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

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-309.771091
Energy at 298.15K
HF Energy	-309.771091
Nuclear repulsion energy	434.794614

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 HF/STO-3G

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	3759	3070	0.00
2	A1g	3585	2927	0.00
3	A1g	1856	1516	0.00
4	A1g	1768	1444	0.00
5	A1g	1599	1306	0.00
6	A1g	1094	893	0.00
7	A1g	745	608	0.00
8	A1g	418	341	0.00
9	A1u	3774	3081	0.00
10	A1u	1857	1516	0.00
11	A1u	1155	943	0.00
12	A1u	297	243	0.00
13	A1u	82i	67i	0.00
14	A2g	3764	3073	0.00
15	A2g	1836	1499	0.00
16	A2g	1144	934	0.00
17	A2g	185	151	0.00
18	A2u	3756	3067	13.40
19	A2u	3577	2920	2.85
20	A2u	1852	1512	6.83
21	A2u	1750	1429	0.99
22	A2u	1445	1180	46.47
23	A2u	954	779	0.52
24	A2u	541	441	0.04
25	Eg	3774	3082	0.00
25	Eg	3774	3082	0.00
26	Eg	3753	3064	0.00
26	Eg	3753	3064	0.00
27	Eg	3578	2921	0.00
27	Eg	3578	2921	0.00
28	Eg	1866	1523	0.00
28	Eg	1866	1523	0.00
29	Eg	1837	1500	0.00
29	Eg	1837	1500	0.00
30	Eg	1737	1418	0.00
30	Eg	1737	1418	0.00
31	Eg	1542	1259	0.00
31	Eg	1542	1259	0.00
32	Eg	1265	1033	0.00
32	Eg	1265	1033	0.00
33	Eg	1119	913	0.00
33	Eg	1119	913	0.00
34	Eg	536	438	0.00
34	Eg	536	438	0.00
35	Eg	421	344	0.00
35	Eg	421	344	0.00
36	Eg	260	212	0.00
36	Eg	260	212	0.00
37	Eu	3769	3078	6.03
37	Eu	3769	3078	6.03
38	Eu	3755	3066	0.08
38	Eu	3755	3066	0.08
39	Eu	3582	2925	4.14
39	Eu	3582	2925	4.14
40	Eu	1852	1512	2.18
40	Eu	1852	1512	2.18
41	Eu	1838	1500	0.29
41	Eu	1838	1500	0.29
42	Eu	1739	1420	0.12
42	Eu	1739	1420	0.12
43	Eu	1461	1193	13.76
43	Eu	1461	1193	13.76
44	Eu	1221	997	0.40
44	Eu	1221	997	0.40
45	Eu	1128	921	1.55
45	Eu	1128	921	1.55
46	Eu	432	353	0.09
46	Eu	432	353	0.09
47	Eu	328	268	0.00
47	Eu	328	268	0.00
48	Eu	265	217	0.04
48	Eu	265	217	0.04

Unscaled Zero Point Vibrational Energy (zpe) 64372.9 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 52560.4 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 HF/STO-3G

A	B	C
0.07658	0.05437	0.05437

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

Geometric Data calculated at HF/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.795
C2	0.000	0.000	-0.795
C3	0.000	1.446	1.368
C4	-1.252	-0.723	1.368
C5	1.252	-0.723	1.368
C6	0.000	-1.446	-1.368
C7	-1.252	0.723	-1.368
C8	1.252	0.723	-1.368
H9	0.000	1.404	2.453
H10	-0.880	1.999	1.060
H11	0.880	1.999	1.060
H12	-1.216	-0.702	2.453
H13	-1.291	-1.761	1.060
H14	-2.171	-0.238	1.060
H15	1.216	-0.702	2.453
H16	2.171	-0.238	1.060
H17	1.291	-1.761	1.060
H18	0.000	-1.404	-2.453
H19	-0.880	-1.999	-1.060
H20	0.880	-1.999	-1.060
H21	-1.216	0.702	-2.453
H22	-1.291	1.761	-1.060
H23	-2.171	0.238	-1.060
H24	1.216	0.702	-2.453
H25	2.171	0.238	-1.060
H26	1.291	1.761	-1.060

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		1.5908	1.5554	1.5554	1.5554	2.6024	2.6024	2.6024	2.1719	2.1999	2.1999	2.1719	2.1999	2.1999	2.1719	2.1999	2.1999	3.5385	2.8656	2.8656	3.5385	2.8656	2.8656	3.5385	2.8656	2.8656
C2	1.5908		2.6024	2.6024	2.6024	1.5554	1.5554	1.5554	3.5385	2.8656	2.8656	3.5385	2.8656	2.8656	3.5385	2.8656	2.8656	2.1719	2.1999	2.1999	2.1719	2.1999	2.1999	2.1719	2.1999	2.1999
C3	1.5554	2.6024		2.5045	2.5045	3.9816	3.0952	3.0952	1.0852	1.0839	1.0839	2.6958	3.4712	2.7645	2.6958	2.7645	3.4712	4.7667	4.3055	4.3055	4.0783	2.7682	3.4742	4.0783	3.4742	2.7682
C4	1.5554	2.6024	2.5045		2.5045	3.0952	3.0952	3.9816	2.6958	2.7645	3.4712	1.0852	1.0839	1.0839	2.6958	3.4712	2.7645	4.0783	2.7682	3.4742	4.0783	3.4742	2.7682	4.7667	4.3055	4.3055
C5	1.5554	2.6024	2.5045	2.5045		3.0952	3.9816	3.0952	2.6958	3.4712	2.7645	2.6958	2.7645	3.4712	1.0852	1.0839	1.0839	4.0783	3.4742	2.7682	4.7667	4.3055	4.3055	4.0783	2.7682	3.4742
C6	2.6024	1.5554	3.9816	3.0952	3.0952		2.5045	2.5045	4.7667	4.3055	4.3055	4.0783	2.7682	3.4742	4.0783	3.4742	2.7682	1.0852	1.0839	1.0839	2.6958	3.4712	2.7645	2.6958	2.7645	3.4712
C7	2.6024	1.5554	3.0952	3.0952	3.9816	2.5045		2.5045	4.0783	2.7682	3.4742	4.0783	3.4742	2.7682	4.7667	4.3055	4.3055	2.6958	2.7645	3.4712	1.0852	1.0839	1.0839	2.6958	3.4712	2.7645
C8	2.6024	1.5554	3.0952	3.9816	3.0952	2.5045	2.5045		4.0783	3.4742	2.7682	4.7667	4.3055	4.3055	4.0783	2.7682	3.4742	2.6958	3.4712	2.7645	2.6958	2.7645	3.4712	1.0852	1.0839	1.0839
H9	2.1719	3.5385	1.0852	2.6958	2.6958	4.7667	4.0783	4.0783		1.7516	1.7516	2.4314	3.6912	3.0572	2.4314	3.0572	3.6912	5.6521	4.9689	4.9689	5.1024	3.7595	4.2909	5.1024	4.2909	3.7595
H10	2.1999	2.8656	1.0839	2.7645	3.4712	4.3055	2.7682	3.4742	1.7516		1.7595	3.0572	3.7826	2.5823	3.6912	3.7826	4.3419	4.9689	4.5249	4.8550	3.7595	2.1724	3.0435	4.2909	4.1113	3.0435
H11	2.1999	2.8656	1.0839	3.4712	2.7645	4.3055	3.4742	2.7682	1.7516	1.7595		3.6912	4.3419	3.7826	3.0572	2.5823	3.7826	4.9689	4.8550	4.5249	4.2909	3.0435	4.1113	3.7595	3.0435	2.1724
H12	2.1719	3.5385	2.6958	1.0852	2.6958	4.0783	4.0783	4.7667	2.4314	3.0572	3.6912		1.7516	1.7516	2.4314	3.6912	3.0572	5.1024	3.7595	4.2909	5.1024	4.2909	3.7595	5.6521	4.9689	4.9689
H13	2.1999	2.8656	3.4712	1.0839	2.7645	2.7682	3.4742	4.3055	3.6912	3.7826	4.3419	1.7516		1.7595	3.0572	3.7826	2.5823	3.7595	2.1724	3.0435	4.2909	4.1113	3.0435	4.9689	4.5249	4.8550
H14	2.1999	2.8656	2.7645	1.0839	3.4712	3.4742	2.7682	4.3055	3.0572	2.5823	3.7826	1.7516	1.7595		3.6912	4.3419	3.7826	4.2909	3.0435	4.1113	3.7595	3.0435	2.1724	4.9689	4.8550	4.5249
H15	2.1719	3.5385	2.6958	2.6958	1.0852	4.0783	4.7667	4.0783	2.4314	3.6912	3.0572	2.4314	3.0572	3.6912		1.7516	1.7516	5.1024	4.2909	3.7595	5.6521	4.9689	4.9689	5.1024	3.7595	4.2909
H16	2.1999	2.8656	2.7645	3.4712	1.0839	3.4742	4.3055	2.7682	3.0572	3.7826	2.5823	3.6912	3.7826	4.3419	1.7516		1.7595	4.2909	4.1113	3.0435	4.9689	4.5249	4.8550	3.7595	2.1724	3.0435
H17	2.1999	2.8656	3.4712	2.7645	1.0839	2.7682	4.3055	3.4742	3.6912	4.3419	3.7826	3.0572	2.5823	3.7826	1.7516	1.7595		3.7595	3.0435	2.1724	4.9689	4.8550	4.5249	4.2909	3.0435	4.1113
H18	3.5385	2.1719	4.7667	4.0783	4.0783	1.0852	2.6958	2.6958	5.6521	4.9689	4.9689	5.1024	3.7595	4.2909	5.1024	4.2909	3.7595		1.7516	1.7516	2.4314	3.6912	3.0572	2.4314	3.0572	3.6912
H19	2.8656	2.1999	4.3055	2.7682	3.4742	1.0839	2.7645	3.4712	4.9689	4.5249	4.8550	3.7595	2.1724	3.0435	4.2909	4.1113	3.0435	1.7516		1.7595	3.0572	3.7826	2.5823	3.6912	3.7826	4.3419
H20	2.8656	2.1999	4.3055	3.4742	2.7682	1.0839	3.4712	2.7645	4.9689	4.8550	4.5249	4.2909	3.0435	4.1113	3.7595	3.0435	2.1724	1.7516	1.7595		3.6912	4.3419	3.7826	3.0572	2.5823	3.7826
H21	3.5385	2.1719	4.0783	4.0783	4.7667	2.6958	1.0852	2.6958	5.1024	3.7595	4.2909	5.1024	4.2909	3.7595	5.6521	4.9689	4.9689	2.4314	3.0572	3.6912		1.7516	1.7516	2.4314	3.6912	3.0572
H22	2.8656	2.1999	2.7682	3.4742	4.3055	3.4712	1.0839	2.7645	3.7595	2.1724	3.0435	4.2909	4.1113	3.0435	4.9689	4.5249	4.8550	3.6912	3.7826	4.3419	1.7516		1.7595	3.0572	3.7826	2.5823
H23	2.8656	2.1999	3.4742	2.7682	4.3055	2.7645	1.0839	3.4712	4.2909	3.0435	4.1113	3.7595	3.0435	2.1724	4.9689	4.8550	4.5249	3.0572	2.5823	3.7826	1.7516	1.7595		3.6912	4.3419	3.7826
H24	3.5385	2.1719	4.0783	4.7667	4.0783	2.6958	2.6958	1.0852	5.1024	4.2909	3.7595	5.6521	4.9689	4.9689	5.1024	3.7595	4.2909	2.4314	3.6912	3.0572	2.4314	3.0572	3.6912		1.7516	1.7516
H25	2.8656	2.1999	3.4742	4.3055	2.7682	2.7645	3.4712	1.0839	4.2909	4.1113	3.0435	4.9689	4.5249	4.8550	3.7595	2.1724	3.0435	3.0572	3.7826	2.5823	3.6912	3.7826	4.3419	1.7516		1.7595
H26	2.8656	2.1999	2.7682	4.3055	3.4742	3.4712	2.7645	1.0839	3.7595	3.0435	2.1724	4.9689	4.8550	4.5249	4.2909	3.0435	4.1113	3.6912	4.3419	3.7826	3.0572	2.5823	3.7826	1.7516	1.7595

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C2	C6	111.615		C1	C2	C7	111.615
C1	C2	C8	111.615		C1	C3	H9	109.385
C1	C3	H10	111.678		C1	C3	H11	111.678
C1	C4	H12	109.385		C1	C4	H13	111.678
C1	C4	H14	111.678		C1	C5	H15	109.385
C1	C5	H16	111.678		C1	C5	H17	111.678
C2	C1	C3	111.615		C2	C1	C4	111.615
C2	C1	C5	111.615		C2	C6	H18	109.385
C2	C6	H19	111.678		C2	C6	H20	111.678
C2	C7	H21	109.385		C2	C7	H22	111.678
C2	C7	H23	111.678		C2	C8	H24	109.385
C2	C8	H25	111.678		C2	C8	H26	111.678
C3	C1	C4	107.245		C3	C1	C5	107.245
C4	C1	C5	107.245		C6	C2	C7	107.245
C6	C2	C8	107.245		C7	C2	C8	107.245
H9	C3	H10	107.710		H9	C3	H11	107.710
H10	C3	H11	108.523		H12	C4	H13	107.710
H12	C4	H14	107.710		H13	C4	H14	108.523
H15	C5	H16	107.710		H15	C5	H17	107.710
H16	C5	H17	108.523		H18	C6	H19	107.710
H18	C6	H20	107.710		H19	C6	H20	108.523
H21	C7	H22	107.710		H21	C7	H23	107.710
H22	C7	H23	108.523		H24	C8	H25	107.710
H24	C8	H26	107.710		H25	C8	H26	108.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)

Number	Element	Mulliken	CHELPG	AIM	ESP
1	C	0.054
2	C	0.054
3	C	-0.184
4	C	-0.184
5	C	-0.184
6	C	-0.184
7	C	-0.184
8	C	-0.184
9	H	0.055
10	H	0.056
11	H	0.056
12	H	0.055
13	H	0.056
14	H	0.056
15	H	0.055
16	H	0.056
17	H	0.056
18	H	0.055
19	H	0.056
20	H	0.056
21	H	0.055
22	H	0.056
23	H	0.056
24	H	0.055
25	H	0.056
26	H	0.056

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 -52.448 0.000 0.000 y 0.000 -52.448 0.000 z 0.000 0.000 -52.136

Traceless   x y z x -0.156 0.000 0.000 y 0.000 -0.156 0.000 z 0.000 0.000 0.312

Polar 3z2-r2 0.625 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	6.194	0.000	0.000
y	0.000	6.194	0.000
z	0.000	0.000	6.707

<r²> (average value of r²) Ų

<r2>	301.593
(<r2>)1/2	17.366