3.0369	4.1140	3.7534	3.0369	2.1582	4.9613	4.8548	4.5202
H15	2.1700	3.5326	2.6850	2.6850	1.0958	4.0637	4.7457	4.0637	2.4206	3.6917	3.0564	2.4206	3.0564	3.6917		1.7613	1.7613	5.0996	4.2867	3.7534	5.6449	4.9613	4.9613	5.0996	3.7534	4.2867
H16	2.2024	2.8617	2.7559	3.4628	1.0941	3.4612	4.2869	2.7538	3.0564	3.7876	2.5775	3.6917	3.7876	4.3487	1.7613		1.7712	4.2867	4.1140	3.0369	4.9613	4.5202	4.8548	3.7534	2.1582	3.0369
H17	2.2024	2.8617	3.4628	2.7559	1.0941	2.7538	4.2869	3.4612	3.6917	4.3487	3.7876	3.0564	2.5775	3.7876	1.7613	1.7712		3.7534	3.0369	2.1582	4.9613	4.8548	4.5202	4.2867	3.0369	4.1140
H18	3.5326	2.1700	4.7457	4.0637	4.0637	1.0958	2.6850	2.6850	5.6449	4.9613	4.9613	5.0996	3.7534	4.2867	5.0996	4.2867	3.7534		1.7613	1.7613	2.4206	3.6917	3.0564	2.4206	3.0564	3.6917
H19	2.8617	2.2024	4.2869	2.7538	3.4612	1.0941	2.7559	3.4628	4.9613	4.5202	4.8548	3.7534	2.1582	3.0369	4.2867	4.1140	3.0369	1.7613		1.7712	3.0564	3.7876	2.5775	3.6917	3.7876	4.3487
H20	2.8617	2.2024	4.2869	3.4612	2.7538	1.0941	3.4628	2.7559	4.9613	4.8548	4.5202	4.2867	3.0369	4.1140	3.7534	3.0369	2.1582	1.7613	1.7712		3.6917	4.3487	3.7876	3.0564	2.5775	3.7876
H21	3.5326	2.1700	4.0637	4.0637	4.7457	2.6850	1.0958	2.6850	5.0996	3.7534	4.2867	5.0996	4.2867	3.7534	5.6449	4.9613	4.9613	2.4206	3.0564	3.6917		1.7613	1.7613	2.4206	3.6917	3.0564
H22	2.8617	2.2024	2.7538	3.4612	4.2869	3.4628	1.0941	2.7559	3.7534	2.1582	3.0369	4.2867	4.1140	3.0369	4.9613	4.5202	4.8548	3.6917	3.7876	4.3487	1.7613		1.7712	3.0564	3.7876	2.5775
H23	2.8617	2.2024	3.4612	2.7538	4.2869	2.7559	1.0941	3.4628	4.2867	3.0369	4.1140	3.7534	3.0369	2.1582	4.9613	4.8548	4.5202	3.0564	2.5775	3.7876	1.7613	1.7712		3.6917	4.3487	3.7876
H24	3.5326	2.1700	4.0637	4.7457	4.0637	2.6850	2.6850	1.0958	5.0996	4.2867	3.7534	5.6449	4.9613	4.9613	5.0996	3.7534	4.2867	2.4206	3.6917	3.0564	2.4206	3.0564	3.6917		1.7613	1.7613
H25	2.8617	2.2024	3.4612	4.2869	2.7538	2.7559	3.4628	1.0941	4.2867	4.1140	3.0369	4.9613	4.5202	4.8548	3.7534	2.1582	3.0369	3.0564	3.7876	2.5775	3.6917	3.7876	4.3487	1.7613		1.7712
H26	2.8617	2.2024	2.7538	4.2869	3.4612	3.4628	2.7559	1.0941	3.7534	3.0369	2.1582	4.9613	4.8548	4.5202	4.2867	3.0369	4.1140	3.6917	4.3487	3.7876	3.0564	2.5775	3.7876	1.7613	1.7712

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.509		C1	C2	C7	111.509
C1	C2	C8	111.509		C1	C3	H9	109.651
C1	C3	H10	112.332		C1	C3	H11	112.332
C1	C4	H12	109.651		C1	C4	H13	112.332
C1	C4	H14	112.332		C1	C5	H15	109.651
C1	C5	H16	112.332		C1	C5	H17	112.332
C2	C1	C3	111.509		C2	C1	C4	111.509
C2	C1	C5	111.509		C2	C6	H18	109.651
C2	C6	H19	112.332		C2	C6	H20	112.332
C2	C7	H21	109.651		C2	C7	H22	112.332
C2	C7	H23	112.332		C2	C8	H24	109.651
C2	C8	H25	112.332		C2	C8	H26	112.332
C3	C1	C4	107.359		C3	C1	C5	107.359
C4	C1	C5	107.359		C6	C2	C7	107.359
C6	C2	C8	107.359		C7	C2	C8	107.359
H9	C3	H10	107.087		H9	C3	H11	107.087
H10	C3	H11	108.083		H12	C4	H13	107.087
H12	C4	H14	107.087		H13	C4	H14	108.083
H15	C5	H16	107.087		H15	C5	H17	107.087
H16	C5	H17	108.083		H18	C6	H19	107.087
H18	C6	H20	107.087		H19	C6	H20	108.083
H21	C7	H22	107.087		H21	C7	H23	107.087
H22	C7	H23	108.083		H24	C8	H25	107.087
H24	C8	H26	107.087		H25	C8	H26	108.083

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.017
2	C	0.017
3	C	-0.369
4	C	-0.369
5	C	-0.369
6	C	-0.369
7	C	-0.369
8	C	-0.369
9	H	0.119
10	H	0.122
11	H	0.122
12	H	0.119
13	H	0.122
14	H	0.122
15	H	0.119
16	H	0.122
17	H	0.122
18	H	0.119
19	H	0.122
20	H	0.122
21	H	0.119
22	H	0.122
23	H	0.122
24	H	0.119
25	H	0.122
26	H	0.122

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 -54.692 0.000 0.000 y 0.000 -54.692 0.000 z 0.000 0.000 -54.349

Traceless   x y z x -0.172 0.000 0.000 y 0.000 -0.172 0.000 z 0.000 0.000 0.343

Polar 3z2-r2 0.687 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	12.304	0.000	0.000
y	0.000	12.304	0.000
z	0.000	0.000	13.497

<r²> (average value of r²) Ų

<r2>	300.346
(<r2>)1/2	17.331