CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-315.538832
Energy at 298.15K
HF Energy	-315.538832
Nuclear repulsion energy	431.924941

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3019	3011	0.00
2	A_1g	2975	2967	0.00
3	A_1g	1504	1500	0.00
4	A_1g	1420	1416	0.00
5	A_1g	1223	1220	0.00
6	A_1g	831	829	0.00
7	A_1g	613	611	0.00
8	A_1g	372	372	0.00
9	A_1u	3034	3027	0.00
10	A_1u	1488	1484	0.00
11	A_1u	940	937	0.00
12	A_1u	274	273	0.00
13	A_1u	75i	74i	0.00
14	A_2g	3021	3013	0.00
15	A_2g	1455	1451	0.00
16	A_2g	929	926	0.00
17	A_2g	151	151	0.00
18	A_2u	3015	3008	187.83
19	A_2u	2965	2958	74.59
20	A_2u	1505	1502	27.62
21	A_2u	1397	1393	25.39
22	A_2u	1176	1173	27.51
23	A_2u	767	765	2.40
24	A_2u	474	473	0.00
25	E_g	3036	3028	0.00
25	E_g	3036	3028	0.00
26	E_g	3005	2997	0.00
26	E_g	3005	2997	0.00
27	E_g	2958	2950	0.00
27	E_g	2958	2950	0.00
28	E_g	1507	1503	0.00
28	E_g	1507	1503	0.00
29	E_g	1473	1469	0.00
29	E_g	1473	1469	0.00
30	E_g	1370	1366	0.00
30	E_g	1370	1366	0.00
31	E_g	1223	1219	0.00
31	E_g	1223	1219	0.00
32	E_g	1037	1034	0.00
32	E_g	1037	1034	0.00
33	E_g	894	892	0.00
33	E_g	894	892	0.00
34	E_g	455	454	0.00
34	E_g	455	454	0.00
35	E_g	377	376	0.00
35	E_g	377	376	0.00
36	E_g	229	229	0.00
36	E_g	229	229	0.00
37	E_u	3032	3025	149.08
37	E_u	3032	3025	149.05
38	E_u	3008	3000	5.23
38	E_u	3008	3000	5.24
39	E_u	2960	2953	46.37
39	E_u	2960	2953	46.33
40	E_u	1489	1486	12.92
40	E_u	1489	1486	12.91
41	E_u	1469	1465	0.89
41	E_u	1469	1465	0.90
42	E_u	1381	1378	12.16
42	E_u	1381	1378	12.17
43	E_u	1165	1162	6.20
43	E_u	1165	1162	6.21
44	E_u	990	988	0.58
44	E_u	990	988	0.58
45	E_u	896	894	0.40
45	E_u	896	894	0.40
46	E_u	377	376	0.02
46	E_u	377	376	0.02
47	E_u	298	297	0.01
47	E_u	298	297	0.01
48	E_u	235	234	0.01
48	E_u	235	234	0.01

Unscaled Zero Point Vibrational Energy (zpe) 52096.7 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 51966.5 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 BLYP/6-311G*

A	B	C
0.07592	0.05370	0.05370

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

Geometric Data calculated at BLYP/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
C2	0.000	0.000	-0.805
C3	0.000	1.449	1.376
C4	-1.254	-0.724	1.376
C5	1.254	-0.724	1.376
C6	0.000	-1.449	-1.376
C7	-1.254	0.724	-1.376
C8	1.254	0.724	-1.376
H9	0.000	1.415	2.476
H10	-0.889	2.019	1.073
H11	0.889	2.019	1.073
H12	-1.226	-0.708	2.476
H13	-1.305	-1.779	1.073
H14	-2.193	-0.240	1.073
H15	1.226	-0.708	2.476
H16	2.193	-0.240	1.073
H17	1.305	-1.779	1.073
H18	0.000	-1.415	-2.476
H19	-0.889	-2.019	-1.073
H20	0.889	-2.019	-1.073
H21	-1.226	0.708	-2.476
H22	-1.305	1.779	-1.073
H23	-2.193	0.240	-1.073
H24	1.226	0.708	-2.476
H25	2.193	0.240	-1.073
H26	1.305	1.779	-1.073

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		1.6100	1.5571	1.5571	1.5571	2.6183	2.6183	2.6183	2.1901	2.2224	2.2224	2.1901	2.2224	2.2224	2.1901	2.2224	2.2224	3.5736	2.8971	2.8971	3.5736	2.8971	2.8971	3.5736	2.8971	2.8971
C2	1.6100		2.6183	2.6183	2.6183	1.5571	1.5571	1.5571	3.5736	2.8971	2.8971	3.5736	2.8971	2.8971	3.5736	2.8971	2.8971	2.1901	2.2224	2.2224	2.1901	2.2224	2.2224	2.1901	2.2224	2.2224
C3	1.5571	2.6183		2.5089	2.5089	3.9960	3.1102	3.1102	1.1008	1.0988	1.0988	2.7133	3.4946	2.7845	2.7133	2.7845	3.4946	4.8004	4.3374	4.3374	4.1102	2.7943	3.5023	4.1102	3.5023	2.7943
C4	1.5571	2.6183	2.5089		2.5089	3.1102	3.1102	3.9960	2.7133	2.7845	3.4946	1.1008	1.0988	1.0988	2.7133	3.4946	2.7845	4.1102	2.7943	3.5023	4.1102	3.5023	2.7943	4.8004	4.3374	4.3374
C5	1.5571	2.6183	2.5089	2.5089		3.1102	3.9960	3.1102	2.7133	3.4946	2.7845	2.7133	2.7845	3.4946	1.1008	1.0988	1.0988	4.1102	3.5023	2.7943	4.8004	4.3374	4.3374	4.1102	2.7943	3.5023
C6	2.6183	1.5571	3.9960	3.1102	3.1102		2.5089	2.5089	4.8004	4.3374	4.3374	4.1102	2.7943	3.5023	4.1102	3.5023	2.7943	1.1008	1.0988	1.0988	2.7133	3.4946	2.7845	2.7133	2.7845	3.4946
C7	2.6183	1.5571	3.1102	3.1102	3.9960	2.5089		2.5089	4.1102	2.7943	3.5023	4.1102	3.5023	2.7943	4.8004	4.3374	4.3374	2.7133	2.7845	3.4946	1.1008	1.0988	1.0988	2.7133	3.4946	2.7845
C8	2.6183	1.5571	3.1102	3.9960	3.1102	2.5089	2.5089		4.1102	3.5023	2.7943	4.8004	4.3374	4.3374	4.1102	2.7943	3.5023	2.7133	3.4946	2.7845	2.7133	2.7845	3.4946	1.1008	1.0988	1.0988
H9	2.1901	3.5736	1.1008	2.7133	2.7133	4.8004	4.1102	4.1102		1.7678	1.7678	2.4512	3.7251	3.0856	2.4512	3.0856	3.7251	5.7046	5.0182	5.0182	5.1512	3.7988	4.3344	5.1512	4.3344	3.7988
H10	2.2224	2.8971	1.0988	2.7845	3.4946	4.3374	2.7943	3.5023	1.7678		1.7770	3.0856	3.8213	2.6092	3.7251	3.8213	4.3862	5.0182	4.5732	4.9063	3.7988	2.1985	3.0773	4.3344	4.1550	3.0773
H11	2.2224	2.8971	1.0988	3.4946	2.7845	4.3374	3.5023	2.7943	1.7678	1.7770		3.7251	4.3862	3.8213	3.0856	2.6092	3.8213	5.0182	4.9063	4.5732	4.3344	3.0773	4.1550	3.7988	3.0773	2.1985
H12	2.1901	3.5736	2.7133	1.1008	2.7133	4.1102	4.1102	4.8004	2.4512	3.0856	3.7251		1.7678	1.7678	2.4512	3.7251	3.0856	5.1512	3.7988	4.3344	5.1512	4.3344	3.7988	5.7046	5.0182	5.0182
H13	2.2224	2.8971	3.4946	1.0988	2.7845	2.7943	3.5023	4.3374	3.7251	3.8213	4.3862	1.7678		1.7770	3.0856	3.8213	2.6092	3.7988	2.1985	3.0773	4.3344	4.1550	3.0773	5.0182	4.5732	4.9063
H14	2.2224	2.8971	2.7845	1.0988	3.4946	3.5023	2.7943	4.3374	3.0856	2.6092	3.8213	1.7678	1.7770		3.7251	4.3862	3.8213	4.3344	3.0773	4.1550	3.7988	3.0773	2.1985	5.0182	4.9063	4.5732
H15	2.1901	3.5736	2.7133	2.7133	1.1008	4.1102	4.8004	4.1102	2.4512	3.7251	3.0856	2.4512	3.0856	3.7251		1.7678	1.7678	5.1512	4.3344	3.7988	5.7046	5.0182	5.0182	5.1512	3.7988	4.3344
H16	2.2224	2.8971	2.7845	3.4946	1.0988	3.5023	4.3374	2.7943	3.0856	3.8213	2.6092	3.7251	3.8213	4.3862	1.7678		1.7770	4.3344	4.1550	3.0773	5.0182	4.5732	4.9063	3.7988	2.1985	3.0773
H17	2.2224	2.8971	3.4946	2.7845	1.0988	2.7943	4.3374	3.5023	3.7251	4.3862	3.8213	3.0856	2.6092	3.8213	1.7678	1.7770		3.7988	3.0773	2.1985	5.0182	4.9063	4.5732	4.3344	3.0773	4.1550
H18	3.5736	2.1901	4.8004	4.1102	4.1102	1.1008	2.7133	2.7133	5.7046	5.0182	5.0182	5.1512	3.7988	4.3344	5.1512	4.3344	3.7988		1.7678	1.7678	2.4512	3.7251	3.0856	2.4512	3.0856	3.7251
H19	2.8971	2.2224	4.3374	2.7943	3.5023	1.0988	2.7845	3.4946	5.0182	4.5732	4.9063	3.7988	2.1985	3.0773	4.3344	4.1550	3.0773	1.7678		1.7770	3.0856	3.8213	2.6092	3.7251	3.8213	4.3862
H20	2.8971	2.2224	4.3374	3.5023	2.7943	1.0988	3.4946	2.7845	5.0182	4.9063	4.5732	4.3344	3.0773	4.1550	3.7988	3.0773	2.1985	1.7678	1.7770		3.7251	4.3862	3.8213	3.0856	2.6092	3.8213
H21	3.5736	2.1901	4.1102	4.1102	4.8004	2.7133	1.1008	2.7133	5.1512	3.7988	4.3344	5.1512	4.3344	3.7988	5.7046	5.0182	5.0182	2.4512	3.0856	3.7251		1.7678	1.7678	2.4512	3.7251	3.0856
H22	2.8971	2.2224	2.7943	3.5023	4.3374	3.4946	1.0988	2.7845	3.7988	2.1985	3.0773	4.3344	4.1550	3.0773	5.0182	4.5732	4.9063	3.7251	3.8213	4.3862	1.7678		1.7770	3.0856	3.8213	2.6092
H23	2.8971	2.2224	3.5023	2.7943	4.3374	2.7845	1.0988	3.4946	4.3344	3.0773	4.1550	3.7988	3.0773	2.1985	5.0182	4.9063	4.5732	3.0856	2.6092	3.8213	1.7678	1.7770		3.7251	4.3862	3.8213
H24	3.5736	2.1901	4.1102	4.8004	4.1102	2.7133	2.7133	1.1008	5.1512	4.3344	3.7988	5.7046	5.0182	5.0182	5.1512	3.7988	4.3344	2.4512	3.7251	3.0856	2.4512	3.0856	3.7251		1.7678	1.7678
H25	2.8971	2.2224	3.5023	4.3374	2.7943	2.7845	3.4946	1.0988	4.3344	4.1550	3.0773	5.0182	4.5732	4.9063	3.7988	2.1985	3.0773	3.0856	3.8213	2.6092	3.7251	3.8213	4.3862	1.7678		1.7770
H26	2.8971	2.2224	2.7943	4.3374	3.5023	3.4946	2.7845	1.0988	3.7988	3.0773	2.1985	5.0182	4.9063	4.5732	4.3344	3.0773	4.1550	3.7251	4.3862	3.8213	3.0856	2.6092	3.8213	1.7678	1.7770

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.520	C1	C2	C7	111.520
C1	C2	C8	111.520	C1	C3	H9	109.785
C1	C3	H10	112.456	C1	C3	H11	112.456
C1	C4	H12	109.785	C1	C4	H13	112.456
C1	C4	H14	112.456	C1	C5	H15	109.785
C1	C5	H16	112.456	C1	C5	H17	112.456
C2	C1	C3	111.520	C2	C1	C4	111.520
C2	C1	C5	111.520	C2	C6	H18	109.785
C2	C6	H19	112.456	C2	C6	H20	112.456
C2	C7	H21	109.785	C2	C7	H22	112.456
C2	C7	H23	112.456	C2	C8	H24	109.785
C2	C8	H25	112.456	C2	C8	H26	112.456
C3	C1	C4	107.347	C3	C1	C5	107.347
C4	C1	C5	107.347	C6	C2	C7	107.347
C6	C2	C8	107.347	C7	C2	C8	107.347
H9	C3	H10	106.965	H9	C3	H11	106.965
H10	C3	H11	107.919	H12	C4	H13	106.965
H12	C4	H14	106.965	H13	C4	H14	107.919
H15	C5	H16	106.965	H15	C5	H17	106.965
H16	C5	H17	107.919	H18	C6	H19	106.965
H18	C6	H20	106.965	H19	C6	H20	107.919
H21	C7	H22	106.965	H21	C7	H23	106.965
H22	C7	H23	107.919	H24	C8	H25	106.965
H24	C8	H26	106.965	H25	C8	H26	107.919

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.005
2	C	-0.005
3	C	-0.586
4	C	-0.586
5	C	-0.586
6	C	-0.586
7	C	-0.586
8	C	-0.586
9	H	0.193
10	H	0.197
11	H	0.197
12	H	0.193
13	H	0.197
14	H	0.197
15	H	0.193
16	H	0.197
17	H	0.197
18	H	0.193
19	H	0.197
20	H	0.197
21	H	0.193
22	H	0.197
23	H	0.197
24	H	0.193
25	H	0.197
26	H	0.197

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	-57.089	0.000	0.000
y	0.000	-57.089	0.000
z	0.000	0.000	-56.761

Traceless
	x	y	z
x	-0.164	0.000	0.000
y	0.000	-0.164	0.000
z	0.000	0.000	0.328

Polar
3z²-r²	0.656
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	13.705	0.000	0.000
y	0.000	13.706	0.000
z	0.000	0.000	14.945

<r²> (average value of r²) Å²

<r²>	308.109
(<r²>)^1/2	17.553

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

using model chemistry: BLYP/6-311G*

States and conformations

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

using model chemistry: BLYP/6-311G*

States and conformations

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