CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-313.613530
Energy at 298.15K
HF Energy	-313.613530
Nuclear repulsion energy	437.277084

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3142	3017	0.00
2	A_1g	3076	2954	0.00
3	A_1g	1580	1517	0.00
4	A_1g	1477	1418	0.00
5	A_1g	1322	1270	0.00
6	A_1g	915	879	0.00
7	A_1g	655	629	0.00
8	A_1g	396	380	0.00
9	A_1u	3160	3035	0.00
10	A_1u	1564	1502	0.00
11	A_1u	987	948	0.00
12	A_1u	306	294	0.00
13	A_1u	87i	84i	0.00
14	A_2g	3148	3023	0.00
15	A_2g	1525	1464	0.00
16	A_2g	972	933	0.00
17	A_2g	169	162	0.00
18	A_2u	3139	3015	118.31
19	A_2u	3068	2947	38.58
20	A_2u	1578	1515	41.80
21	A_2u	1455	1397	41.56
22	A_2u	1241	1192	41.37
23	A_2u	810	778	5.78
24	A_2u	482	463	0.87
25	E_g	3161	3036	0.00
25	E_g	3161	3036	0.00
26	E_g	3130	3006	0.00
26	E_g	3130	3006	0.00
27	E_g	3064	2942	0.00
27	E_g	3064	2942	0.00
28	E_g	1584	1521	0.00
28	E_g	1584	1521	0.00
29	E_g	1544	1483	0.00
29	E_g	1544	1483	0.00
30	E_g	1430	1373	0.00
30	E_g	1430	1373	0.00
31	E_g	1295	1244	0.00
31	E_g	1295	1244	0.00
32	E_g	1091	1048	0.00
32	E_g	1091	1048	0.00
33	E_g	951	913	0.00
33	E_g	951	913	0.00
34	E_g	471	453	0.00
34	E_g	471	453	0.00
35	E_g	403	387	0.00
35	E_g	403	387	0.00
36	E_g	236	227	0.00
36	E_g	236	227	0.00
37	E_u	3158	3032	80.90
37	E_u	3158	3032	80.89
38	E_u	3133	3009	3.64
38	E_u	3133	3009	3.63
39	E_u	3066	2944	34.88
39	E_u	3066	2944	34.88
40	E_u	1565	1503	18.84
40	E_u	1565	1503	18.84
41	E_u	1539	1478	1.30
41	E_u	1539	1478	1.30
42	E_u	1442	1385	33.83
42	E_u	1442	1385	33.83
43	E_u	1238	1189	8.72
43	E_u	1238	1189	8.73
44	E_u	1044	1003	0.35
44	E_u	1044	1003	0.35
45	E_u	959	921	3.04
45	E_u	959	921	3.04
46	E_u	387	372	0.33
46	E_u	387	372	0.33
47	E_u	319	306	0.00
47	E_u	319	306	0.00
48	E_u	244	235	0.02
48	E_u	244	235	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54492.4 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 52334.5 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 PBE1PBE/3-21G

A	B	C
0.07748	0.05542	0.05542

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.786
C2	0.000	0.000	-0.786
C3	0.000	1.436	1.350
C4	-1.243	-0.718	1.350
C5	1.243	-0.718	1.350
C6	0.000	-1.436	-1.350
C7	-1.243	0.718	-1.350
C8	1.243	0.718	-1.350
H9	0.000	1.389	2.447
H10	-0.891	1.990	1.038
H11	0.891	1.990	1.038
H12	-1.203	-0.695	2.447
H13	-1.278	-1.767	1.038
H14	-2.169	-0.223	1.038
H15	1.203	-0.695	2.447
H16	2.169	-0.223	1.038
H17	1.278	-1.767	1.038
H18	0.000	-1.389	-2.447
H19	-0.891	-1.990	-1.038
H20	0.891	-1.990	-1.038
H21	-1.203	0.695	-2.447
H22	-1.278	1.767	-1.038
H23	-2.169	0.223	-1.038
H24	1.203	0.695	-2.447
H25	2.169	0.223	-1.038
H26	1.278	1.767	-1.038

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		1.5728	1.5424	1.5424	1.5424	2.5742	2.5742	2.5742	2.1653	2.1953	2.1953	2.1653	2.1953	2.1953	2.1653	2.1953	2.1953	3.5194	2.8433	2.8433	3.5194	2.8433	2.8433	3.5194	2.8433	2.8433
C2	1.5728		2.5742	2.5742	2.5742	1.5424	1.5424	1.5424	3.5194	2.8433	2.8433	3.5194	2.8433	2.8433	3.5194	2.8433	2.8433	2.1653	2.1953	2.1953	2.1653	2.1953	2.1953	2.1653	2.1953	2.1953
C3	1.5424	2.5742		2.4865	2.4865	3.9418	3.0586	3.0586	1.0977	1.0955	1.0955	2.6812	3.4624	2.7486	2.6812	2.7486	3.4624	4.7330	4.2703	4.2703	4.0519	2.7289	3.4468	4.0519	3.4468	2.7289
C4	1.5424	2.5742	2.4865		2.4865	3.0586	3.0586	3.9418	2.6812	2.7486	3.4624	1.0977	1.0955	1.0955	2.6812	3.4624	2.7486	4.0519	2.7289	3.4468	4.0519	3.4468	2.7289	4.7330	4.2703	4.2703
C5	1.5424	2.5742	2.4865	2.4865		3.0586	3.9418	3.0586	2.6812	3.4624	2.7486	2.6812	2.7486	3.4624	1.0977	1.0955	1.0955	4.0519	3.4468	2.7289	4.7330	4.2703	4.2703	4.0519	2.7289	3.4468
C6	2.5742	1.5424	3.9418	3.0586	3.0586		2.4865	2.4865	4.7330	4.2703	4.2703	4.0519	2.7289	3.4468	4.0519	3.4468	2.7289	1.0977	1.0955	1.0955	2.6812	3.4624	2.7486	2.6812	2.7486	3.4624
C7	2.5742	1.5424	3.0586	3.0586	3.9418	2.4865		2.4865	4.0519	2.7289	3.4468	4.0519	3.4468	2.7289	4.7330	4.2703	4.2703	2.6812	2.7486	3.4624	1.0977	1.0955	1.0955	2.6812	3.4624	2.7486
C8	2.5742	1.5424	3.0586	3.9418	3.0586	2.4865	2.4865		4.0519	3.4468	2.7289	4.7330	4.2703	4.2703	4.0519	2.7289	3.4468	2.6812	3.4624	2.7486	2.6812	2.7486	3.4624	1.0977	1.0955	1.0955
H9	2.1653	3.5194	1.0977	2.6812	2.6812	4.7330	4.0519	4.0519		1.7725	1.7725	2.4066	3.6855	3.0483	2.4066	3.0483	3.6855	5.6281	4.9359	4.9359	5.0877	3.7311	4.2676	5.0877	4.2676	3.7311
H10	2.1953	2.8433	1.0955	2.7486	3.4624	4.2703	2.7289	3.4468	1.7725		1.7829	3.0483	3.7773	2.5558	3.6855	3.7773	4.3387	4.9359	4.4893	4.8304	3.7311	2.1233	3.0108	4.2676	4.0989	3.0108
H11	2.1953	2.8433	1.0955	3.4624	2.7486	4.2703	3.4468	2.7289	1.7725	1.7829		3.6855	4.3387	3.7773	3.0483	2.5558	3.7773	4.9359	4.8304	4.4893	4.2676	3.0108	4.0989	3.7311	3.0108	2.1233
H12	2.1653	3.5194	2.6812	1.0977	2.6812	4.0519	4.0519	4.7330	2.4066	3.0483	3.6855		1.7725	1.7725	2.4066	3.6855	3.0483	5.0877	3.7311	4.2676	5.0877	4.2676	3.7311	5.6281	4.9359	4.9359
H13	2.1953	2.8433	3.4624	1.0955	2.7486	2.7289	3.4468	4.2703	3.6855	3.7773	4.3387	1.7725		1.7829	3.0483	3.7773	2.5558	3.7311	2.1233	3.0108	4.2676	4.0989	3.0108	4.9359	4.4893	4.8304
H14	2.1953	2.8433	2.7486	1.0955	3.4624	3.4468	2.7289	4.2703	3.0483	2.5558	3.7773	1.7725	1.7829		3.6855	4.3387	3.7773	4.2676	3.0108	4.0989	3.7311	3.0108	2.1233	4.9359	4.8304	4.4893
H15	2.1653	3.5194	2.6812	2.6812	1.0977	4.0519	4.7330	4.0519	2.4066	3.6855	3.0483	2.4066	3.0483	3.6855		1.7725	1.7725	5.0877	4.2676	3.7311	5.6281	4.9359	4.9359	5.0877	3.7311	4.2676
H16	2.1953	2.8433	2.7486	3.4624	1.0955	3.4468	4.2703	2.7289	3.0483	3.7773	2.5558	3.6855	3.7773	4.3387	1.7725		1.7829	4.2676	4.0989	3.0108	4.9359	4.4893	4.8304	3.7311	2.1233	3.0108
H17	2.1953	2.8433	3.4624	2.7486	1.0955	2.7289	4.2703	3.4468	3.6855	4.3387	3.7773	3.0483	2.5558	3.7773	1.7725	1.7829		3.7311	3.0108	2.1233	4.9359	4.8304	4.4893	4.2676	3.0108	4.0989
H18	3.5194	2.1653	4.7330	4.0519	4.0519	1.0977	2.6812	2.6812	5.6281	4.9359	4.9359	5.0877	3.7311	4.2676	5.0877	4.2676	3.7311		1.7725	1.7725	2.4066	3.6855	3.0483	2.4066	3.0483	3.6855
H19	2.8433	2.1953	4.2703	2.7289	3.4468	1.0955	2.7486	3.4624	4.9359	4.4893	4.8304	3.7311	2.1233	3.0108	4.2676	4.0989	3.0108	1.7725		1.7829	3.0483	3.7773	2.5558	3.6855	3.7773	4.3387
H20	2.8433	2.1953	4.2703	3.4468	2.7289	1.0955	3.4624	2.7486	4.9359	4.8304	4.4893	4.2676	3.0108	4.0989	3.7311	3.0108	2.1233	1.7725	1.7829		3.6855	4.3387	3.7773	3.0483	2.5558	3.7773
H21	3.5194	2.1653	4.0519	4.0519	4.7330	2.6812	1.0977	2.6812	5.0877	3.7311	4.2676	5.0877	4.2676	3.7311	5.6281	4.9359	4.9359	2.4066	3.0483	3.6855		1.7725	1.7725	2.4066	3.6855	3.0483
H22	2.8433	2.1953	2.7289	3.4468	4.2703	3.4624	1.0955	2.7486	3.7311	2.1233	3.0108	4.2676	4.0989	3.0108	4.9359	4.4893	4.8304	3.6855	3.7773	4.3387	1.7725		1.7829	3.0483	3.7773	2.5558
H23	2.8433	2.1953	3.4468	2.7289	4.2703	2.7486	1.0955	3.4624	4.2676	3.0108	4.0989	3.7311	3.0108	2.1233	4.9359	4.8304	4.4893	3.0483	2.5558	3.7773	1.7725	1.7829		3.6855	4.3387	3.7773
H24	3.5194	2.1653	4.0519	4.7330	4.0519	2.6812	2.6812	1.0977	5.0877	4.2676	3.7311	5.6281	4.9359	4.9359	5.0877	3.7311	4.2676	2.4066	3.6855	3.0483	2.4066	3.0483	3.6855		1.7725	1.7725
H25	2.8433	2.1953	3.4468	4.2703	2.7289	2.7486	3.4624	1.0955	4.2676	4.0989	3.0108	4.9359	4.4893	4.8304	3.7311	2.1233	3.0108	3.0483	3.7773	2.5558	3.6855	3.7773	4.3387	1.7725		1.7829
H26	2.8433	2.1953	2.7289	4.2703	3.4468	3.4624	2.7486	1.0955	3.7311	3.0108	2.1233	4.9359	4.8304	4.4893	4.2676	3.0108	4.0989	3.6855	4.3387	3.7773	3.0483	2.5558	3.7773	1.7725	1.7829

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.447	C1	C2	C7	111.447
C1	C2	C8	111.447	C1	C3	H9	109.038
C1	C3	H10	111.533	C1	C3	H11	111.533
C1	C4	H12	109.038	C1	C4	H13	111.533
C1	C4	H14	111.533	C1	C5	H15	109.038
C1	C5	H16	111.533	C1	C5	H17	111.533
C2	C1	C3	111.447	C2	C1	C4	111.447
C2	C1	C5	111.447	C2	C6	H18	109.038
C2	C6	H19	111.533	C2	C6	H20	111.533
C2	C7	H21	109.038	C2	C7	H22	111.533
C2	C7	H23	111.533	C2	C8	H24	109.038
C2	C8	H25	111.533	C2	C8	H26	111.533
C3	C1	C4	107.425	C3	C1	C5	107.425
C4	C1	C5	107.425	C6	C2	C7	107.425
C6	C2	C8	107.425	C7	C2	C8	107.425
H9	C3	H10	107.834	H9	C3	H11	107.834
H10	C3	H11	108.931	H12	C4	H13	107.834
H12	C4	H14	107.834	H13	C4	H14	108.931
H15	C5	H16	107.834	H15	C5	H17	107.834
H16	C5	H17	108.931	H18	C6	H19	107.834
H18	C6	H20	107.834	H19	C6	H20	108.931
H21	C7	H22	107.834	H21	C7	H23	107.834
H22	C7	H23	108.931	H24	C8	H25	107.834
H24	C8	H26	107.834	H25	C8	H26	108.931

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.154
3	C	-0.575
4	C	-0.575
5	C	-0.575
6	C	-0.575
7	C	-0.575
8	C	-0.575
9	H	0.207
10	H	0.210
11	H	0.210
12	H	0.207
13	H	0.210
14	H	0.210
15	H	0.207
16	H	0.210
17	H	0.210
18	H	0.207
19	H	0.210
20	H	0.210
21	H	0.207
22	H	0.210
23	H	0.210
24	H	0.207
25	H	0.210
26	H	0.210

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	-54.918	0.000	0.000
y	0.000	-54.918	0.000
z	0.000	0.000	-54.510

Traceless
	x	y	z
x	-0.204	0.000	0.000
y	0.000	-0.204	0.000
z	0.000	0.000	0.409

Polar
3z²-r²	0.817
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	11.363	0.000	0.000
y	0.000	11.363	-0.000
z	0.000	-0.000	12.524

<r²> (average value of r²) Å²

<r²>	298.988
(<r²>)^1/2	17.291

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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

using model chemistry: PBE1PBE/3-21G

States and conformations

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