CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-315.698905
Energy at 298.15K
HF Energy	-315.698905
Nuclear repulsion energy	437.931287

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3107	2987	0.00
2	A_1g	3049	2932	0.00
3	A_1g	1514	1456	0.00
4	A_1g	1430	1375	0.00
5	A_1g	1274	1225	0.00
6	A_1g	882	849	0.00
7	A_1g	643	618	0.00
8	A_1g	380	366	0.00
9	A_1u	3124	3004	0.00
10	A_1u	1496	1438	0.00
11	A_1u	949	913	0.00
12	A_1u	279	269	0.00
13	A_1u	82i	79i	0.00
14	A_2g	3113	2994	0.00
15	A_2g	1460	1404	0.00
16	A_2g	938	902	0.00
17	A_2g	150	145	0.00
18	A_2u	3105	2985	134.58
19	A_2u	3042	2925	58.14
20	A_2u	1513	1455	26.54
21	A_2u	1408	1354	32.14
22	A_2u	1203	1157	25.84
23	A_2u	804	773	3.42
24	A_2u	474	456	0.07
25	E_g	3125	3005	0.00
25	E_g	3125	3005	0.00
26	E_g	3097	2978	0.00
26	E_g	3097	2978	0.00
27	E_g	3037	2920	0.00
27	E_g	3037	2920	0.00
28	E_g	1516	1458	0.00
28	E_g	1516	1458	0.00
29	E_g	1480	1423	0.00
29	E_g	1480	1423	0.00
30	E_g	1383	1330	0.00
30	E_g	1383	1330	0.00
31	E_g	1269	1220	0.00
31	E_g	1269	1220	0.00
32	E_g	1054	1014	0.00
32	E_g	1054	1014	0.00
33	E_g	926	890	0.00
33	E_g	926	890	0.00
34	E_g	464	446	0.00
34	E_g	464	446	0.00
35	E_g	383	368	0.00
35	E_g	383	368	0.00
36	E_g	228	219	0.00
36	E_g	228	219	0.00
37	E_u	3122	3002	99.29
37	E_u	3122	3002	99.28
38	E_u	3100	2981	5.70
38	E_u	3100	2981	5.69
39	E_u	3039	2922	46.20
39	E_u	3039	2922	46.20
40	E_u	1497	1439	10.83
40	E_u	1497	1439	10.83
41	E_u	1476	1420	1.11
41	E_u	1476	1420	1.11
42	E_u	1393	1339	17.02
42	E_u	1393	1339	17.02
43	E_u	1205	1159	5.43
43	E_u	1205	1159	5.43
44	E_u	1005	966	0.34
44	E_u	1005	966	0.34
45	E_u	936	900	1.32
45	E_u	936	900	1.32
46	E_u	378	364	0.07
46	E_u	378	364	0.07
47	E_u	303	291	0.01
47	E_u	303	291	0.01
48	E_u	234	225	0.04
48	E_u	234	225	0.04

Unscaled Zero Point Vibrational Energy (zpe) 53274.0 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 51228.3 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/cc-pVTZ

A	B	C
0.07798	0.05540	0.05540

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.790
C2	0.000	0.000	-0.790
C3	0.000	1.429	1.353
C4	-1.237	-0.714	1.353
C5	1.237	-0.714	1.353
C6	0.000	-1.429	-1.353
C7	-1.237	0.714	-1.353
C8	1.237	0.714	-1.353
H9	0.000	1.391	2.445
H10	-0.883	1.993	1.050
H11	0.883	1.993	1.050
H12	-1.205	-0.696	2.445
H13	-1.284	-1.761	1.050
H14	-2.167	-0.231	1.050
H15	1.205	-0.696	2.445
H16	2.167	-0.231	1.050
H17	1.284	-1.761	1.050
H18	0.000	-1.391	-2.445
H19	-0.883	-1.993	-1.050
H20	0.883	-1.993	-1.050
H21	-1.205	0.696	-2.445
H22	-1.284	1.761	-1.050
H23	-2.167	0.231	-1.050
H24	1.205	0.696	-2.445
H25	2.167	0.231	-1.050
H26	1.284	1.761	-1.050

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		1.5799	1.5357	1.5357	1.5357	2.5754	2.5754	2.5754	2.1620	2.1952	2.1952	2.1620	2.1952	2.1952	2.1620	2.1952	2.1952	3.5212	2.8526	2.8526	3.5212	2.8526	2.8526	3.5212	2.8526	2.8526
C2	1.5799		2.5754	2.5754	2.5754	1.5357	1.5357	1.5357	3.5212	2.8526	2.8526	3.5212	2.8526	2.8526	3.5212	2.8526	2.8526	2.1620	2.1952	2.1952	2.1620	2.1952	2.1952	2.1620	2.1952	2.1952
C3	1.5357	2.5754		2.4749	2.4749	3.9352	3.0595	3.0595	1.0926	1.0907	1.0907	2.6756	3.4523	2.7470	2.6756	2.7470	3.4523	4.7301	4.2734	4.2734	4.0509	2.7447	3.4504	4.0509	3.4504	2.7447
C4	1.5357	2.5754	2.4749		2.4749	3.0595	3.0595	3.9352	2.6756	2.7470	3.4523	1.0926	1.0907	1.0907	2.6756	3.4523	2.7470	4.0509	2.7447	3.4504	4.0509	3.4504	2.7447	4.7301	4.2734	4.2734
C5	1.5357	2.5754	2.4749	2.4749		3.0595	3.9352	3.0595	2.6756	3.4523	2.7470	2.6756	2.7470	3.4523	1.0926	1.0907	1.0907	4.0509	3.4504	2.7447	4.7301	4.2734	4.2734	4.0509	2.7447	3.4504
C6	2.5754	1.5357	3.9352	3.0595	3.0595		2.4749	2.4749	4.7301	4.2734	4.2734	4.0509	2.7447	3.4504	4.0509	3.4504	2.7447	1.0926	1.0907	1.0907	2.6756	3.4523	2.7470	2.6756	2.7470	3.4523
C7	2.5754	1.5357	3.0595	3.0595	3.9352	2.4749		2.4749	4.0509	2.7447	3.4504	4.0509	3.4504	2.7447	4.7301	4.2734	4.2734	2.6756	2.7470	3.4523	1.0926	1.0907	1.0907	2.6756	3.4523	2.7470
C8	2.5754	1.5357	3.0595	3.9352	3.0595	2.4749	2.4749		4.0509	3.4504	2.7447	4.7301	4.2734	4.2734	4.0509	2.7447	3.4504	2.6756	3.4523	2.7470	2.6756	2.7470	3.4523	1.0926	1.0907	1.0907
H9	2.1620	3.5212	1.0926	2.6756	2.6756	4.7301	4.0509	4.0509		1.7568	1.7568	2.4101	3.6788	3.0457	2.4101	3.0457	3.6788	5.6258	4.9444	4.9444	5.0834	3.7416	4.2729	5.0834	4.2729	3.7416
H10	2.1952	2.8526	1.0907	2.7470	3.4523	4.2734	2.7447	3.4504	1.7568		1.7665	3.0457	3.7755	2.5684	3.6788	3.7755	4.3349	4.9444	4.5052	4.8391	3.7416	2.1508	3.0270	4.2729	4.1013	3.0270
H11	2.1952	2.8526	1.0907	3.4523	2.7470	4.2734	3.4504	2.7447	1.7568	1.7665		3.6788	4.3349	3.7755	3.0457	2.5684	3.7755	4.9444	4.8391	4.5052	4.2729	3.0270	4.1013	3.7416	3.0270	2.1508
H12	2.1620	3.5212	2.6756	1.0926	2.6756	4.0509	4.0509	4.7301	2.4101	3.0457	3.6788		1.7568	1.7568	2.4101	3.6788	3.0457	5.0834	3.7416	4.2729	5.0834	4.2729	3.7416	5.6258	4.9444	4.9444
H13	2.1952	2.8526	3.4523	1.0907	2.7470	2.7447	3.4504	4.2734	3.6788	3.7755	4.3349	1.7568		1.7665	3.0457	3.7755	2.5684	3.7416	2.1508	3.0270	4.2729	4.1013	3.0270	4.9444	4.5052	4.8391
H14	2.1952	2.8526	2.7470	1.0907	3.4523	3.4504	2.7447	4.2734	3.0457	2.5684	3.7755	1.7568	1.7665		3.6788	4.3349	3.7755	4.2729	3.0270	4.1013	3.7416	3.0270	2.1508	4.9444	4.8391	4.5052
H15	2.1620	3.5212	2.6756	2.6756	1.0926	4.0509	4.7301	4.0509	2.4101	3.6788	3.0457	2.4101	3.0457	3.6788		1.7568	1.7568	5.0834	4.2729	3.7416	5.6258	4.9444	4.9444	5.0834	3.7416	4.2729
H16	2.1952	2.8526	2.7470	3.4523	1.0907	3.4504	4.2734	2.7447	3.0457	3.7755	2.5684	3.6788	3.7755	4.3349	1.7568		1.7665	4.2729	4.1013	3.0270	4.9444	4.5052	4.8391	3.7416	2.1508	3.0270
H17	2.1952	2.8526	3.4523	2.7470	1.0907	2.7447	4.2734	3.4504	3.6788	4.3349	3.7755	3.0457	2.5684	3.7755	1.7568	1.7665		3.7416	3.0270	2.1508	4.9444	4.8391	4.5052	4.2729	3.0270	4.1013
H18	3.5212	2.1620	4.7301	4.0509	4.0509	1.0926	2.6756	2.6756	5.6258	4.9444	4.9444	5.0834	3.7416	4.2729	5.0834	4.2729	3.7416		1.7568	1.7568	2.4101	3.6788	3.0457	2.4101	3.0457	3.6788
H19	2.8526	2.1952	4.2734	2.7447	3.4504	1.0907	2.7470	3.4523	4.9444	4.5052	4.8391	3.7416	2.1508	3.0270	4.2729	4.1013	3.0270	1.7568		1.7665	3.0457	3.7755	2.5684	3.6788	3.7755	4.3349
H20	2.8526	2.1952	4.2734	3.4504	2.7447	1.0907	3.4523	2.7470	4.9444	4.8391	4.5052	4.2729	3.0270	4.1013	3.7416	3.0270	2.1508	1.7568	1.7665		3.6788	4.3349	3.7755	3.0457	2.5684	3.7755
H21	3.5212	2.1620	4.0509	4.0509	4.7301	2.6756	1.0926	2.6756	5.0834	3.7416	4.2729	5.0834	4.2729	3.7416	5.6258	4.9444	4.9444	2.4101	3.0457	3.6788		1.7568	1.7568	2.4101	3.6788	3.0457
H22	2.8526	2.1952	2.7447	3.4504	4.2734	3.4523	1.0907	2.7470	3.7416	2.1508	3.0270	4.2729	4.1013	3.0270	4.9444	4.5052	4.8391	3.6788	3.7755	4.3349	1.7568		1.7665	3.0457	3.7755	2.5684
H23	2.8526	2.1952	3.4504	2.7447	4.2734	2.7470	1.0907	3.4523	4.2729	3.0270	4.1013	3.7416	3.0270	2.1508	4.9444	4.8391	4.5052	3.0457	2.5684	3.7755	1.7568	1.7665		3.6788	4.3349	3.7755
H24	3.5212	2.1620	4.0509	4.7301	4.0509	2.6756	2.6756	1.0926	5.0834	4.2729	3.7416	5.6258	4.9444	4.9444	5.0834	3.7416	4.2729	2.4101	3.6788	3.0457	2.4101	3.0457	3.6788		1.7568	1.7568
H25	2.8526	2.1952	3.4504	4.2734	2.7447	2.7470	3.4523	1.0907	4.2729	4.1013	3.0270	4.9444	4.5052	4.8391	3.7416	2.1508	3.0270	3.0457	3.7755	2.5684	3.6788	3.7755	4.3349	1.7568		1.7665
H26	2.8526	2.1952	2.7447	4.2734	3.4504	3.4523	2.7470	1.0907	3.7416	3.0270	2.1508	4.9444	4.8391	4.5052	4.2729	3.0270	4.1013	3.6788	4.3349	3.7755	3.0457	2.5684	3.7755	1.7568	1.7665

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.496	C1	C2	C7	111.496
C1	C2	C8	111.496	C1	C3	H9	109.532
C1	C3	H10	112.297	C1	C3	H11	112.297
C1	C4	H12	109.532	C1	C4	H13	112.297
C1	C4	H14	112.297	C1	C5	H15	109.532
C1	C5	H16	112.297	C1	C5	H17	112.297
C2	C1	C3	111.496	C2	C1	C4	111.496
C2	C1	C5	111.496	C2	C6	H18	109.532
C2	C6	H19	112.297	C2	C6	H20	112.297
C2	C7	H21	109.532	C2	C7	H22	112.297
C2	C7	H23	112.297	C2	C8	H24	109.532
C2	C8	H25	112.297	C2	C8	H26	112.297
C3	C1	C4	107.373	C3	C1	C5	107.373
C4	C1	C5	107.373	C6	C2	C7	107.373
C6	C2	C8	107.373	C7	C2	C8	107.373
H9	C3	H10	107.151	H9	C3	H11	107.151
H10	C3	H11	108.155	H12	C4	H13	107.151
H12	C4	H14	107.151	H13	C4	H14	108.155
H15	C5	H16	107.151	H15	C5	H17	107.151
H16	C5	H17	108.155	H18	C6	H19	107.151
H18	C6	H20	107.151	H19	C6	H20	108.155
H21	C7	H22	107.151	H21	C7	H23	107.151
H22	C7	H23	108.155	H24	C8	H25	107.151
H24	C8	H26	107.151	H25	C8	H26	108.155

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.094
2	C	0.094
3	C	-0.314
4	C	-0.314
5	C	-0.314
6	C	-0.314
7	C	-0.314
8	C	-0.314
9	H	0.092
10	H	0.095
11	H	0.095
12	H	0.092
13	H	0.095
14	H	0.095
15	H	0.092
16	H	0.095
17	H	0.095
18	H	0.092
19	H	0.095
20	H	0.095
21	H	0.092
22	H	0.095
23	H	0.095
24	H	0.092
25	H	0.095
26	H	0.095

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	-55.603	0.000	0.000
y	0.000	-55.603	0.000
z	0.000	0.000	-55.219

Traceless
	x	y	z
x	-0.192	0.000	0.000
y	0.000	-0.192	0.000
z	0.000	0.000	0.384

Polar
3z²-r²	0.768
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	13.898	0.000	0.000
y	0.000	13.898	-0.000
z	0.000	-0.000	15.023

<r²> (average value of r²) Å²

<r²>	299.239
(<r²>)^1/2	17.299

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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