CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31G

	hartrees
Energy at 0K	-315.425277
Energy at 298.15K
HF Energy	-315.425277
Nuclear repulsion energy	437.267587

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 B1B95/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3153	3007	0.00
2	A_1g	3079	2937	0.00
3	A_1g	1570	1497	0.00
4	A_1g	1484	1416	0.00
5	A_1g	1325	1263	0.00
6	A_1g	920	877	0.00
7	A_1g	657	627	0.00
8	A_1g	417	398	0.00
9	A_1u	3176	3029	0.00
10	A_1u	1568	1495	0.00
11	A_1u	993	947	0.00
12	A_1u	340	324	0.00
13	A_1u	107i	102i	0.00
14	A_2g	3158	3011	0.00
15	A_2g	1519	1449	0.00
16	A_2g	971	926	0.00
17	A_2g	162	155	0.00
18	A_2u	3149	3003	163.42
19	A_2u	3070	2928	58.94
20	A_2u	1560	1488	41.99
21	A_2u	1461	1393	32.48
22	A_2u	1246	1188	30.94
23	A_2u	820	782	3.76
24	A_2u	492	469	0.05
25	E_g	3175	3028	0.00
25	E_g	3175	3028	0.00
26	E_g	3141	2996	0.00
26	E_g	3141	2996	0.00
27	E_g	3068	2926	0.00
27	E_g	3068	2926	0.00
28	E_g	1587	1513	0.00
28	E_g	1587	1513	0.00
29	E_g	1531	1460	0.00
29	E_g	1531	1460	0.00
30	E_g	1438	1371	0.00
30	E_g	1438	1371	0.00
31	E_g	1304	1244	0.00
31	E_g	1304	1244	0.00
32	E_g	1096	1045	0.00
32	E_g	1096	1045	0.00
33	E_g	956	911	0.00
33	E_g	956	911	0.00
34	E_g	477	455	0.00
34	E_g	477	455	0.00
35	E_g	430	410	0.00
35	E_g	430	410	0.00
36	E_g	224	214	0.00
36	E_g	224	214	0.00
37	E_u	3169	3022	111.62
37	E_u	3169	3022	111.83
38	E_u	3145	2999	2.13
38	E_u	3145	2999	2.15
39	E_u	3070	2928	50.16
39	E_u	3070	2928	50.02
40	E_u	1564	1492	15.96
40	E_u	1564	1492	15.98
41	E_u	1530	1459	1.32
41	E_u	1530	1459	1.32
42	E_u	1452	1384	21.64
42	E_u	1452	1384	21.62
43	E_u	1241	1184	7.80
43	E_u	1241	1184	7.78
44	E_u	1051	1002	0.80
44	E_u	1051	1002	0.80
45	E_u	965	921	2.07
45	E_u	965	921	2.06
46	E_u	400	382	0.18
46	E_u	400	382	0.18
47	E_u	330	315	0.01
47	E_u	330	315	0.01
48	E_u	238	227	0.03
48	E_u	238	227	0.03

Unscaled Zero Point Vibrational Energy (zpe) 54672.1 cm^-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 52140.8 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 B1B95/6-31G

A	B	C
0.07759	0.05531	0.05531

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

Geometric Data calculated at B1B95/6-31G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
C3	0.000	1.433	1.353
C4	-1.241	-0.717	1.353
C5	1.241	-0.717	1.353
C6	0.000	-1.433	-1.353
C7	-1.241	0.717	-1.353
C8	1.241	0.717	-1.353
H9	0.000	1.393	2.447
H10	-0.887	1.994	1.047
H11	0.887	1.994	1.047
H12	-1.206	-0.697	2.447
H13	-1.283	-1.765	1.047
H14	-2.170	-0.229	1.047
H15	1.206	-0.697	2.447
H16	2.170	-0.229	1.047
H17	1.283	-1.765	1.047
H18	0.000	-1.393	-2.447
H19	-0.887	-1.994	-1.047
H20	0.887	-1.994	-1.047
H21	-1.206	0.697	-2.447
H22	-1.283	1.765	-1.047
H23	-2.170	0.229	-1.047
H24	1.206	0.697	-2.447
H25	2.170	0.229	-1.047
H26	1.283	1.765	-1.047

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		1.5804	1.5398	1.5398	1.5398	2.5781	2.5781	2.5781	2.1643	2.1972	2.1972	2.1643	2.1972	2.1972	2.1643	2.1972	2.1972	3.5239	2.8526	2.8526	3.5239	2.8526	2.8526	3.5239	2.8526	2.8526
C2	1.5804		2.5781	2.5781	2.5781	1.5398	1.5398	1.5398	3.5239	2.8526	2.8526	3.5239	2.8526	2.8526	3.5239	2.8526	2.8526	2.1643	2.1972	2.1972	2.1643	2.1972	2.1972	2.1643	2.1972	2.1972
C3	1.5398	2.5781		2.4827	2.4827	3.9417	3.0616	3.0616	1.0947	1.0925	1.0925	2.6812	3.4596	2.7507	2.6812	2.7507	3.4596	4.7353	4.2768	4.2768	4.0538	2.7415	3.4523	4.0538	3.4523	2.7415
C4	1.5398	2.5781	2.4827		2.4827	3.0616	3.0616	3.9417	2.6812	2.7507	3.4596	1.0947	1.0925	1.0925	2.6812	3.4596	2.7507	4.0538	2.7415	3.4523	4.0538	3.4523	2.7415	4.7353	4.2768	4.2768
C5	1.5398	2.5781	2.4827	2.4827		3.0616	3.9417	3.0616	2.6812	3.4596	2.7507	2.6812	2.7507	3.4596	1.0947	1.0925	1.0925	4.0538	3.4523	2.7415	4.7353	4.2768	4.2768	4.0538	2.7415	3.4523
C6	2.5781	1.5398	3.9417	3.0616	3.0616		2.4827	2.4827	4.7353	4.2768	4.2768	4.0538	2.7415	3.4523	4.0538	3.4523	2.7415	1.0947	1.0925	1.0925	2.6812	3.4596	2.7507	2.6812	2.7507	3.4596
C7	2.5781	1.5398	3.0616	3.0616	3.9417	2.4827		2.4827	4.0538	2.7415	3.4523	4.0538	3.4523	2.7415	4.7353	4.2768	4.2768	2.6812	2.7507	3.4596	1.0947	1.0925	1.0925	2.6812	3.4596	2.7507
C8	2.5781	1.5398	3.0616	3.9417	3.0616	2.4827	2.4827		4.0538	3.4523	2.7415	4.7353	4.2768	4.2768	4.0538	2.7415	3.4523	2.6812	3.4596	2.7507	2.6812	2.7507	3.4596	1.0947	1.0925	1.0925
H9	2.1643	3.5239	1.0947	2.6812	2.6812	4.7353	4.0538	4.0538		1.7624	1.7624	2.4128	3.6848	3.0495	2.4128	3.0495	3.6848	5.6309	4.9460	4.9460	5.0877	3.7405	4.2743	5.0877	4.2743	3.7405
H10	2.1972	2.8526	1.0925	2.7507	3.4596	4.2768	2.7415	3.4523	1.7624		1.7732	3.0495	3.7796	2.5669	3.6848	3.7796	4.3401	4.9460	4.5042	4.8407	3.7405	2.1437	3.0244	4.2743	4.1040	3.0244
H11	2.1972	2.8526	1.0925	3.4596	2.7507	4.2768	3.4523	2.7415	1.7624	1.7732		3.6848	4.3401	3.7796	3.0495	2.5669	3.7796	4.9460	4.8407	4.5042	4.2743	3.0244	4.1040	3.7405	3.0244	2.1437
H12	2.1643	3.5239	2.6812	1.0947	2.6812	4.0538	4.0538	4.7353	2.4128	3.0495	3.6848		1.7624	1.7624	2.4128	3.6848	3.0495	5.0877	3.7405	4.2743	5.0877	4.2743	3.7405	5.6309	4.9460	4.9460
H13	2.1972	2.8526	3.4596	1.0925	2.7507	2.7415	3.4523	4.2768	3.6848	3.7796	4.3401	1.7624		1.7732	3.0495	3.7796	2.5669	3.7405	2.1437	3.0244	4.2743	4.1040	3.0244	4.9460	4.5042	4.8407
H14	2.1972	2.8526	2.7507	1.0925	3.4596	3.4523	2.7415	4.2768	3.0495	2.5669	3.7796	1.7624	1.7732		3.6848	4.3401	3.7796	4.2743	3.0244	4.1040	3.7405	3.0244	2.1437	4.9460	4.8407	4.5042
H15	2.1643	3.5239	2.6812	2.6812	1.0947	4.0538	4.7353	4.0538	2.4128	3.6848	3.0495	2.4128	3.0495	3.6848		1.7624	1.7624	5.0877	4.2743	3.7405	5.6309	4.9460	4.9460	5.0877	3.7405	4.2743
H16	2.1972	2.8526	2.7507	3.4596	1.0925	3.4523	4.2768	2.7415	3.0495	3.7796	2.5669	3.6848	3.7796	4.3401	1.7624		1.7732	4.2743	4.1040	3.0244	4.9460	4.5042	4.8407	3.7405	2.1437	3.0244
H17	2.1972	2.8526	3.4596	2.7507	1.0925	2.7415	4.2768	3.4523	3.6848	4.3401	3.7796	3.0495	2.5669	3.7796	1.7624	1.7732		3.7405	3.0244	2.1437	4.9460	4.8407	4.5042	4.2743	3.0244	4.1040
H18	3.5239	2.1643	4.7353	4.0538	4.0538	1.0947	2.6812	2.6812	5.6309	4.9460	4.9460	5.0877	3.7405	4.2743	5.0877	4.2743	3.7405		1.7624	1.7624	2.4128	3.6848	3.0495	2.4128	3.0495	3.6848
H19	2.8526	2.1972	4.2768	2.7415	3.4523	1.0925	2.7507	3.4596	4.9460	4.5042	4.8407	3.7405	2.1437	3.0244	4.2743	4.1040	3.0244	1.7624		1.7732	3.0495	3.7796	2.5669	3.6848	3.7796	4.3401
H20	2.8526	2.1972	4.2768	3.4523	2.7415	1.0925	3.4596	2.7507	4.9460	4.8407	4.5042	4.2743	3.0244	4.1040	3.7405	3.0244	2.1437	1.7624	1.7732		3.6848	4.3401	3.7796	3.0495	2.5669	3.7796
H21	3.5239	2.1643	4.0538	4.0538	4.7353	2.6812	1.0947	2.6812	5.0877	3.7405	4.2743	5.0877	4.2743	3.7405	5.6309	4.9460	4.9460	2.4128	3.0495	3.6848		1.7624	1.7624	2.4128	3.6848	3.0495
H22	2.8526	2.1972	2.7415	3.4523	4.2768	3.4596	1.0925	2.7507	3.7405	2.1437	3.0244	4.2743	4.1040	3.0244	4.9460	4.5042	4.8407	3.6848	3.7796	4.3401	1.7624		1.7732	3.0495	3.7796	2.5669
H23	2.8526	2.1972	3.4523	2.7415	4.2768	2.7507	1.0925	3.4596	4.2743	3.0244	4.1040	3.7405	3.0244	2.1437	4.9460	4.8407	4.5042	3.0495	2.5669	3.7796	1.7624	1.7732		3.6848	4.3401	3.7796
H24	3.5239	2.1643	4.0538	4.7353	4.0538	2.6812	2.6812	1.0947	5.0877	4.2743	3.7405	5.6309	4.9460	4.9460	5.0877	3.7405	4.2743	2.4128	3.6848	3.0495	2.4128	3.0495	3.6848		1.7624	1.7624
H25	2.8526	2.1972	3.4523	4.2768	2.7415	2.7507	3.4596	1.0925	4.2743	4.1040	3.0244	4.9460	4.5042	4.8407	3.7405	2.1437	3.0244	3.0495	3.7796	2.5669	3.6848	3.7796	4.3401	1.7624		1.7732
H26	2.8526	2.1972	2.7415	4.2768	3.4523	3.4596	2.7507	1.0925	3.7405	3.0244	2.1437	4.9460	4.8407	4.5042	4.2743	3.0244	4.1040	3.6848	4.3401	3.7796	3.0495	2.5669	3.7796	1.7624	1.7732

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.425	C1	C2	C7	111.425
C1	C2	C8	111.425	C1	C3	H9	109.313
C1	C3	H10	112.049	C1	C3	H11	112.049
C1	C4	H12	109.313	C1	C4	H13	112.049
C1	C4	H14	112.049	C1	C5	H15	109.313
C1	C5	H16	112.049	C1	C5	H17	112.049
C2	C1	C3	111.425	C2	C1	C4	111.425
C2	C1	C5	111.425	C2	C6	H18	109.313
C2	C6	H19	112.049	C2	C6	H20	112.049
C2	C7	H21	109.313	C2	C7	H22	112.049
C2	C7	H23	112.049	C2	C8	H24	109.313
C2	C8	H25	112.049	C2	C8	H26	112.049
C3	C1	C4	107.449	C3	C1	C5	107.449
C4	C1	C5	107.449	C6	C2	C7	107.449
C6	C2	C8	107.449	C7	C2	C8	107.449
H9	C3	H10	107.365	H9	C3	H11	107.365
H10	C3	H11	108.486	H12	C4	H13	107.365
H12	C4	H14	107.365	H13	C4	H14	108.486
H15	C5	H16	107.365	H15	C5	H17	107.365
H16	C5	H17	108.486	H18	C6	H19	107.365
H18	C6	H20	107.365	H19	C6	H20	108.486
H21	C7	H22	107.365	H21	C7	H23	107.365
H22	C7	H23	108.486	H24	C8	H25	107.365
H24	C8	H26	107.365	H25	C8	H26	108.486

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.004
2	C	-0.004
3	C	-0.447
4	C	-0.447
5	C	-0.447
6	C	-0.447
7	C	-0.447
8	C	-0.447
9	H	0.146
10	H	0.151
11	H	0.151
12	H	0.146
13	H	0.151
14	H	0.151
15	H	0.146
16	H	0.151
17	H	0.151
18	H	0.146
19	H	0.151
20	H	0.151
21	H	0.146
22	H	0.151
23	H	0.151
24	H	0.146
25	H	0.151
26	H	0.151

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	-54.865	0.000	0.000
y	0.000	-54.865	0.000
z	0.000	0.000	-54.553

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	0.624
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	11.912	0.000	0.000
y	0.000	11.911	-0.004
z	0.000	-0.004	13.086

<r²> (average value of r²) Å²

<r²>	299.387
(<r²>)^1/2	17.303

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

using model chemistry: B1B95/6-31G

States and conformations

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

using model chemistry: B1B95/6-31G

States and conformations

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