CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVDZ

	hartrees
Energy at 0K	-315.235913
Energy at 298.15K
HF Energy	-315.235913
Nuclear repulsion energy	434.043447

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 PBEPBEultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3048	3030	0.00
2	A_1g	2979	2962	0.00
3	A_1g	1442	1434	0.00
4	A_1g	1366	1358	0.00
5	A_1g	1215	1208	0.00
6	A_1g	854	849	0.00
7	A_1g	627	624	0.00
8	A_1g	361	359	0.00
9	A_1u	3062	3044	0.00
10	A_1u	1414	1406	0.00
11	A_1u	911	906	0.00
12	A_1u	246	245	0.00
13	A_1u	75i	75i	0.00
14	A_2g	3052	3034	0.00
15	A_2g	1384	1376	0.00
16	A_2g	903	897	0.00
17	A_2g	164	163	0.00
18	A_2u	3047	3029	136.29
19	A_2u	2971	2954	39.29
20	A_2u	1443	1435	21.57
21	A_2u	1345	1338	27.59
22	A_2u	1152	1146	29.17
23	A_2u	792	787	4.43
24	A_2u	464	461	0.05
25	E_g	3062	3044	0.00
25	E_g	3062	3044	0.00
26	E_g	3039	3022	0.00
26	E_g	3039	3022	0.00
27	E_g	2967	2950	0.00
27	E_g	2967	2950	0.00
28	E_g	1438	1429	0.00
28	E_g	1438	1429	0.00
29	E_g	1407	1399	0.00
29	E_g	1407	1399	0.00
30	E_g	1321	1314	0.00
30	E_g	1321	1314	0.00
31	E_g	1223	1216	0.00
31	E_g	1223	1216	0.00
32	E_g	1011	1006	0.00
32	E_g	1011	1006	0.00
33	E_g	901	896	0.00
33	E_g	901	896	0.00
34	E_g	455	452	0.00
34	E_g	455	452	0.00
35	E_g	360	358	0.00
35	E_g	360	358	0.00
36	E_g	233	232	0.00
36	E_g	233	232	0.00
37	E_u	3059	3041	89.25
37	E_u	3059	3041	89.25
38	E_u	3042	3024	1.62
38	E_u	3042	3024	1.62
39	E_u	2969	2952	50.29
39	E_u	2969	2952	50.30
40	E_u	1421	1413	8.44
40	E_u	1421	1413	8.45
41	E_u	1402	1394	0.29
41	E_u	1402	1394	0.29
42	E_u	1330	1322	10.38
42	E_u	1330	1322	10.38
43	E_u	1163	1156	6.13
43	E_u	1163	1156	6.13
44	E_u	966	960	0.06
44	E_u	966	960	0.06
45	E_u	911	906	1.84
45	E_u	911	906	1.84
46	E_u	372	370	0.04
46	E_u	372	370	0.04
47	E_u	282	280	0.00
47	E_u	282	280	0.00
48	E_u	247	246	0.02
48	E_u	247	246	0.02

Unscaled Zero Point Vibrational Energy (zpe) 51664.3 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 51364.6 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 PBEPBEultrafine/cc-pVDZ

A	B	C
0.07668	0.05455	0.05455

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

Geometric Data calculated at PBEPBEultrafine/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	1.408	2.471
H10	-0.896	2.013	1.052
H11	0.896	2.013	1.052
H12	-1.219	-0.704	2.471
H13	-1.295	-1.783	1.052
H14	-2.191	-0.230	1.052
H15	1.219	-0.704	2.471
H16	2.191	-0.230	1.052
H17	1.295	-1.783	1.052
H18	0.000	-1.408	-2.471
H19	-0.896	-2.013	-1.052
H20	0.896	-2.013	-1.052
H21	-1.219	0.704	-2.471
H22	-1.295	1.783	-1.052
H23	-2.191	0.230	-1.052
H24	1.219	0.704	-2.471
H25	2.191	0.230	-1.052
H26	1.295	1.783	-1.052

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		1.5959	1.5458	1.5458	1.5458	2.5953	2.5953	2.5953	2.1863	2.2178	2.2178	2.1863	2.2178	2.2178	2.1863	2.2178	2.2178	3.5590	2.8769	2.8769	3.5590	2.8769	2.8769	3.5590	2.8769	2.8769
C2	1.5959		2.5953	2.5953	2.5953	1.5458	1.5458	1.5458	3.5590	2.8769	2.8769	3.5590	2.8769	2.8769	3.5590	2.8769	2.8769	2.1863	2.2178	2.2178	2.1863	2.2178	2.2178	2.1863	2.2178	2.2178
C3	1.5458	2.5953		2.4930	2.4930	3.9627	3.0803	3.0803	1.1096	1.1081	1.1081	2.7036	3.4861	2.7719	2.7036	2.7719	3.4861	4.7742	4.3065	4.3065	4.0884	2.7606	3.4771	4.0884	3.4771	2.7606
C4	1.5458	2.5953	2.4930		2.4930	3.0803	3.0803	3.9627	2.7036	2.7719	3.4861	1.1096	1.1081	1.1081	2.7036	3.4861	2.7719	4.0884	2.7606	3.4771	4.0884	3.4771	2.7606	4.7742	4.3065	4.3065
C5	1.5458	2.5953	2.4930	2.4930		3.0803	3.9627	3.0803	2.7036	3.4861	2.7719	2.7036	2.7719	3.4861	1.1096	1.1081	1.1081	4.0884	3.4771	2.7606	4.7742	4.3065	4.3065	4.0884	2.7606	3.4771
C6	2.5953	1.5458	3.9627	3.0803	3.0803		2.4930	2.4930	4.7742	4.3065	4.3065	4.0884	2.7606	3.4771	4.0884	3.4771	2.7606	1.1096	1.1081	1.1081	2.7036	3.4861	2.7719	2.7036	2.7719	3.4861
C7	2.5953	1.5458	3.0803	3.0803	3.9627	2.4930		2.4930	4.0884	2.7606	3.4771	4.0884	3.4771	2.7606	4.7742	4.3065	4.3065	2.7036	2.7719	3.4861	1.1096	1.1081	1.1081	2.7036	3.4861	2.7719
C8	2.5953	1.5458	3.0803	3.9627	3.0803	2.4930	2.4930		4.0884	3.4771	2.7606	4.7742	4.3065	4.3065	4.0884	2.7606	3.4771	2.7036	3.4861	2.7719	2.7036	2.7719	3.4861	1.1096	1.1081	1.1081
H9	2.1863	3.5590	1.1096	2.7036	2.7036	4.7742	4.0884	4.0884		1.7838	1.7838	2.4381	3.7237	3.0814	2.4381	3.0814	3.7237	5.6873	4.9913	4.9913	5.1382	3.7721	4.3127	5.1382	4.3127	3.7721
H10	2.2178	2.8769	1.1081	2.7719	3.4861	4.3065	2.7606	3.4771	1.7838		1.7928	3.0814	3.8160	2.5895	3.7237	3.8160	4.3822	4.9913	4.5420	4.8830	3.7721	2.1540	3.0467	4.3127	4.1398	3.0467
H11	2.2178	2.8769	1.1081	3.4861	2.7719	4.3065	3.4771	2.7606	1.7838	1.7928		3.7237	4.3822	3.8160	3.0814	2.5895	3.8160	4.9913	4.8830	4.5420	4.3127	3.0467	4.1398	3.7721	3.0467	2.1540
H12	2.1863	3.5590	2.7036	1.1096	2.7036	4.0884	4.0884	4.7742	2.4381	3.0814	3.7237		1.7838	1.7838	2.4381	3.7237	3.0814	5.1382	3.7721	4.3127	5.1382	4.3127	3.7721	5.6873	4.9913	4.9913
H13	2.2178	2.8769	3.4861	1.1081	2.7719	2.7606	3.4771	4.3065	3.7237	3.8160	4.3822	1.7838		1.7928	3.0814	3.8160	2.5895	3.7721	2.1540	3.0467	4.3127	4.1398	3.0467	4.9913	4.5420	4.8830
H14	2.2178	2.8769	2.7719	1.1081	3.4861	3.4771	2.7606	4.3065	3.0814	2.5895	3.8160	1.7838	1.7928		3.7237	4.3822	3.8160	4.3127	3.0467	4.1398	3.7721	3.0467	2.1540	4.9913	4.8830	4.5420
H15	2.1863	3.5590	2.7036	2.7036	1.1096	4.0884	4.7742	4.0884	2.4381	3.7237	3.0814	2.4381	3.0814	3.7237		1.7838	1.7838	5.1382	4.3127	3.7721	5.6873	4.9913	4.9913	5.1382	3.7721	4.3127
H16	2.2178	2.8769	2.7719	3.4861	1.1081	3.4771	4.3065	2.7606	3.0814	3.8160	2.5895	3.7237	3.8160	4.3822	1.7838		1.7928	4.3127	4.1398	3.0467	4.9913	4.5420	4.8830	3.7721	2.1540	3.0467
H17	2.2178	2.8769	3.4861	2.7719	1.1081	2.7606	4.3065	3.4771	3.7237	4.3822	3.8160	3.0814	2.5895	3.8160	1.7838	1.7928		3.7721	3.0467	2.1540	4.9913	4.8830	4.5420	4.3127	3.0467	4.1398
H18	3.5590	2.1863	4.7742	4.0884	4.0884	1.1096	2.7036	2.7036	5.6873	4.9913	4.9913	5.1382	3.7721	4.3127	5.1382	4.3127	3.7721		1.7838	1.7838	2.4381	3.7237	3.0814	2.4381	3.0814	3.7237
H19	2.8769	2.2178	4.3065	2.7606	3.4771	1.1081	2.7719	3.4861	4.9913	4.5420	4.8830	3.7721	2.1540	3.0467	4.3127	4.1398	3.0467	1.7838		1.7928	3.0814	3.8160	2.5895	3.7237	3.8160	4.3822
H20	2.8769	2.2178	4.3065	3.4771	2.7606	1.1081	3.4861	2.7719	4.9913	4.8830	4.5420	4.3127	3.0467	4.1398	3.7721	3.0467	2.1540	1.7838	1.7928		3.7237	4.3822	3.8160	3.0814	2.5895	3.8160
H21	3.5590	2.1863	4.0884	4.0884	4.7742	2.7036	1.1096	2.7036	5.1382	3.7721	4.3127	5.1382	4.3127	3.7721	5.6873	4.9913	4.9913	2.4381	3.0814	3.7237		1.7838	1.7838	2.4381	3.7237	3.0814
H22	2.8769	2.2178	2.7606	3.4771	4.3065	3.4861	1.1081	2.7719	3.7721	2.1540	3.0467	4.3127	4.1398	3.0467	4.9913	4.5420	4.8830	3.7237	3.8160	4.3822	1.7838		1.7928	3.0814	3.8160	2.5895
H23	2.8769	2.2178	3.4771	2.7606	4.3065	2.7719	1.1081	3.4861	4.3127	3.0467	4.1398	3.7721	3.0467	2.1540	4.9913	4.8830	4.5420	3.0814	2.5895	3.8160	1.7838	1.7928		3.7237	4.3822	3.8160
H24	3.5590	2.1863	4.0884	4.7742	4.0884	2.7036	2.7036	1.1096	5.1382	4.3127	3.7721	5.6873	4.9913	4.9913	5.1382	3.7721	4.3127	2.4381	3.7237	3.0814	2.4381	3.0814	3.7237		1.7838	1.7838
H25	2.8769	2.2178	3.4771	4.3065	2.7606	2.7719	3.4861	1.1081	4.3127	4.1398	3.0467	4.9913	4.5420	4.8830	3.7721	2.1540	3.0467	3.0814	3.8160	2.5895	3.7237	3.8160	4.3822	1.7838		1.7928
H26	2.8769	2.2178	2.7606	4.3065	3.4771	3.4861	2.7719	1.1081	3.7721	3.0467	2.1540	4.9913	4.8830	4.5420	4.3127	3.0467	4.1398	3.7237	4.3822	3.8160	3.0814	2.5895	3.8160	1.7838	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	111.389	C1	C2	C7	111.389
C1	C2	C8	111.389	C1	C3	H9	109.752
C1	C3	H10	112.323	C1	C3	H11	112.323
C1	C4	H12	109.752	C1	C4	H13	112.323
C1	C4	H14	112.323	C1	C5	H15	109.752
C1	C5	H16	112.323	C1	C5	H17	112.323
C2	C1	C3	111.389	C2	C1	C4	111.389
C2	C1	C5	111.389	C2	C6	H18	109.752
C2	C6	H19	112.323	C2	C6	H20	112.323
C2	C7	H21	109.752	C2	C7	H22	112.323
C2	C7	H23	112.323	C2	C8	H24	109.752
C2	C8	H25	112.323	C2	C8	H26	112.323
C3	C1	C4	107.488	C3	C1	C5	107.488
C4	C1	C5	107.488	C6	C2	C7	107.488
C6	C2	C8	107.488	C7	C2	C8	107.488
H9	C3	H10	107.096	H9	C3	H11	107.096
H10	C3	H11	107.984	H12	C4	H13	107.096
H12	C4	H14	107.096	H13	C4	H14	107.984
H15	C5	H16	107.096	H15	C5	H17	107.096
H16	C5	H17	107.984	H18	C6	H19	107.096
H18	C6	H20	107.096	H19	C6	H20	107.984
H21	C7	H22	107.096	H21	C7	H23	107.096
H22	C7	H23	107.984	H24	C8	H25	107.096
H24	C8	H26	107.096	H25	C8	H26	107.984

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/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	-55.752	0.000	0.000
y	0.000	-55.752	0.000
z	0.000	0.000	-55.420

Traceless
	x	y	z
x	-0.166	0.000	0.000
y	0.000	-0.166	0.000
z	0.000	0.000	0.332

Polar
3z²-r²	0.664
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	13.505	0.000	0.000
y	0.000	13.505	0.000
z	0.000	0.000	14.755

<r²> (average value of r²) Å²

<r²>	303.771
(<r²>)^1/2	17.429

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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