CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-315.649524
Energy at 298.15K
HF Energy	-315.649524
Nuclear repulsion energy	437.079712

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3111	2995	0.00
2	A_1g	3054	2940	0.00
3	A_1g	1535	1478	0.00
4	A_1g	1448	1394	0.00
5	A_1g	1282	1234	0.00
6	A_1g	890	857	0.00
7	A_1g	648	624	0.00
8	A_1g	386	372	0.00
9	A_1u	3128	3011	0.00
10	A_1u	1517	1460	0.00
11	A_1u	956	920	0.00
12	A_1u	289	278	0.00
13	A_1u	91i	87i	0.00
14	A_2g	3115	2998	0.00
15	A_2g	1480	1425	0.00
16	A_2g	943	908	0.00
17	A_2g	150	145	0.00
18	A_2u	3108	2992	173.07
19	A_2u	3045	2931	59.85
20	A_2u	1534	1477	32.46
21	A_2u	1424	1371	34.48
22	A_2u	1208	1163	27.88
23	A_2u	808	778	3.99
24	A_2u	481	463	0.05
25	E_g	3129	3012	0.00
25	E_g	3129	3012	0.00
26	E_g	3099	2983	0.00
26	E_g	3099	2983	0.00
27	E_g	3039	2926	0.00
27	E_g	3039	2926	0.00
28	E_g	1539	1481	0.00
28	E_g	1539	1481	0.00
29	E_g	1498	1443	0.00
29	E_g	1498	1443	0.00
30	E_g	1399	1347	0.00
30	E_g	1399	1347	0.00
31	E_g	1274	1226	0.00
31	E_g	1274	1226	0.00
32	E_g	1061	1021	0.00
32	E_g	1061	1021	0.00
33	E_g	931	897	0.00
33	E_g	931	897	0.00
34	E_g	466	448	0.00
34	E_g	466	448	0.00
35	E_g	393	378	0.00
35	E_g	393	378	0.00
36	E_g	234	225	0.00
36	E_g	234	225	0.00
37	E_u	3125	3009	126.25
37	E_u	3125	3009	126.23
38	E_u	3102	2986	4.30
38	E_u	3102	2986	4.30
39	E_u	3041	2928	49.80
39	E_u	3041	2928	49.80
40	E_u	1518	1462	16.38
40	E_u	1518	1462	16.39
41	E_u	1495	1439	1.06
41	E_u	1495	1439	1.06
42	E_u	1409	1357	19.61
42	E_u	1409	1357	19.61
43	E_u	1212	1167	5.14
43	E_u	1212	1167	5.14
44	E_u	1013	975	0.31
44	E_u	1013	975	0.31
45	E_u	941	906	1.52
45	E_u	941	906	1.52
46	E_u	383	368	0.05
46	E_u	383	368	0.05
47	E_u	308	297	0.01
47	E_u	308	297	0.01
48	E_u	244	235	0.01
48	E_u	244	235	0.01

Unscaled Zero Point Vibrational Energy (zpe) 53575.3 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 51577.0 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 B3PW91/6-311G*

A	B	C
0.07773	0.05517	0.05517

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.791
C2	0.000	0.000	-0.791
C3	0.000	1.431	1.356
C4	-1.239	-0.715	1.356
C5	1.239	-0.715	1.356
C6	0.000	-1.431	-1.356
C7	-1.239	0.715	-1.356
C8	1.239	0.715	-1.356
H9	0.000	1.396	2.450
H10	-0.884	1.998	1.055
H11	0.884	1.998	1.055
H12	-1.209	-0.698	2.450
H13	-1.288	-1.765	1.055
H14	-2.173	-0.233	1.055
H15	1.209	-0.698	2.450
H16	2.173	-0.233	1.055
H17	1.288	-1.765	1.055
H18	0.000	-1.396	-2.450
H19	-0.884	-1.998	-1.055
H20	0.884	-1.998	-1.055
H21	-1.209	0.698	-2.450
H22	-1.288	1.765	-1.055
H23	-2.173	0.233	-1.055
H24	1.209	0.698	-2.450
H25	2.173	0.233	-1.055
H26	1.288	1.765	-1.055

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		1.5824	1.5379	1.5379	1.5379	2.5799	2.5799	2.5799	2.1681	2.2010	2.2010	2.1681	2.2010	2.2009	2.1681	2.2009	2.2010	3.5291	2.8607	2.8607	3.5291	2.8607	2.8607	3.5291	2.8607	2.8607
C2	1.5824		2.5799	2.5799	2.5799	1.5379	1.5379	1.5379	3.5291	2.8607	2.8607	3.5291	2.8607	2.8607	3.5291	2.8607	2.8607	2.1681	2.2010	2.2010	2.1681	2.2010	2.2009	2.1681	2.2009	2.2010
C3	1.5379	2.5799		2.4778	2.4778	3.9418	3.0657	3.0657	1.0948	1.0930	1.0930	2.6815	3.4585	2.7529	2.6815	2.7529	3.4585	4.7407	4.2837	4.2837	4.0598	2.7539	3.4593	4.0598	3.4593	2.7539
C4	1.5379	2.5799	2.4778		2.4778	3.0657	3.0657	3.9418	2.6815	2.7529	3.4585	1.0948	1.0930	1.0930	2.6815	3.4585	2.7529	4.0598	2.7539	3.4593	4.0598	3.4593	2.7539	4.7407	4.2837	4.2837
C5	1.5379	2.5799	2.4778	2.4778		3.0657	3.9418	3.0657	2.6815	3.4585	2.7529	2.6815	2.7529	3.4585	1.0948	1.0930	1.0930	4.0598	3.4593	2.7539	4.7407	4.2837	4.2837	4.0598	2.7539	3.4593
C6	2.5799	1.5379	3.9418	3.0657	3.0657		2.4778	2.4778	4.7407	4.2837	4.2837	4.0598	2.7539	3.4593	4.0598	3.4593	2.7539	1.0948	1.0930	1.0930	2.6815	3.4585	2.7529	2.6815	2.7529	3.4585
C7	2.5799	1.5379	3.0657	3.0657	3.9418	2.4778		2.4778	4.0598	2.7539	3.4593	4.0598	3.4593	2.7539	4.7407	4.2837	4.2837	2.6815	2.7529	3.4585	1.0948	1.0930	1.0930	2.6815	3.4585	2.7529
C8	2.5799	1.5379	3.0657	3.9418	3.0657	2.4778	2.4778		4.0598	3.4593	2.7539	4.7407	4.2837	4.2837	4.0598	2.7539	3.4593	2.6815	3.4585	2.7529	2.6815	2.7529	3.4585	1.0948	1.0930	1.0930
H9	2.1681	3.5291	1.0948	2.6815	2.6815	4.7407	4.0598	4.0598		1.7579	1.7579	2.4182	3.6875	3.0529	2.4182	3.0529	3.6875	5.6398	4.9588	4.9588	5.0951	3.7526	4.2848	5.0951	4.2848	3.7526
H10	2.2010	2.8607	1.0930	2.7529	3.4585	4.2837	2.7539	3.4593	1.7579		1.7688	3.0529	3.7846	2.5764	3.6875	3.7846	4.3452	4.9588	4.5192	4.8530	3.7526	2.1613	3.0378	4.2848	4.1127	3.0378
H11	2.2010	2.8607	1.0930	3.4585	2.7529	4.2837	3.4593	2.7539	1.7579	1.7688		3.6875	4.3452	3.7846	3.0529	2.5764	3.7846	4.9588	4.8530	4.5192	4.2848	3.0378	4.1127	3.7526	3.0378	2.1613
H12	2.1681	3.5291	2.6815	1.0948	2.6815	4.0598	4.0598	4.7407	2.4182	3.0529	3.6875		1.7579	1.7579	2.4182	3.6875	3.0529	5.0951	3.7526	4.2848	5.0951	4.2848	3.7526	5.6398	4.9588	4.9588
H13	2.2010	2.8607	3.4585	1.0930	2.7529	2.7539	3.4593	4.2837	3.6875	3.7846	4.3452	1.7579		1.7688	3.0529	3.7846	2.5764	3.7526	2.1613	3.0378	4.2848	4.1127	3.0378	4.9588	4.5192	4.8530
H14	2.2009	2.8607	2.7529	1.0930	3.4585	3.4593	2.7539	4.2837	3.0529	2.5764	3.7846	1.7579	1.7688		3.6875	4.3452	3.7846	4.2848	3.0378	4.1127	3.7526	3.0378	2.1613	4.9588	4.8530	4.5192
H15	2.1681	3.5291	2.6815	2.6815	1.0948	4.0598	4.7407	4.0598	2.4182	3.6875	3.0529	2.4182	3.0529	3.6875		1.7579	1.7579	5.0951	4.2848	3.7526	5.6398	4.9588	4.9588	5.0951	3.7526	4.2848
H16	2.2009	2.8607	2.7529	3.4585	1.0930	3.4593	4.2837	2.7539	3.0529	3.7846	2.5764	3.6875	3.7846	4.3452	1.7579		1.7688	4.2848	4.1127	3.0378	4.9588	4.5192	4.8530	3.7526	2.1613	3.0378
H17	2.2010	2.8607	3.4585	2.7529	1.0930	2.7539	4.2837	3.4593	3.6875	4.3452	3.7846	3.0529	2.5764	3.7846	1.7579	1.7688		3.7526	3.0378	2.1613	4.9588	4.8530	4.5192	4.2848	3.0378	4.1127
H18	3.5291	2.1681	4.7407	4.0598	4.0598	1.0948	2.6815	2.6815	5.6398	4.9588	4.9588	5.0951	3.7526	4.2848	5.0951	4.2848	3.7526		1.7579	1.7579	2.4182	3.6875	3.0529	2.4182	3.0529	3.6875
H19	2.8607	2.2010	4.2837	2.7539	3.4593	1.0930	2.7529	3.4585	4.9588	4.5192	4.8530	3.7526	2.1613	3.0378	4.2848	4.1127	3.0378	1.7579		1.7688	3.0529	3.7846	2.5764	3.6875	3.7846	4.3452
H20	2.8607	2.2010	4.2837	3.4593	2.7539	1.0930	3.4585	2.7529	4.9588	4.8530	4.5192	4.2848	3.0378	4.1127	3.7526	3.0378	2.1613	1.7579	1.7688		3.6875	4.3452	3.7846	3.0529	2.5764	3.7846
H21	3.5291	2.1681	4.0598	4.0598	4.7407	2.6815	1.0948	2.6815	5.0951	3.7526	4.2848	5.0951	4.2848	3.7526	5.6398	4.9588	4.9588	2.4182	3.0529	3.6875		1.7579	1.7579	2.4182	3.6875	3.0529
H22	2.8607	2.2010	2.7539	3.4593	4.2837	3.4585	1.0930	2.7529	3.7526	2.1613	3.0378	4.2848	4.1127	3.0378	4.9588	4.5192	4.8530	3.6875	3.7846	4.3452	1.7579		1.7688	3.0529	3.7846	2.5764
H23	2.8607	2.2009	3.4593	2.7539	4.2837	2.7529	1.0930	3.4585	4.2848	3.0378	4.1127	3.7526	3.0378	2.1613	4.9588	4.8530	4.5192	3.0529	2.5764	3.7846	1.7579	1.7688		3.6875	4.3452	3.7846
H24	3.5291	2.1681	4.0598	4.7407	4.0598	2.6815	2.6815	1.0948	5.0951	4.2848	3.7526	5.6398	4.9588	4.9588	5.0951	3.7526	4.2848	2.4182	3.6875	3.0529	2.4182	3.0529	3.6875		1.7579	1.7579
H25	2.8607	2.2009	3.4593	4.2837	2.7539	2.7529	3.4585	1.0930	4.2848	4.1127	3.0378	4.9588	4.5192	4.8530	3.7526	2.1613	3.0378	3.0529	3.7846	2.5764	3.6875	3.7846	4.3452	1.7579		1.7688
H26	2.8607	2.2010	2.7539	4.2837	3.4593	3.4585	2.7529	1.0930	3.7526	3.0378	2.1613	4.9588	4.8530	4.5192	4.2848	3.0378	4.1127	3.6875	4.3452	3.7846	3.0529	2.5764	3.7846	1.7579	1.7688

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.535	C1	C2	C7	111.535
C1	C2	C8	111.535	C1	C3	H9	109.734
C1	C3	H10	112.462	C1	C3	H11	112.462
C1	C4	H12	109.734	C1	C4	H13	112.462
C1	C4	H14	112.462	C1	C5	H15	109.734
C1	C5	H16	112.462	C1	C5	H17	112.462
C2	C1	C3	111.535	C2	C1	C4	111.535
C2	C1	C5	111.535	C2	C6	H18	109.734
C2	C6	H19	112.462	C2	C6	H20	112.462
C2	C7	H21	109.734	C2	C7	H22	112.462
C2	C7	H23	112.462	C2	C8	H24	109.734
C2	C8	H25	112.462	C2	C8	H26	112.462
C3	C1	C4	107.330	C3	C1	C5	107.330
C4	C1	C5	107.330	C6	C2	C7	107.330
C6	C2	C8	107.330	C7	C2	C8	107.330
H9	C3	H10	106.927	H9	C3	H11	106.927
H10	C3	H11	108.031	H12	C4	H13	106.927
H12	C4	H14	106.927	H13	C4	H14	108.031
H15	C5	H16	106.927	H15	C5	H17	106.927
H16	C5	H17	108.031	H18	C6	H19	106.927
H18	C6	H20	106.927	H19	C6	H20	108.031
H21	C7	H22	106.927	H21	C7	H23	106.927
H22	C7	H23	108.031	H24	C8	H25	106.927
H24	C8	H26	106.927	H25	C8	H26	108.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.095
2	C	-0.095
3	C	-0.641
4	C	-0.641
5	C	-0.641
6	C	-0.641
7	C	-0.641
8	C	-0.641
9	H	0.221
10	H	0.226
11	H	0.226
12	H	0.221
13	H	0.226
14	H	0.226
15	H	0.221
16	H	0.226
17	H	0.226
18	H	0.221
19	H	0.226
20	H	0.226
21	H	0.221
22	H	0.226
23	H	0.226
24	H	0.221
25	H	0.226
26	H	0.226

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	-55.776	0.000	0.000
y	0.000	-55.776	0.000
z	0.000	0.000	-55.333

Traceless
	x	y	z
x	-0.221	0.000	0.000
y	0.000	-0.221	0.000
z	0.000	0.000	0.443

Polar
3z²-r²	0.886
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	13.126	0.000	0.000
y	0.000	13.126	-0.000
z	0.000	-0.000	14.248

<r²> (average value of r²) Å²

<r²>	300.464
(<r²>)^1/2	17.334

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

using model chemistry: B3PW91/6-311G*

States and conformations

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

using model chemistry: B3PW91/6-311G*

States and conformations

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