CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-315.236008
Energy at 298.15K
HF Energy	-315.236008
Nuclear repulsion energy	434.024712

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3049	3031	0.00
2	A_1g	2981	2964	0.00
3	A_1g	1442	1433	0.00
4	A_1g	1365	1357	0.00
5	A_1g	1217	1210	0.00
6	A_1g	855	850	0.00
7	A_1g	628	625	0.00
8	A_1g	372	370	0.00
9	A_1u	3065	3048	0.00
10	A_1u	1417	1409	0.00
11	A_1u	906	901	0.00
12	A_1u	262	260	0.00
13	A_1u	84i	83i	0.00
14	A_2g	3057	3040	0.00
15	A_2g	1382	1374	0.00
16	A_2g	898	893	0.00
17	A_2g	143	142	0.00
18	A_2u	3049	3031	127.43
19	A_2u	2975	2957	48.18
20	A_2u	1440	1431	22.41
21	A_2u	1344	1336	26.79
22	A_2u	1153	1146	29.47
23	A_2u	790	786	4.47
24	A_2u	463	460	0.05
25	E_g	3066	3048	0.00
25	E_g	3066	3048	0.00
26	E_g	3041	3024	0.00
26	E_g	3041	3024	0.00
27	E_g	2970	2953	0.00
27	E_g	2970	2953	0.00
28	E_g	1440	1431	0.00
28	E_g	1440	1431	0.00
29	E_g	1405	1397	0.00
29	E_g	1405	1397	0.00
30	E_g	1320	1312	0.00
30	E_g	1320	1312	0.00
31	E_g	1224	1217	0.00
31	E_g	1224	1217	0.00
32	E_g	1008	1002	0.00
32	E_g	1008	1002	0.00
33	E_g	899	893	0.00
33	E_g	899	893	0.00
34	E_g	452	449	0.00
34	E_g	452	449	0.00
35	E_g	369	367	0.00
35	E_g	369	367	0.00
36	E_g	223	221	0.00
36	E_g	223	221	0.00
37	E_u	3064	3046	86.75
37	E_u	3064	3046	86.76
38	E_u	3044	3026	5.30
38	E_u	3044	3026	5.30
39	E_u	2971	2954	48.97
39	E_u	2971	2954	48.94
40	E_u	1421	1413	8.37
40	E_u	1421	1413	8.37
41	E_u	1401	1393	0.49
41	E_u	1401	1393	0.49
42	E_u	1328	1320	10.28
42	E_u	1328	1320	10.28
43	E_u	1163	1156	5.77
43	E_u	1163	1156	5.77
44	E_u	963	958	0.08
44	E_u	963	958	0.08
45	E_u	909	903	1.89
45	E_u	909	903	1.89
46	E_u	370	368	0.06
46	E_u	370	368	0.06
47	E_u	295	293	0.00
47	E_u	295	293	0.00
48	E_u	231	230	0.02
48	E_u	231	230	0.02

Unscaled Zero Point Vibrational Energy (zpe) 51659.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 51359.7 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 PBEPBE/cc-pVDZ

A	B	C
0.07670	0.05453	0.05453

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.798
C2	0.000	0.000	-0.798
C3	0.000	1.439	1.362
C4	-1.246	-0.720	1.362
C5	1.246	-0.720	1.362
C6	0.000	-1.439	-1.362
C7	-1.246	0.720	-1.362
C8	1.246	0.720	-1.362
H9	0.000	1.406	2.471
H10	-0.896	2.013	1.053
H11	0.896	2.013	1.053
H12	-1.218	-0.703	2.471
H13	-1.295	-1.783	1.053
H14	-2.191	-0.230	1.053
H15	1.218	-0.703	2.471
H16	2.191	-0.230	1.053
H17	1.295	-1.783	1.053
H18	0.000	-1.406	-2.471
H19	-0.896	-2.013	-1.053
H20	0.896	-2.013	-1.053
H21	-1.218	0.703	-2.471
H22	-1.295	1.783	-1.053
H23	-2.191	0.230	-1.053
H24	1.218	0.703	-2.471
H25	2.191	0.230	-1.053
H26	1.295	1.783	-1.053

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		1.5957	1.5458	1.5458	1.5458	2.5955	2.5955	2.5955	2.1858	2.2180	2.2180	2.1858	2.2180	2.2180	2.1858	2.2180	2.2180	3.5588	2.8777	2.8777	3.5588	2.8777	2.8777	3.5588	2.8777	2.8777
C2	1.5957		2.5955	2.5955	2.5955	1.5458	1.5458	1.5458	3.5588	2.8777	2.8777	3.5588	2.8777	2.8777	3.5588	2.8777	2.8777	2.1858	2.2180	2.2180	2.1858	2.2180	2.2180	2.1858	2.2180	2.2180
C3	1.5458	2.5955		2.4926	2.4926	3.9631	3.0811	3.0811	1.1097	1.1080	1.1080	2.7023	3.4858	2.7717	2.7023	2.7717	3.4858	4.7740	4.3073	4.3073	4.0891	2.7622	3.4783	4.0891	3.4783	2.7622
C4	1.5458	2.5955	2.4926		2.4926	3.0811	3.0811	3.9631	2.7023	2.7717	3.4858	1.1097	1.1080	1.1080	2.7023	3.4858	2.7717	4.0891	2.7622	3.4783	4.0891	3.4783	2.7622	4.7740	4.3073	4.3073
C5	1.5458	2.5955	2.4926	2.4926		3.0811	3.9631	3.0811	2.7023	3.4858	2.7717	2.7023	2.7717	3.4858	1.1097	1.1080	1.1080	4.0891	3.4783	2.7622	4.7740	4.3073	4.3073	4.0891	2.7622	3.4783
C6	2.5955	1.5458	3.9631	3.0811	3.0811		2.4926	2.4926	4.7740	4.3073	4.3073	4.0891	2.7622	3.4783	4.0891	3.4783	2.7622	1.1097	1.1080	1.1080	2.7023	3.4858	2.7717	2.7023	2.7717	3.4858
C7	2.5955	1.5458	3.0811	3.0811	3.9631	2.4926		2.4926	4.0891	2.7622	3.4783	4.0891	3.4783	2.7622	4.7740	4.3073	4.3073	2.7023	2.7717	3.4858	1.1097	1.1080	1.1080	2.7023	3.4858	2.7717
C8	2.5955	1.5458	3.0811	3.9631	3.0811	2.4926	2.4926		4.0891	3.4783	2.7622	4.7740	4.3073	4.3073	4.0891	2.7622	3.4783	2.7023	3.4858	2.7717	2.7023	2.7717	3.4858	1.1097	1.1080	1.1080
H9	2.1858	3.5588	1.1097	2.7023	2.7023	4.7740	4.0891	4.0891		1.7837	1.7837	2.4355	3.7222	3.0803	2.4355	3.0803	3.7222	5.6868	4.9915	4.9915	5.1388	3.7739	4.3138	5.1388	4.3138	3.7739
H10	2.2180	2.8777	1.1080	2.7717	3.4858	4.3073	2.7622	3.4783	1.7837		1.7928	3.0803	3.8160	2.5895	3.7222	3.8160	4.3823	4.9915	4.5432	4.8842	3.7739	2.1565	3.0485	4.3138	4.1412	3.0485
H11	2.2180	2.8777	1.1080	3.4858	2.7717	4.3073	3.4783	2.7622	1.7837	1.7928		3.7222	4.3823	3.8160	3.0803	2.5895	3.8160	4.9915	4.8842	4.5432	4.3138	3.0485	4.1412	3.7739	3.0485	2.1565
H12	2.1858	3.5588	2.7023	1.1097	2.7023	4.0891	4.0891	4.7740	2.4355	3.0803	3.7222		1.7837	1.7837	2.4355	3.7222	3.0803	5.1388	3.7739	4.3138	5.1388	4.3138	3.7739	5.6868	4.9915	4.9915
H13	2.2180	2.8777	3.4858	1.1080	2.7717	2.7622	3.4783	4.3073	3.7222	3.8160	4.3823	1.7837		1.7928	3.0803	3.8160	2.5895	3.7739	2.1565	3.0485	4.3138	4.1412	3.0485	4.9915	4.5432	4.8842
H14	2.2180	2.8777	2.7717	1.1080	3.4858	3.4783	2.7622	4.3073	3.0803	2.5895	3.8160	1.7837	1.7928		3.7222	4.3823	3.8160	4.3138	3.0485	4.1412	3.7739	3.0485	2.1565	4.9915	4.8842	4.5432
H15	2.1858	3.5588	2.7023	2.7023	1.1097	4.0891	4.7740	4.0891	2.4355	3.7222	3.0803	2.4355	3.0803	3.7222		1.7837	1.7837	5.1388	4.3138	3.7739	5.6868	4.9915	4.9915	5.1388	3.7739	4.3138
H16	2.2180	2.8777	2.7717	3.4858	1.1080	3.4783	4.3073	2.7622	3.0803	3.8160	2.5895	3.7222	3.8160	4.3823	1.7837		1.7928	4.3138	4.1412	3.0485	4.9915	4.5432	4.8842	3.7739	2.1565	3.0485
H17	2.2180	2.8777	3.4858	2.7717	1.1080	2.7622	4.3073	3.4783	3.7222	4.3823	3.8160	3.0803	2.5895	3.8160	1.7837	1.7928		3.7739	3.0485	2.1565	4.9915	4.8842	4.5432	4.3138	3.0485	4.1412
H18	3.5588	2.1858	4.7740	4.0891	4.0891	1.1097	2.7023	2.7023	5.6868	4.9915	4.9915	5.1388	3.7739	4.3138	5.1388	4.3138	3.7739		1.7837	1.7837	2.4355	3.7222	3.0803	2.4355	3.0803	3.7222
H19	2.8777	2.2180	4.3073	2.7622	3.4783	1.1080	2.7717	3.4858	4.9915	4.5432	4.8842	3.7739	2.1565	3.0485	4.3138	4.1412	3.0485	1.7837		1.7928	3.0803	3.8160	2.5895	3.7222	3.8160	4.3823
H20	2.8777	2.2180	4.3073	3.4783	2.7622	1.1080	3.4858	2.7717	4.9915	4.8842	4.5432	4.3138	3.0485	4.1412	3.7739	3.0485	2.1565	1.7837	1.7928		3.7222	4.3823	3.8160	3.0803	2.5895	3.8160
H21	3.5588	2.1858	4.0891	4.0891	4.7740	2.7023	1.1097	2.7023	5.1388	3.7739	4.3138	5.1388	4.3138	3.7739	5.6868	4.9915	4.9915	2.4355	3.0803	3.7222		1.7837	1.7837	2.4355	3.7222	3.0803
H22	2.8777	2.2180	2.7622	3.4783	4.3073	3.4858	1.1080	2.7717	3.7739	2.1565	3.0485	4.3138	4.1412	3.0485	4.9915	4.5432	4.8842	3.7222	3.8160	4.3823	1.7837		1.7928	3.0803	3.8160	2.5895
H23	2.8777	2.2180	3.4783	2.7622	4.3073	2.7717	1.1080	3.4858	4.3138	3.0485	4.1412	3.7739	3.0485	2.1565	4.9915	4.8842	4.5432	3.0803	2.5895	3.8160	1.7837	1.7928		3.7222	4.3823	3.8160
H24	3.5588	2.1858	4.0891	4.7740	4.0891	2.7023	2.7023	1.1097	5.1388	4.3138	3.7739	5.6868	4.9915	4.9915	5.1388	3.7739	4.3138	2.4355	3.7222	3.0803	2.4355	3.0803	3.7222		1.7837	1.7837
H25	2.8777	2.2180	3.4783	4.3073	2.7622	2.7717	3.4858	1.1080	4.3138	4.1412	3.0485	4.9915	4.5432	4.8842	3.7739	2.1565	3.0485	3.0803	3.8160	2.5895	3.7222	3.8160	4.3823	1.7837		1.7928
H26	2.8777	2.2180	2.7622	4.3073	3.4783	3.4858	2.7717	1.1080	3.7739	3.0485	2.1565	4.9915	4.8842	4.5432	4.3138	3.0485	4.1412	3.7222	4.3823	3.8160	3.0803	2.5895	3.8160	1.7837	1.7928

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.412	C1	C2	C7	111.412
C1	C2	C8	111.412	C1	C3	H9	109.710
C1	C3	H10	112.341	C1	C3	H11	112.341
C1	C4	H12	109.710	C1	C4	H13	112.341
C1	C4	H14	112.341	C1	C5	H15	109.710
C1	C5	H16	112.341	C1	C5	H17	112.341
C2	C1	C3	111.412	C2	C1	C4	111.412
C2	C1	C5	111.412	C2	C6	H18	109.710
C2	C6	H19	112.341	C2	C6	H20	112.341
C2	C7	H21	109.710	C2	C7	H22	112.341
C2	C7	H23	112.341	C2	C8	H24	109.710
C2	C8	H25	112.341	C2	C8	H26	112.341
C3	C1	C4	107.463	C3	C1	C5	107.463
C4	C1	C5	107.463	C6	C2	C7	107.463
C6	C2	C8	107.463	C7	C2	C8	107.463
H9	C3	H10	107.090	H9	C3	H11	107.090
H10	C3	H11	107.998	H12	C4	H13	107.090
H12	C4	H14	107.090	H13	C4	H14	107.998
H15	C5	H16	107.090	H15	C5	H17	107.090
H16	C5	H17	107.998	H18	C6	H19	107.090
H18	C6	H20	107.090	H19	C6	H20	107.998
H21	C7	H22	107.090	H21	C7	H23	107.090
H22	C7	H23	107.998	H24	C8	H25	107.090
H24	C8	H26	107.090	H25	C8	H26	107.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.275
2	C	-0.275
3	C	0.031
4	C	0.031
5	C	0.031
6	C	0.031
7	C	0.031
8	C	0.031
9	H	0.018
10	H	0.021
11	H	0.021
12	H	0.018
13	H	0.021
14	H	0.021
15	H	0.018
16	H	0.021
17	H	0.021
18	H	0.018
19	H	0.021
20	H	0.021
21	H	0.018
22	H	0.021
23	H	0.021
24	H	0.018
25	H	0.021
26	H	0.021

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	-55.751	0.000	0.000
y	0.000	-55.751	0.000
z	0.000	0.000	-55.420

Traceless
	x	y	z
x	-0.165	0.000	0.000
y	0.000	-0.165	0.000
z	0.000	0.000	0.331

Polar
3z²-r²	0.662
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	13.506	0.000	0.000
y	0.000	13.506	0.000
z	0.000	0.000	14.755

<r²> (average value of r²) Å²

<r²>	303.823
(<r²>)^1/2	17.431

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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