CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-315.700980
Energy at 298.15K
HF Energy	-315.700980
Nuclear repulsion energy	434.953980

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3119	2995	0.00
2	A_1g	3065	2943	0.00
3	A_1g	1551	1489	0.00
4	A_1g	1471	1413	0.00
5	A_1g	1288	1237	0.00
6	A_1g	882	847	0.00
7	A_1g	640	615	0.00
8	A_1g	386	371	0.00
9	A_1u	3134	3010	0.00
10	A_1u	1535	1474	0.00
11	A_1u	970	932	0.00
12	A_1u	283	272	0.00
13	A_1u	82i	79i	0.00
14	A_2g	3120	2996	0.00
15	A_2g	1501	1442	0.00
16	A_2g	959	921	0.00
17	A_2g	152	146	0.00
18	A_2u	3115	2991	163.29
19	A_2u	3055	2934	52.48
20	A_2u	1551	1490	21.37
21	A_2u	1448	1390	19.78
22	A_2u	1221	1173	30.47
23	A_2u	801	769	3.04
24	A_2u	486	467	0.03
25	E_g	3135	3010	0.00
25	E_g	3135	3010	0.00
26	E_g	3105	2982	0.00
26	E_g	3105	2982	0.00
27	E_g	3049	2928	0.00
27	E_g	3049	2928	0.00
28	E_g	1555	1493	0.00
28	E_g	1555	1493	0.00
29	E_g	1519	1459	0.00
29	E_g	1519	1459	0.00
30	E_g	1422	1366	0.00
30	E_g	1422	1366	0.00
31	E_g	1279	1228	0.00
31	E_g	1279	1228	0.00
32	E_g	1075	1032	0.00
32	E_g	1075	1032	0.00
33	E_g	933	896	0.00
33	E_g	933	896	0.00
34	E_g	469	450	0.00
34	E_g	469	450	0.00
35	E_g	389	374	0.00
35	E_g	389	374	0.00
36	E_g	236	227	0.00
36	E_g	236	227	0.00
37	E_u	3131	3007	121.71
37	E_u	3131	3007	121.69
38	E_u	3108	2985	2.74
38	E_u	3108	2985	2.75
39	E_u	3051	2930	40.63
39	E_u	3051	2930	40.60
40	E_u	1536	1475	8.28
40	E_u	1536	1475	8.28
41	E_u	1516	1456	0.51
41	E_u	1516	1456	0.51
42	E_u	1433	1376	8.15
42	E_u	1433	1376	8.15
43	E_u	1216	1168	6.17
43	E_u	1216	1168	6.17
44	E_u	1025	985	0.36
44	E_u	1025	985	0.36
45	E_u	938	901	0.96
45	E_u	938	901	0.97
46	E_u	387	371	0.07
46	E_u	387	371	0.07
47	E_u	307	295	0.00
47	E_u	307	295	0.00
48	E_u	244	234	0.01
48	E_u	244	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53882.3 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 51743.2 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 B3LYP/6-31G*

A	B	C
0.07697	0.05455	0.05455

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.796
C2	0.000	0.000	-0.796
C3	0.000	1.438	1.365
C4	-1.246	-0.719	1.365
C5	1.246	-0.719	1.365
C6	0.000	-1.438	-1.365
C7	-1.246	0.719	-1.365
C8	1.246	0.719	-1.365
H9	0.000	1.402	2.461
H10	-0.886	2.006	1.061
H11	0.886	2.006	1.061
H12	-1.214	-0.701	2.461
H13	-1.294	-1.770	1.061
H14	-2.180	-0.236	1.061
H15	1.214	-0.701	2.461
H16	2.180	-0.236	1.061
H17	1.294	-1.770	1.061
H18	0.000	-1.402	-2.461
H19	-0.886	-2.006	-1.061
H20	0.886	-2.006	-1.061
H21	-1.214	0.701	-2.461
H22	-1.294	1.770	-1.061
H23	-2.180	0.236	-1.061
H24	1.214	0.701	-2.461
H25	2.180	0.236	-1.061
H26	1.294	1.770	-1.061

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		1.5923	1.5467	1.5467	1.5467	2.5958	2.5958	2.5958	2.1764	2.2086	2.2086	2.1764	2.2086	2.2086	2.1764	2.2086	2.2086	3.5459	2.8735	2.8735	3.5459	2.8735	2.8735	3.5459	2.8735	2.8735
C2	1.5923		2.5958	2.5958	2.5958	1.5467	1.5467	1.5467	3.5459	2.8735	2.8735	3.5459	2.8735	2.8735	3.5459	2.8735	2.8735	2.1764	2.2086	2.2086	2.1764	2.2086	2.2086	2.1764	2.2086	2.2086
C3	1.5467	2.5958		2.4915	2.4915	3.9656	3.0852	3.0852	1.0967	1.0949	1.0949	2.6932	3.4729	2.7654	2.6932	2.7654	3.4729	4.7648	4.3048	4.3048	4.0807	2.7693	3.4760	4.0807	3.4760	2.7693
C4	1.5467	2.5958	2.4915		2.4915	3.0852	3.0852	3.9656	2.6932	2.7654	3.4729	1.0967	1.0949	1.0949	2.6932	3.4729	2.7654	4.0807	2.7693	3.4760	4.0807	3.4760	2.7693	4.7648	4.3048	4.3048
C5	1.5467	2.5958	2.4915	2.4915		3.0852	3.9656	3.0852	2.6932	3.4729	2.7654	2.6932	2.7654	3.4729	1.0967	1.0949	1.0949	4.0807	3.4760	2.7693	4.7648	4.3048	4.3048	4.0807	2.7693	3.4760
C6	2.5958	1.5467	3.9656	3.0852	3.0852		2.4915	2.4915	4.7648	4.3048	4.3048	4.0807	2.7693	3.4760	4.0807	3.4760	2.7693	1.0967	1.0949	1.0949	2.6932	3.4729	2.7654	2.6932	2.7654	3.4729
C7	2.5958	1.5467	3.0852	3.0852	3.9656	2.4915		2.4915	4.0807	2.7693	3.4760	4.0807	3.4760	2.7693	4.7648	4.3048	4.3048	2.6932	2.7654	3.4729	1.0967	1.0949	1.0949	2.6932	3.4729	2.7654
C8	2.5958	1.5467	3.0852	3.9656	3.0852	2.4915	2.4915		4.0807	3.4760	2.7693	4.7648	4.3048	4.3048	4.0807	2.7693	3.4760	2.6932	3.4729	2.7654	2.6932	2.7654	3.4729	1.0967	1.0949	1.0949
H9	2.1764	3.5459	1.0967	2.6932	2.6932	4.7648	4.0807	4.0807		1.7631	1.7631	2.4284	3.7008	3.0650	2.4284	3.0650	3.7008	5.6644	4.9801	4.9801	5.1174	3.7701	4.3030	5.1174	4.3030	3.7701
H10	2.2086	2.8735	1.0949	2.7654	3.4729	4.3048	2.7693	3.4760	1.7631		1.7716	3.0650	3.7978	2.5883	3.7008	3.7978	4.3599	4.9801	4.5383	4.8718	3.7701	2.1738	3.0514	4.3030	4.1273	3.0514
H11	2.2086	2.8735	1.0949	3.4729	2.7654	4.3048	3.4760	2.7693	1.7631	1.7716		3.7008	4.3599	3.7978	3.0650	2.5883	3.7978	4.9801	4.8718	4.5383	4.3030	3.0514	4.1273	3.7701	3.0514	2.1738
H12	2.1764	3.5459	2.6932	1.0967	2.6932	4.0807	4.0807	4.7648	2.4284	3.0650	3.7008		1.7631	1.7631	2.4284	3.7008	3.0650	5.1174	3.7701	4.3030	5.1174	4.3030	3.7701	5.6644	4.9801	4.9801
H13	2.2086	2.8735	3.4729	1.0949	2.7654	2.7693	3.4760	4.3048	3.7008	3.7978	4.3599	1.7631		1.7716	3.0650	3.7978	2.5883	3.7701	2.1738	3.0514	4.3030	4.1273	3.0514	4.9801	4.5383	4.8718
H14	2.2086	2.8735	2.7654	1.0949	3.4729	3.4760	2.7693	4.3048	3.0650	2.5883	3.7978	1.7631	1.7716		3.7008	4.3599	3.7978	4.3030	3.0514	4.1273	3.7701	3.0514	2.1738	4.9801	4.8718	4.5383
H15	2.1764	3.5459	2.6932	2.6932	1.0967	4.0807	4.7648	4.0807	2.4284	3.7008	3.0650	2.4284	3.0650	3.7008		1.7631	1.7631	5.1174	4.3030	3.7701	5.6644	4.9801	4.9801	5.1174	3.7701	4.3030
H16	2.2086	2.8735	2.7654	3.4729	1.0949	3.4760	4.3048	2.7693	3.0650	3.7978	2.5883	3.7008	3.7978	4.3599	1.7631		1.7716	4.3030	4.1273	3.0514	4.9801	4.5383	4.8718	3.7701	2.1738	3.0514
H17	2.2086	2.8735	3.4729	2.7654	1.0949	2.7693	4.3048	3.4760	3.7008	4.3599	3.7978	3.0650	2.5883	3.7978	1.7631	1.7716		3.7701	3.0514	2.1738	4.9801	4.8718	4.5383	4.3030	3.0514	4.1273
H18	3.5459	2.1764	4.7648	4.0807	4.0807	1.0967	2.6932	2.6932	5.6644	4.9801	4.9801	5.1174	3.7701	4.3030	5.1174	4.3030	3.7701		1.7631	1.7631	2.4284	3.7008	3.0650	2.4284	3.0650	3.7008
H19	2.8735	2.2086	4.3048	2.7693	3.4760	1.0949	2.7654	3.4729	4.9801	4.5383	4.8718	3.7701	2.1738	3.0514	4.3030	4.1273	3.0514	1.7631		1.7716	3.0650	3.7978	2.5883	3.7008	3.7978	4.3599
H20	2.8735	2.2086	4.3048	3.4760	2.7693	1.0949	3.4729	2.7654	4.9801	4.8718	4.5383	4.3030	3.0514	4.1273	3.7701	3.0514	2.1738	1.7631	1.7716		3.7008	4.3599	3.7978	3.0650	2.5883	3.7978
H21	3.5459	2.1764	4.0807	4.0807	4.7648	2.6932	1.0967	2.6932	5.1174	3.7701	4.3030	5.1174	4.3030	3.7701	5.6644	4.9801	4.9801	2.4284	3.0650	3.7008		1.7631	1.7631	2.4284	3.7008	3.0650
H22	2.8735	2.2086	2.7693	3.4760	4.3048	3.4729	1.0949	2.7654	3.7701	2.1738	3.0514	4.3030	4.1273	3.0514	4.9801	4.5383	4.8718	3.7008	3.7978	4.3599	1.7631		1.7716	3.0650	3.7978	2.5883
H23	2.8735	2.2086	3.4760	2.7693	4.3048	2.7654	1.0949	3.4729	4.3030	3.0514	4.1273	3.7701	3.0514	2.1738	4.9801	4.8718	4.5383	3.0650	2.5883	3.7978	1.7631	1.7716		3.7008	4.3599	3.7978
H24	3.5459	2.1764	4.0807	4.7648	4.0807	2.6932	2.6932	1.0967	5.1174	4.3030	3.7701	5.6644	4.9801	4.9801	5.1174	3.7701	4.3030	2.4284	3.7008	3.0650	2.4284	3.0650	3.7008		1.7631	1.7631
H25	2.8735	2.2086	3.4760	4.3048	2.7693	2.7654	3.4729	1.0949	4.3030	4.1273	3.0514	4.9801	4.5383	4.8718	3.7701	2.1738	3.0514	3.0650	3.7978	2.5883	3.7008	3.7978	4.3599	1.7631		1.7716
H26	2.8735	2.2086	2.7693	4.3048	3.4760	3.4729	2.7654	1.0949	3.7701	3.0514	2.1738	4.9801	4.8718	4.5383	4.3030	3.0514	4.1273	3.7008	4.3599	3.7978	3.0650	2.5883	3.7978	1.7631	1.7716

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.566	C1	C2	C7	111.566
C1	C2	C8	111.566	C1	C3	H9	109.664
C1	C3	H10	112.330	C1	C3	H11	112.330
C1	C4	H12	109.664	C1	C4	H13	112.330
C1	C4	H14	112.330	C1	C5	H15	109.664
C1	C5	H16	112.330	C1	C5	H17	112.330
C2	C1	C3	111.566	C2	C1	C4	111.566
C2	C1	C5	111.566	C2	C6	H18	109.664
C2	C6	H19	112.330	C2	C6	H20	112.330
C2	C7	H21	109.664	C2	C7	H22	112.330
C2	C7	H23	112.330	C2	C8	H24	109.664
C2	C8	H25	112.330	C2	C8	H26	112.330
C3	C1	C4	107.297	C3	C1	C5	107.297
C4	C1	C5	107.297	C6	C2	C7	107.297
C6	C2	C8	107.297	C7	C2	C8	107.297
H9	C3	H10	107.122	H9	C3	H11	107.122
H10	C3	H11	108.007	H12	C4	H13	107.122
H12	C4	H14	107.122	H13	C4	H14	108.007
H15	C5	H16	107.122	H15	C5	H17	107.122
H16	C5	H17	108.007	H18	C6	H19	107.122
H18	C6	H20	107.122	H19	C6	H20	108.007
H21	C7	H22	107.122	H21	C7	H23	107.122
H22	C7	H23	108.007	H24	C8	H25	107.122
H24	C8	H26	107.122	H25	C8	H26	108.007

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.113
2	C	0.113
3	C	-0.457
4	C	-0.457
5	C	-0.457
6	C	-0.457
7	C	-0.457
8	C	-0.457
9	H	0.136
10	H	0.142
11	H	0.142
12	H	0.136
13	H	0.142
14	H	0.142
15	H	0.136
16	H	0.142
17	H	0.142
18	H	0.136
19	H	0.142
20	H	0.142
21	H	0.136
22	H	0.142
23	H	0.142
24	H	0.136
25	H	0.142
26	H	0.142

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	-55.197	0.000	0.000
y	0.000	-55.197	0.000
z	0.000	0.000	-54.937

Traceless
	x	y	z
x	-0.130	0.000	0.000
y	0.000	-0.130	0.000
z	0.000	0.000	0.260

Polar
3z²-r²	0.520
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	12.078	0.000	0.000
y	0.000	12.079	0.000
z	0.000	0.000	13.279

<r²> (average value of r²) Å²

<r²>	302.894
(<r²>)^1/2	17.404

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

using model chemistry: B3LYP/6-31G*

States and conformations

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

using model chemistry: B3LYP/6-31G*

States and conformations

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