CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31+G**

	hartrees
Energy at 0K	-315.338814
Energy at 298.15K
HF Energy	-314.945305
Nuclear repulsion energy	436.403497

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 B2PLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3149	2999	0.00
2	A_1g	3085	2939	0.00
3	A_1g	1545	1472	0.00
4	A_1g	1464	1394	0.00
5	A_1g	1297	1235	0.00
6	A_1g	897	854	0.00
7	A_1g	650	619	0.00
8	A_1g	389	370	0.00
9	A_1u	3168	3017	0.00
10	A_1u	1526	1454	0.00
11	A_1u	972	925	0.00
12	A_1u	278	265	0.00
13	A_1u	90i	86i	0.00
14	A_2g	3152	3002	0.00
15	A_2g	1496	1424	0.00
16	A_2g	959	913	0.00
17	A_2g	154	146	0.00
18	A_2u	3145	2995	161.98
19	A_2u	3075	2929	65.91
20	A_2u	1548	1474	28.23
21	A_2u	1442	1373	27.84
22	A_2u	1223	1165	21.09
23	A_2u	808	770	1.99
24	A_2u	491	468	0.03
25	E_g	3168	3017	0.00
25	E_g	3168	3017	0.00
26	E_g	3137	2987	0.00
26	E_g	3137	2987	0.00
27	E_g	3070	2924	0.00
27	E_g	3070	2924	0.00
28	E_g	1548	1474	0.00
28	E_g	1548	1474	0.00
29	E_g	1514	1442	0.00
29	E_g	1514	1442	0.00
30	E_g	1416	1349	0.00
30	E_g	1416	1349	0.00
31	E_g	1287	1225	0.00
31	E_g	1287	1225	0.00
32	E_g	1076	1025	0.00
32	E_g	1076	1025	0.00
33	E_g	941	896	0.00
33	E_g	941	896	0.00
34	E_g	474	451	0.00
34	E_g	474	451	0.00
35	E_g	392	373	0.00
35	E_g	392	373	0.00
36	E_g	240	228	0.00
36	E_g	240	228	0.00
37	E_u	3163	3012	118.36
37	E_u	3162	3012	118.38
38	E_u	3140	2990	3.08
38	E_u	3140	2990	3.10
39	E_u	3073	2927	54.59
39	E_u	3073	2927	54.51
40	E_u	1530	1457	13.05
40	E_u	1530	1457	13.06
41	E_u	1510	1438	0.88
41	E_u	1510	1438	0.87
42	E_u	1426	1358	14.54
42	E_u	1426	1358	14.55
43	E_u	1222	1164	4.59
43	E_u	1222	1164	4.59
44	E_u	1027	978	0.40
44	E_u	1027	978	0.40
45	E_u	949	904	0.37
45	E_u	949	904	0.37
46	E_u	392	373	0.00
46	E_u	392	373	0.00
47	E_u	307	292	0.00
47	E_u	307	292	0.00
48	E_u	252	240	0.02
48	E_u	252	240	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54159.9 cm^-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 51581.9 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 B2PLYP/6-31+G**

A	B	C
0.07743	0.05495	0.05495

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

Geometric Data calculated at B2PLYP/6-31+G**

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.435	1.359
C4	-1.242	-0.717	1.359
C5	1.242	-0.717	1.359
C6	0.000	-1.435	-1.359
C7	-1.242	0.717	-1.359
C8	1.242	0.717	-1.359
H9	0.000	1.394	2.452
H10	-0.885	1.998	1.056
H11	0.885	1.998	1.056
H12	-1.207	-0.697	2.452
H13	-1.288	-1.765	1.056
H14	-2.173	-0.233	1.056
H15	1.207	-0.697	2.452
H16	2.173	-0.233	1.056
H17	1.288	-1.765	1.056
H18	0.000	-1.394	-2.452
H19	-0.885	-1.998	-1.056
H20	0.885	-1.998	-1.056
H21	-1.207	0.697	-2.452
H22	-1.288	1.765	-1.056
H23	-2.173	0.233	-1.056
H24	1.207	0.697	-2.452
H25	2.173	0.233	-1.056
H26	1.288	1.765	-1.056

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		1.5849	1.5426	1.5426	1.5426	2.5861	2.5861	2.5861	2.1675	2.2011	2.2011	2.1675	2.2011	2.2011	2.1675	2.2011	2.2011	3.5314	2.8623	2.8623	3.5314	2.8623	2.8623	3.5314	2.8623	2.8623
C2	1.5849		2.5861	2.5861	2.5861	1.5426	1.5426	1.5426	3.5314	2.8623	2.8623	3.5314	2.8623	2.8623	3.5314	2.8623	2.8623	2.1675	2.2011	2.2011	2.1675	2.2011	2.2011	2.1675	2.2011	2.2011
C3	1.5426	2.5861		2.4850	2.4850	3.9526	3.0738	3.0738	1.0937	1.0917	1.0917	2.6826	3.4627	2.7558	2.6826	2.7558	3.4627	4.7464	4.2897	4.2897	4.0655	2.7573	3.4640	4.0655	3.4640	2.7573
C4	1.5426	2.5861	2.4850		2.4850	3.0738	3.0738	3.9526	2.6826	2.7558	3.4627	1.0937	1.0917	1.0917	2.6826	3.4627	2.7558	4.0655	2.7573	3.4640	4.0655	3.4640	2.7573	4.7464	4.2897	4.2897
C5	1.5426	2.5861	2.4850	2.4850		3.0738	3.9526	3.0738	2.6826	3.4627	2.7558	2.6826	2.7558	3.4627	1.0937	1.0917	1.0917	4.0655	3.4640	2.7573	4.7464	4.2897	4.2897	4.0655	2.7573	3.4640
C6	2.5861	1.5426	3.9526	3.0738	3.0738		2.4850	2.4850	4.7464	4.2897	4.2897	4.0655	2.7573	3.4640	4.0655	3.4640	2.7573	1.0937	1.0917	1.0917	2.6826	3.4627	2.7558	2.6826	2.7558	3.4627
C7	2.5861	1.5426	3.0738	3.0738	3.9526	2.4850		2.4850	4.0655	2.7573	3.4640	4.0655	3.4640	2.7573	4.7464	4.2897	4.2897	2.6826	2.7558	3.4627	1.0937	1.0917	1.0917	2.6826	3.4627	2.7558
C8	2.5861	1.5426	3.0738	3.9526	3.0738	2.4850	2.4850		4.0655	3.4640	2.7573	4.7464	4.2897	4.2897	4.0655	2.7573	3.4640	2.6826	3.4627	2.7558	2.6826	2.7558	3.4627	1.0937	1.0917	1.0917
H9	2.1675	3.5314	1.0937	2.6826	2.6826	4.7464	4.0655	4.0655		1.7596	1.7596	2.4147	3.6864	3.0524	2.4147	3.0524	3.6864	5.6414	4.9597	4.9597	5.0985	3.7557	4.2869	5.0985	4.2869	3.7557
H10	2.2011	2.8623	1.0917	2.7558	3.4627	4.2897	2.7573	3.4640	1.7596		1.7691	3.0524	3.7850	2.5765	3.6864	3.7850	4.3456	4.9597	4.5204	4.8543	3.7557	2.1632	3.0394	4.2869	4.1141	3.0394
H11	2.2011	2.8623	1.0917	3.4627	2.7558	4.2897	3.4640	2.7573	1.7596	1.7691		3.6864	4.3456	3.7850	3.0524	2.5765	3.7850	4.9597	4.8543	4.5204	4.2869	3.0394	4.1141	3.7557	3.0394	2.1632
H12	2.1675	3.5314	2.6826	1.0937	2.6826	4.0655	4.0655	4.7464	2.4147	3.0524	3.6864		1.7596	1.7596	2.4147	3.6864	3.0524	5.0985	3.7557	4.2869	5.0985	4.2869	3.7557	5.6414	4.9597	4.9597
H13	2.2011	2.8623	3.4627	1.0917	2.7558	2.7573	3.4640	4.2897	3.6864	3.7850	4.3456	1.7596		1.7691	3.0524	3.7850	2.5765	3.7557	2.1632	3.0394	4.2869	4.1141	3.0394	4.9597	4.5204	4.8543
H14	2.2011	2.8623	2.7558	1.0917	3.4627	3.4640	2.7573	4.2897	3.0524	2.5765	3.7850	1.7596	1.7691		3.6864	4.3456	3.7850	4.2869	3.0394	4.1141	3.7557	3.0394	2.1632	4.9597	4.8543	4.5204
H15	2.1675	3.5314	2.6826	2.6826	1.0937	4.0655	4.7464	4.0655	2.4147	3.6864	3.0524	2.4147	3.0524	3.6864		1.7596	1.7596	5.0985	4.2869	3.7557	5.6414	4.9597	4.9597	5.0985	3.7557	4.2869
H16	2.2011	2.8623	2.7558	3.4627	1.0917	3.4640	4.2897	2.7573	3.0524	3.7850	2.5765	3.6864	3.7850	4.3456	1.7596		1.7691	4.2869	4.1141	3.0394	4.9597	4.5204	4.8543	3.7557	2.1632	3.0394
H17	2.2011	2.8623	3.4627	2.7558	1.0917	2.7573	4.2897	3.4640	3.6864	4.3456	3.7850	3.0524	2.5765	3.7850	1.7596	1.7691		3.7557	3.0394	2.1632	4.9597	4.8543	4.5204	4.2869	3.0394	4.1141
H18	3.5314	2.1675	4.7464	4.0655	4.0655	1.0937	2.6826	2.6826	5.6414	4.9597	4.9597	5.0985	3.7557	4.2869	5.0985	4.2869	3.7557		1.7596	1.7596	2.4147	3.6864	3.0524	2.4147	3.0524	3.6864
H19	2.8623	2.2011	4.2897	2.7573	3.4640	1.0917	2.7558	3.4627	4.9597	4.5204	4.8543	3.7557	2.1632	3.0394	4.2869	4.1141	3.0394	1.7596		1.7691	3.0524	3.7850	2.5765	3.6864	3.7850	4.3456
H20	2.8623	2.2011	4.2897	3.4640	2.7573	1.0917	3.4627	2.7558	4.9597	4.8543	4.5204	4.2869	3.0394	4.1141	3.7557	3.0394	2.1632	1.7596	1.7691		3.6864	4.3456	3.7850	3.0524	2.5765	3.7850
H21	3.5314	2.1675	4.0655	4.0655	4.7464	2.6826	1.0937	2.6826	5.0985	3.7557	4.2869	5.0985	4.2869	3.7557	5.6414	4.9597	4.9597	2.4147	3.0524	3.6864		1.7596	1.7596	2.4147	3.6864	3.0524
H22	2.8623	2.2011	2.7573	3.4640	4.2897	3.4627	1.0917	2.7558	3.7557	2.1632	3.0394	4.2869	4.1141	3.0394	4.9597	4.5204	4.8543	3.6864	3.7850	4.3456	1.7596		1.7691	3.0524	3.7850	2.5765
H23	2.8623	2.2011	3.4640	2.7573	4.2897	2.7558	1.0917	3.4627	4.2869	3.0394	4.1141	3.7557	3.0394	2.1632	4.9597	4.8543	4.5204	3.0524	2.5765	3.7850	1.7596	1.7691		3.6864	4.3456	3.7850
H24	3.5314	2.1675	4.0655	4.7464	4.0655	2.6826	2.6826	1.0937	5.0985	4.2869	3.7557	5.6414	4.9597	4.9597	5.0985	3.7557	4.2869	2.4147	3.6864	3.0524	2.4147	3.0524	3.6864		1.7596	1.7596
H25	2.8623	2.2011	3.4640	4.2897	2.7573	2.7558	3.4627	1.0917	4.2869	4.1141	3.0394	4.9597	4.5204	4.8543	3.7557	2.1632	3.0394	3.0524	3.7850	2.5765	3.6864	3.7850	4.3456	1.7596		1.7691
H26	2.8623	2.2011	2.7573	4.2897	3.4640	3.4627	2.7558	1.0917	3.7557	3.0394	2.1632	4.9597	4.8543	4.5204	4.2869	3.0394	4.1141	3.6864	4.3456	3.7850	3.0524	2.5765	3.7850	1.7596	1.7691

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.556	C1	C2	C7	111.556
C1	C2	C8	111.556	C1	C3	H9	109.430
C1	C3	H10	112.218	C1	C3	H11	112.218
C1	C4	H12	109.430	C1	C4	H13	112.218
C1	C4	H14	112.218	C1	C5	H15	109.430
C1	C5	H16	112.218	C1	C5	H17	112.218
C2	C1	C3	111.556	C2	C1	C4	111.556
C2	C1	C5	111.556	C2	C6	H18	109.430
C2	C6	H19	112.218	C2	C6	H20	112.218
C2	C7	H21	109.430	C2	C7	H22	112.218
C2	C7	H23	112.218	C2	C8	H24	109.430
C2	C8	H25	112.218	C2	C8	H26	112.218
C3	C1	C4	107.308	C3	C1	C5	107.308
C4	C1	C5	107.308	C6	C2	C7	107.308
C6	C2	C8	107.308	C7	C2	C8	107.308
H9	C3	H10	107.248	H9	C3	H11	107.248
H10	C3	H11	108.240	H12	C4	H13	107.248
H12	C4	H14	107.248	H13	C4	H14	108.240
H15	C5	H16	107.248	H15	C5	H17	107.248
H16	C5	H17	108.240	H18	C6	H19	107.248
H18	C6	H20	107.248	H19	C6	H20	108.240
H21	C7	H22	107.248	H21	C7	H23	107.248
H22	C7	H23	108.240	H24	C8	H25	107.248
H24	C8	H26	107.248	H25	C8	H26	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.235
2	C	0.235
3	C	-0.494
4	C	-0.494
5	C	-0.494
6	C	-0.494
7	C	-0.494
8	C	-0.494
9	H	0.140
10	H	0.138
11	H	0.138
12	H	0.140
13	H	0.138
14	H	0.138
15	H	0.140
16	H	0.138
17	H	0.138
18	H	0.140
19	H	0.138
20	H	0.138
21	H	0.140
22	H	0.138
23	H	0.138
24	H	0.140
25	H	0.138
26	H	0.138

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	-56.958	0.000	0.000
y	0.000	-56.958	0.000
z	0.000	0.000	-56.746

Traceless
	x	y	z
x	-0.106	0.000	0.000
y	0.000	-0.106	0.000
z	0.000	0.000	0.212

Polar
3z²-r²	0.425
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	13.600	0.000	0.000
y	0.000	13.600	0.000
z	0.000	0.000	14.599

<r²> (average value of r²) Å²

<r²>	302.104
(<r²>)^1/2	17.381

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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

using model chemistry: B2PLYP/6-31+G**

States and conformations

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