CCCBDB calculation results Page

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

Energy calculated at LSDA/6-31G

	hartrees
Energy at 0K	-313.878124
Energy at 298.15K
HF Energy	-313.878124
Nuclear repulsion energy	439.232845

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 LSDA/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3067	3005	0.00
2	A_1g	2987	2926	0.00
3	A_1g	1491	1461	0.00
4	A_1g	1404	1376	0.00
5	A_1g	1277	1251	0.00
6	A_1g	890	872	0.00
7	A_1g	655	642	0.00
8	A_1g	398	390	0.00
9	A_1u	3081	3018	0.00
10	A_1u	1471	1441	0.00
11	A_1u	937	918	0.00
12	A_1u	288	282	0.00
13	A_1u	98i	96i	0.00
14	A_2g	3074	3011	0.00
15	A_2g	1431	1402	0.00
16	A_2g	926	907	0.00
17	A_2g	126	124	0.00
18	A_2u	3068	3006	117.85
19	A_2u	2981	2920	40.67
20	A_2u	1489	1458	51.27
21	A_2u	1382	1354	63.90
22	A_2u	1202	1177	34.20
23	A_2u	816	799	10.59
24	A_2u	471	461	0.90
25	E_g	3083	3021	0.00
25	E_g	3083	3021	0.00
26	E_g	3060	2998	0.00
26	E_g	3060	2998	0.00
27	E_g	2977	2917	0.00
27	E_g	2977	2917	0.00
28	E_g	1494	1464	0.00
28	E_g	1494	1464	0.00
29	E_g	1455	1426	0.00
29	E_g	1455	1426	0.00
30	E_g	1360	1332	0.00
30	E_g	1360	1332	0.00
31	E_g	1279	1253	0.00
31	E_g	1279	1253	0.00
32	E_g	1037	1016	0.00
32	E_g	1037	1016	0.00
33	E_g	930	911	0.00
33	E_g	930	911	0.00
34	E_g	465	456	0.00
34	E_g	465	456	0.00
35	E_g	388	380	0.00
35	E_g	388	380	0.00
36	E_g	214	210	0.00
36	E_g	214	210	0.00
37	E_u	3081	3019	77.37
37	E_u	3081	3019	77.36
38	E_u	3062	3000	4.49
38	E_u	3062	3000	4.49
39	E_u	2978	2918	49.88
39	E_u	2978	2918	49.86
40	E_u	1475	1446	22.67
40	E_u	1475	1446	22.67
41	E_u	1448	1419	1.93
41	E_u	1448	1419	1.94
42	E_u	1371	1343	44.30
42	E_u	1371	1343	44.30
43	E_u	1219	1194	5.75
43	E_u	1219	1194	5.76
44	E_u	993	973	0.03
44	E_u	993	973	0.03
45	E_u	944	924	4.24
45	E_u	944	924	4.24
46	E_u	380	372	0.15
46	E_u	380	372	0.15
47	E_u	316	309	0.03
47	E_u	316	309	0.03
48	E_u	218	213	0.02
48	E_u	218	213	0.02

Unscaled Zero Point Vibrational Energy (zpe) 52634.0 cm^-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 51565.5 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 LSDA/6-31G

A	B	C
0.07815	0.05627	0.05627

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

Geometric Data calculated at LSDA/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
C3	0.000	1.426	1.335
C4	-1.235	-0.713	1.335
C5	1.235	-0.713	1.335
C6	0.000	-1.426	-1.335
C7	-1.235	0.713	-1.335
C8	1.235	0.713	-1.335
H9	0.000	1.395	2.441
H10	-0.896	1.989	1.019
H11	0.896	1.989	1.019
H12	-1.208	-0.697	2.441
H13	-1.275	-1.771	1.019
H14	-2.171	-0.219	1.019
H15	1.208	-0.697	2.441
H16	2.171	-0.219	1.019
H17	1.275	-1.771	1.019
H18	0.000	-1.395	-2.441
H19	-0.896	-1.989	-1.019
H20	0.896	-1.989	-1.019
H21	-1.208	0.697	-2.441
H22	-1.275	1.771	-1.019
H23	-2.171	0.219	-1.019
H24	1.208	0.697	-2.441
H25	2.171	0.219	-1.019
H26	1.275	1.771	-1.019

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		1.5704	1.5282	1.5282	1.5282	2.5552	2.5552	2.5552	2.1648	2.1944	2.1944	2.1648	2.1944	2.1944	2.1648	2.1944	2.1944	3.5146	2.8313	2.8313	3.5146	2.8313	2.8313	3.5146	2.8313	2.8313
C2	1.5704		2.5552	2.5552	2.5552	1.5282	1.5282	1.5282	3.5146	2.8313	2.8313	3.5146	2.8313	2.8313	3.5146	2.8313	2.8313	2.1648	2.1944	2.1944	2.1648	2.1944	2.1944	2.1648	2.1944	2.1944
C3	1.5282	2.5552		2.4696	2.4696	3.9068	3.0272	3.0272	1.1062	1.1048	1.1048	2.6812	3.4559	2.7418	2.6812	2.7418	3.4559	4.7132	4.2438	4.2438	4.0309	2.6994	3.4223	4.0309	3.4223	2.6994
C4	1.5282	2.5552	2.4696		2.4696	3.0272	3.0272	3.9068	2.6812	2.7418	3.4559	1.1062	1.1048	1.1048	2.6812	3.4559	2.7418	4.0309	2.6994	3.4223	4.0309	3.4223	2.6994	4.7132	4.2438	4.2438
C5	1.5282	2.5552	2.4696	2.4696		3.0272	3.9068	3.0272	2.6812	3.4559	2.7418	2.6812	2.7418	3.4559	1.1062	1.1048	1.1048	4.0309	3.4223	2.6994	4.7132	4.2438	4.2438	4.0309	2.6994	3.4223
C6	2.5552	1.5282	3.9068	3.0272	3.0272		2.4696	2.4696	4.7132	4.2438	4.2438	4.0309	2.6994	3.4223	4.0309	3.4223	2.6994	1.1062	1.1048	1.1048	2.6812	3.4559	2.7418	2.6812	2.7418	3.4559
C7	2.5552	1.5282	3.0272	3.0272	3.9068	2.4696		2.4696	4.0309	2.6994	3.4223	4.0309	3.4223	2.6994	4.7132	4.2438	4.2438	2.6812	2.7418	3.4559	1.1062	1.1048	1.1048	2.6812	3.4559	2.7418
C8	2.5552	1.5282	3.0272	3.9068	3.0272	2.4696	2.4696		4.0309	3.4223	2.6994	4.7132	4.2438	4.2438	4.0309	2.6994	3.4223	2.6812	3.4559	2.7418	2.6812	2.7418	3.4559	1.1062	1.1048	1.1048
H9	2.1648	3.5146	1.1062	2.6812	2.6812	4.7132	4.0309	4.0309		1.7828	1.7828	2.4156	3.6968	3.0558	2.4156	3.0558	3.6968	5.6225	4.9220	4.9220	5.0771	3.7065	4.2505	5.0771	4.2505	3.7065
H10	2.1944	2.8313	1.1048	2.7418	3.4559	4.2438	2.6994	3.4223	1.7828		1.7920	3.0558	3.7792	2.5499	3.6968	3.7792	4.3419	4.9220	4.4706	4.8163	3.7065	2.0845	2.9857	4.2505	4.0860	2.9857
H11	2.1944	2.8313	1.1048	3.4559	2.7418	4.2438	3.4223	2.6994	1.7828	1.7920		3.6968	4.3419	3.7792	3.0558	2.5499	3.7792	4.9220	4.8163	4.4706	4.2505	2.9857	4.0860	3.7065	2.9857	2.0845
H12	2.1648	3.5146	2.6812	1.1062	2.6812	4.0309	4.0309	4.7132	2.4156	3.0558	3.6968		1.7828	1.7828	2.4156	3.6968	3.0558	5.0771	3.7065	4.2505	5.0771	4.2505	3.7065	5.6225	4.9220	4.9220
H13	2.1944	2.8313	3.4559	1.1048	2.7418	2.6994	3.4223	4.2438	3.6968	3.7792	4.3419	1.7828		1.7920	3.0558	3.7792	2.5499	3.7065	2.0845	2.9857	4.2505	4.0860	2.9857	4.9220	4.4706	4.8163
H14	2.1944	2.8313	2.7418	1.1048	3.4559	3.4223	2.6994	4.2438	3.0558	2.5499	3.7792	1.7828	1.7920		3.6968	4.3419	3.7792	4.2505	2.9857	4.0860	3.7065	2.9857	2.0845	4.9220	4.8163	4.4706
H15	2.1648	3.5146	2.6812	2.6812	1.1062	4.0309	4.7132	4.0309	2.4156	3.6968	3.0558	2.4156	3.0558	3.6968		1.7828	1.7828	5.0771	4.2505	3.7065	5.6225	4.9220	4.9220	5.0771	3.7065	4.2505
H16	2.1944	2.8313	2.7418	3.4559	1.1048	3.4223	4.2438	2.6994	3.0558	3.7792	2.5499	3.6968	3.7792	4.3419	1.7828		1.7920	4.2505	4.0860	2.9857	4.9220	4.4706	4.8163	3.7065	2.0845	2.9857
H17	2.1944	2.8313	3.4559	2.7418	1.1048	2.6994	4.2438	3.4223	3.6968	4.3419	3.7792	3.0558	2.5499	3.7792	1.7828	1.7920		3.7065	2.9857	2.0845	4.9220	4.8163	4.4706	4.2505	2.9857	4.0860
H18	3.5146	2.1648	4.7132	4.0309	4.0309	1.1062	2.6812	2.6812	5.6225	4.9220	4.9220	5.0771	3.7065	4.2505	5.0771	4.2505	3.7065		1.7828	1.7828	2.4156	3.6968	3.0558	2.4156	3.0558	3.6968
H19	2.8313	2.1944	4.2438	2.6994	3.4223	1.1048	2.7418	3.4559	4.9220	4.4706	4.8163	3.7065	2.0845	2.9857	4.2505	4.0860	2.9857	1.7828		1.7920	3.0558	3.7792	2.5499	3.6968	3.7792	4.3419
H20	2.8313	2.1944	4.2438	3.4223	2.6994	1.1048	3.4559	2.7418	4.9220	4.8163	4.4706	4.2505	2.9857	4.0860	3.7065	2.9857	2.0845	1.7828	1.7920		3.6968	4.3419	3.7792	3.0558	2.5499	3.7792
H21	3.5146	2.1648	4.0309	4.0309	4.7132	2.6812	1.1062	2.6812	5.0771	3.7065	4.2505	5.0771	4.2505	3.7065	5.6225	4.9220	4.9220	2.4156	3.0558	3.6968		1.7828	1.7828	2.4156	3.6968	3.0558
H22	2.8313	2.1944	2.6994	3.4223	4.2438	3.4559	1.1048	2.7418	3.7065	2.0845	2.9857	4.2505	4.0860	2.9857	4.9220	4.4706	4.8163	3.6968	3.7792	4.3419	1.7828		1.7920	3.0558	3.7792	2.5499
H23	2.8313	2.1944	3.4223	2.6994	4.2438	2.7418	1.1048	3.4559	4.2505	2.9857	4.0860	3.7065	2.9857	2.0845	4.9220	4.8163	4.4706	3.0558	2.5499	3.7792	1.7828	1.7920		3.6968	4.3419	3.7792
H24	3.5146	2.1648	4.0309	4.7132	4.0309	2.6812	2.6812	1.1062	5.0771	4.2505	3.7065	5.6225	4.9220	4.9220	5.0771	3.7065	4.2505	2.4156	3.6968	3.0558	2.4156	3.0558	3.6968		1.7828	1.7828
H25	2.8313	2.1944	3.4223	4.2438	2.6994	2.7418	3.4559	1.1048	4.2505	4.0860	2.9857	4.9220	4.4706	4.8163	3.7065	2.0845	2.9857	3.0558	3.7792	2.5499	3.6968	3.7792	4.3419	1.7828		1.7920
H26	2.8313	2.1944	2.6994	4.2438	3.4223	3.4559	2.7418	1.1048	3.7065	2.9857	2.0845	4.9220	4.8163	4.4706	4.2505	2.9857	4.0860	3.6968	4.3419	3.7792	3.0558	2.5499	3.7792	1.7828	1.7920

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.093	C1	C2	C7	111.093
C1	C2	C8	111.093	C1	C3	H9	109.478
C1	C3	H10	111.903	C1	C3	H11	111.903
C1	C4	H12	109.478	C1	C4	H13	111.903
C1	C4	H14	111.903	C1	C5	H15	109.478
C1	C5	H16	111.903	C1	C5	H17	111.903
C2	C1	C3	111.093	C2	C1	C4	111.093
C2	C1	C5	111.093	C2	C6	H18	109.478
C2	C6	H19	111.903	C2	C6	H20	111.903
C2	C7	H21	109.478	C2	C7	H22	111.903
C2	C7	H23	111.903	C2	C8	H24	109.478
C2	C8	H25	111.903	C2	C8	H26	111.903
C3	C1	C4	107.801	C3	C1	C5	107.801
C4	C1	C5	107.801	C6	C2	C7	107.801
C6	C2	C8	107.801	C7	C2	C8	107.801
H9	C3	H10	107.484	H9	C3	H11	107.484
H10	C3	H11	108.396	H12	C4	H13	107.484
H12	C4	H14	107.484	H13	C4	H14	108.396
H15	C5	H16	107.484	H15	C5	H17	107.484
H16	C5	H17	108.396	H18	C6	H19	107.484
H18	C6	H20	107.484	H19	C6	H20	108.396
H21	C7	H22	107.484	H21	C7	H23	107.484
H22	C7	H23	108.396	H24	C8	H25	107.484
H24	C8	H26	107.484	H25	C8	H26	108.396

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.078
2	C	0.078
3	C	-0.492
4	C	-0.492
5	C	-0.492
6	C	-0.492
7	C	-0.492
8	C	-0.492
9	H	0.153
10	H	0.156
11	H	0.156
12	H	0.153
13	H	0.156
14	H	0.156
15	H	0.153
16	H	0.156
17	H	0.156
18	H	0.153
19	H	0.156
20	H	0.156
21	H	0.153
22	H	0.156
23	H	0.156
24	H	0.153
25	H	0.156
26	H	0.156

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	-55.239	0.000	0.000
y	0.000	-55.239	0.000
z	0.000	0.000	-54.739

Traceless
	x	y	z
x	-0.250	0.000	0.000
y	0.000	-0.250	0.000
z	0.000	0.000	0.500

Polar
3z²-r²	1.001
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	12.294	0.000	0.000
y	0.000	12.294	-0.000
z	0.000	-0.000	13.670

<r²> (average value of r²) Å²

<r²>	296.170
(<r²>)^1/2	17.210

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

using model chemistry: LSDA/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: LSDA/6-31G

States and conformations

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