CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A₁

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-313.448191
Energy at 298.15K
HF Energy	-313.448191
Nuclear repulsion energy	436.768250

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3262	2945	0.00
2	A_1g	3208	2895	0.00
3	A_1g	1655	1494	0.00
4	A_1g	1583	1428	0.00
5	A_1g	1408	1271	0.00
6	A_1g	961	868	0.00
7	A_1g	684	617	0.00
8	A_1g	406	366	0.00
9	A_1u	3279	2960	0.00
10	A_1u	1636	1476	0.00
11	A_1u	1045	943	0.00
12	A_1u	297	268	0.00
13	A_1u	88i	79i	0.00
14	A_2g	3256	2939	0.00
15	A_2g	1606	1450	0.00
16	A_2g	1032	931	0.00
17	A_2g	179	161	0.00
18	A_2u	3255	2938	220.81
19	A_2u	3195	2884	59.43
20	A_2u	1656	1495	17.76
21	A_2u	1562	1410	17.81
22	A_2u	1317	1189	25.30
23	A_2u	851	768	1.36
24	A_2u	525	474	0.00
25	E_g	3280	2960	0.00
25	E_g	3280	2960	0.00
26	E_g	3242	2927	0.00
26	E_g	3242	2927	0.00
27	E_g	3187	2877	0.00
27	E_g	3187	2877	0.00
28	E_g	1657	1495	0.00
28	E_g	1657	1495	0.00
29	E_g	1622	1464	0.00
29	E_g	1622	1464	0.00
30	E_g	1538	1388	0.00
30	E_g	1538	1388	0.00
31	E_g	1382	1247	0.00
31	E_g	1382	1247	0.00
32	E_g	1161	1048	0.00
32	E_g	1161	1048	0.00
33	E_g	1002	904	0.00
33	E_g	1002	904	0.00
34	E_g	503	454	0.00
34	E_g	503	454	0.00
35	E_g	416	376	0.00
35	E_g	416	376	0.00
36	E_g	267	241	0.00
36	E_g	267	241	0.00
37	E_u	3273	2954	162.79
37	E_u	3273	2954	162.79
38	E_u	3246	2930	0.51
38	E_u	3246	2930	0.51
39	E_u	3191	2880	42.89
39	E_u	3191	2880	42.89
40	E_u	1639	1479	8.17
40	E_u	1639	1479	8.17
41	E_u	1620	1462	0.16
41	E_u	1620	1462	0.16
42	E_u	1545	1395	8.57
42	E_u	1545	1395	8.57
43	E_u	1310	1183	5.19
43	E_u	1310	1183	5.19
44	E_u	1106	998	0.50
44	E_u	1106	998	0.50
45	E_u	1005	907	0.28
45	E_u	1005	907	0.28
46	E_u	417	377	0.04
46	E_u	417	377	0.04
47	E_u	319	288	0.02
47	E_u	319	288	0.02
48	E_u	282	255	0.01
48	E_u	282	255	0.01

Unscaled Zero Point Vibrational Energy (zpe) 57094.5 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 51533.5 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/6-31G**

A	B	C
0.07770	0.05482	0.05482

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

Geometric Data calculated at HF/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	1.364
C4	-1.241	-0.716	1.364
C5	1.241	-0.716	1.364
C6	0.000	-1.433	-1.364
C7	-1.241	0.716	-1.364
C8	1.241	0.716	-1.364
H9	0.000	1.391	2.449
H10	-0.878	1.996	1.067
H11	0.878	1.996	1.067
H12	-1.204	-0.695	2.449
H13	-1.289	-1.758	1.067
H14	-2.167	-0.238	1.067
H15	1.204	-0.695	2.449
H16	2.167	-0.238	1.067
H17	1.289	-1.758	1.067
H18	0.000	-1.391	-2.449
H19	-0.878	-1.996	-1.067
H20	0.878	-1.996	-1.067
H21	-1.204	0.695	-2.449
H22	-1.289	1.758	-1.067
H23	-2.167	0.238	-1.067
H24	1.204	0.695	-2.449
H25	2.167	0.238	-1.067
H26	1.289	1.758	-1.067

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		1.5840	1.5427	1.5427	1.5427	2.5886	2.5886	2.5886	2.1635	2.1973	2.1973	2.1635	2.1973	2.1973	2.1635	2.1973	2.1973	3.5270	2.8651	2.8651	3.5270	2.8651	2.8651	3.5270	2.8651	2.8651
C2	1.5840		2.5886	2.5886	2.5886	1.5427	1.5427	1.5427	3.5270	2.8651	2.8651	3.5270	2.8651	2.8651	3.5270	2.8651	2.8651	2.1635	2.1973	2.1973	2.1635	2.1973	2.1973	2.1635	2.1973	2.1973
C3	1.5427	2.5886		2.4815	2.4815	3.9563	3.0813	3.0813	1.0860	1.0839	1.0839	2.6753	3.4539	2.7522	2.6753	2.7522	3.4539	4.7447	4.2934	4.2934	4.0663	2.7711	3.4690	4.0663	3.4690	2.7711
C4	1.5427	2.5886	2.4815		2.4815	3.0813	3.0813	3.9563	2.6753	2.7522	3.4539	1.0860	1.0839	1.0839	2.6753	3.4539	2.7522	4.0663	2.7711	3.4690	4.0663	3.4690	2.7711	4.7447	4.2934	4.2934
C5	1.5427	2.5886	2.4815	2.4815		3.0813	3.9563	3.0813	2.6753	3.4539	2.7522	2.6753	2.7522	3.4539	1.0860	1.0839	1.0839	4.0663	3.4690	2.7711	4.7447	4.2934	4.2934	4.0663	2.7711	3.4690
C6	2.5886	1.5427	3.9563	3.0813	3.0813		2.4815	2.4815	4.7447	4.2934	4.2934	4.0663	2.7711	3.4690	4.0663	3.4690	2.7711	1.0860	1.0839	1.0839	2.6753	3.4539	2.7522	2.6753	2.7522	3.4539
C7	2.5886	1.5427	3.0813	3.0813	3.9563	2.4815		2.4815	4.0663	2.7711	3.4690	4.0663	3.4690	2.7711	4.7447	4.2934	4.2934	2.6753	2.7522	3.4539	1.0860	1.0839	1.0839	2.6753	3.4539	2.7522
C8	2.5886	1.5427	3.0813	3.9563	3.0813	2.4815	2.4815		4.0663	3.4690	2.7711	4.7447	4.2934	4.2934	4.0663	2.7711	3.4690	2.6753	3.4539	2.7522	2.6753	2.7522	3.4539	1.0860	1.0839	1.0839
H9	2.1635	3.5270	1.0860	2.6753	2.6753	4.7447	4.0663	4.0663		1.7452	1.7452	2.4089	3.6723	3.0427	2.4089	3.0427	3.6723	5.6331	4.9601	4.9601	5.0920	3.7633	4.2883	5.0920	4.2883	3.7633
H10	2.1973	2.8651	1.0839	2.7522	3.4539	4.2934	2.7711	3.4690	1.7452		1.7550	3.0427	3.7758	2.5789	3.6723	3.7758	4.3339	4.9601	4.5260	4.8543	3.7633	2.1867	3.0509	4.2883	4.1126	3.0509
H11	2.1973	2.8651	1.0839	3.4539	2.7522	4.2934	3.4690	2.7711	1.7452	1.7550		3.6723	4.3339	3.7758	3.0427	2.5789	3.7758	4.9601	4.8543	4.5260	4.2883	3.0509	4.1126	3.7633	3.0509	2.1867
H12	2.1635	3.5270	2.6753	1.0860	2.6753	4.0663	4.0663	4.7447	2.4089	3.0427	3.6723		1.7452	1.7452	2.4089	3.6723	3.0427	5.0920	3.7633	4.2883	5.0920	4.2883	3.7633	5.6331	4.9601	4.9601
H13	2.1973	2.8651	3.4539	1.0839	2.7522	2.7711	3.4690	4.2934	3.6723	3.7758	4.3339	1.7452		1.7550	3.0427	3.7758	2.5789	3.7633	2.1867	3.0509	4.2883	4.1126	3.0509	4.9601	4.5260	4.8543
H14	2.1973	2.8651	2.7522	1.0839	3.4539	3.4690	2.7711	4.2934	3.0427	2.5789	3.7758	1.7452	1.7550		3.6723	4.3339	3.7758	4.2883	3.0509	4.1126	3.7633	3.0509	2.1867	4.9601	4.8543	4.5260
H15	2.1635	3.5270	2.6753	2.6753	1.0860	4.0663	4.7447	4.0663	2.4089	3.6723	3.0427	2.4089	3.0427	3.6723		1.7452	1.7452	5.0920	4.2883	3.7633	5.6331	4.9601	4.9601	5.0920	3.7633	4.2883
H16	2.1973	2.8651	2.7522	3.4539	1.0839	3.4690	4.2934	2.7711	3.0427	3.7758	2.5789	3.6723	3.7758	4.3339	1.7452		1.7550	4.2883	4.1126	3.0509	4.9601	4.5260	4.8543	3.7633	2.1867	3.0509
H17	2.1973	2.8651	3.4539	2.7522	1.0839	2.7711	4.2934	3.4690	3.6723	4.3339	3.7758	3.0427	2.5789	3.7758	1.7452	1.7550		3.7633	3.0509	2.1867	4.9601	4.8543	4.5260	4.2883	3.0509	4.1126
H18	3.5270	2.1635	4.7447	4.0663	4.0663	1.0860	2.6753	2.6753	5.6331	4.9601	4.9601	5.0920	3.7633	4.2883	5.0920	4.2883	3.7633		1.7452	1.7452	2.4089	3.6723	3.0427	2.4089	3.0427	3.6723
H19	2.8651	2.1973	4.2934	2.7711	3.4690	1.0839	2.7522	3.4539	4.9601	4.5260	4.8543	3.7633	2.1867	3.0509	4.2883	4.1126	3.0509	1.7452		1.7550	3.0427	3.7758	2.5789	3.6723	3.7758	4.3339
H20	2.8651	2.1973	4.2934	3.4690	2.7711	1.0839	3.4539	2.7522	4.9601	4.8543	4.5260	4.2883	3.0509	4.1126	3.7633	3.0509	2.1867	1.7452	1.7550		3.6723	4.3339	3.7758	3.0427	2.5789	3.7758
H21	3.5270	2.1635	4.0663	4.0663	4.7447	2.6753	1.0860	2.6753	5.0920	3.7633	4.2883	5.0920	4.2883	3.7633	5.6331	4.9601	4.9601	2.4089	3.0427	3.6723		1.7452	1.7452	2.4089	3.6723	3.0427
H22	2.8651	2.1973	2.7711	3.4690	4.2934	3.4539	1.0839	2.7522	3.7633	2.1867	3.0509	4.2883	4.1126	3.0509	4.9601	4.5260	4.8543	3.6723	3.7758	4.3339	1.7452		1.7550	3.0427	3.7758	2.5789
H23	2.8651	2.1973	3.4690	2.7711	4.2934	2.7522	1.0839	3.4539	4.2883	3.0509	4.1126	3.7633	3.0509	2.1867	4.9601	4.8543	4.5260	3.0427	2.5789	3.7758	1.7452	1.7550		3.6723	4.3339	3.7758
H24	3.5270	2.1635	4.0663	4.7447	4.0663	2.6753	2.6753	1.0860	5.0920	4.2883	3.7633	5.6331	4.9601	4.9601	5.0920	3.7633	4.2883	2.4089	3.6723	3.0427	2.4089	3.0427	3.6723		1.7452	1.7452
H25	2.8651	2.1973	3.4690	4.2934	2.7711	2.7522	3.4539	1.0839	4.2883	4.1126	3.0509	4.9601	4.5260	4.8543	3.7633	2.1867	3.0509	3.0427	3.7758	2.5789	3.6723	3.7758	4.3339	1.7452		1.7550
H26	2.8651	2.1973	2.7711	4.2934	3.4690	3.4539	2.7522	1.0839	3.7633	3.0509	2.1867	4.9601	4.8543	4.5260	4.2883	3.0509	4.1126	3.6723	4.3339	3.7758	3.0427	2.5789	3.7758	1.7452	1.7550

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.764	C1	C2	C7	111.764
C1	C2	C8	111.764	C1	C3	H9	109.553
C1	C3	H10	112.380	C1	C3	H11	112.380
C1	C4	H12	109.553	C1	C4	H13	112.380
C1	C4	H14	112.380	C1	C5	H15	109.553
C1	C5	H16	112.380	C1	C5	H17	112.380
C2	C1	C3	111.764	C2	C1	C4	111.764
C2	C1	C5	111.764	C2	C6	H18	109.553
C2	C6	H19	112.380	C2	C6	H20	112.380
C2	C7	H21	109.553	C2	C7	H22	112.380
C2	C7	H23	112.380	C2	C8	H24	109.553
C2	C8	H25	112.380	C2	C8	H26	112.380
C3	C1	C4	107.085	C3	C1	C5	107.085
C4	C1	C5	107.085	C6	C2	C7	107.085
C6	C2	C8	107.085	C7	C2	C8	107.085
H9	C3	H10	107.077	H9	C3	H11	107.077
H10	C3	H11	108.104	H12	C4	H13	107.077
H12	C4	H14	107.077	H13	C4	H14	108.104
H15	C5	H16	107.077	H15	C5	H17	107.077
H16	C5	H17	108.104	H18	C6	H19	107.077
H18	C6	H20	107.077	H19	C6	H20	108.104
H21	C7	H22	107.077	H21	C7	H23	107.077
H22	C7	H23	108.104	H24	C8	H25	107.077
H24	C8	H26	107.077	H25	C8	H26	108.104

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.058
2	C	-0.058
3	C	-0.310
4	C	-0.310
5	C	-0.310
6	C	-0.310
7	C	-0.310
8	C	-0.310
9	H	0.108
10	H	0.111
11	H	0.111
12	H	0.108
13	H	0.111
14	H	0.111
15	H	0.108
16	H	0.111
17	H	0.111
18	H	0.108
19	H	0.111
20	H	0.111
21	H	0.108
22	H	0.111
23	H	0.111
24	H	0.108
25	H	0.111
26	H	0.111

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	-55.895	0.000	0.000
y	0.000	-55.895	0.000
z	0.000	0.000	-55.715

Traceless
	x	y	z
x	-0.090	0.000	0.000
y	0.000	-0.090	0.000
z	0.000	0.000	0.179

Polar
3z²-r²	0.359
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.734	0.000	0.000
y	0.000	11.734	0.000
z	0.000	0.000	12.749

<r²> (average value of r²) Å²

<r²>	301.561
(<r²>)^1/2	17.366

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

using model chemistry: HF/6-31G**

States and conformations

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

using model chemistry: HF/6-31G**

States and conformations

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