CCCBDB calculation results Page

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

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-314.993576
Energy at 298.15K	-314.982662
HF Energy	-313.417392
Nuclear repulsion energy	436.196907

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 CBS-Q

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3268	3268	0.00
2	A_1g	3213	3213	0.00
3	A_1g	1664	1664	0.00
4	A_1g	1587	1587	0.00
5	A_1g	1409	1409	0.00
6	A_1g	962	962	0.00
7	A_1g	683	683	0.00
8	A_1g	405	405	0.00
9	A_1u	3285	3285	0.00
10	A_1u	1646	1646	0.00
11	A_1u	1044	1044	0.00
12	A_1u	300	300	0.00
13	A_1u	88i	88i	0.00
14	A_2g	3261	3261	0.00
15	A_2g	1616	1616	0.00
16	A_2g	1030	1030	0.00
17	A_2g	180	180	0.00
18	A_2u	3260	3260	223.05
19	A_2u	3199	3199	54.86
20	A_2u	1665	1665	18.09
21	A_2u	1566	1566	16.85
22	A_2u	1316	1316	24.63
23	A_2u	851	851	1.26
24	A_2u	524	524	0.01
25	E_g	3285	3285	0.00
25	E_g	3285	3285	0.00
26	E_g	3248	3248	0.00
26	E_g	3248	3248	0.00
27	E_g	3192	3192	0.00
27	E_g	3192	3192	0.00
28	E_g	1666	1666	0.00
28	E_g	1666	1666	0.00
29	E_g	1631	1631	0.00
29	E_g	1631	1631	0.00
30	E_g	1542	1542	0.00
30	E_g	1542	1542	0.00
31	E_g	1381	1381	0.00
31	E_g	1381	1381	0.00
32	E_g	1162	1162	0.00
32	E_g	1162	1162	0.00
33	E_g	1002	1002	0.00
33	E_g	1002	1002	0.00
34	E_g	501	501	0.00
34	E_g	501	501	0.00
35	E_g	417	417	0.00
35	E_g	417	417	0.00
36	E_g	267	267	0.00
36	E_g	267	267	0.00
37	E_u	3279	3279	161.87
37	E_u	3279	3279	161.87
38	E_u	3251	3251	0.25
38	E_u	3251	3251	0.25
39	E_u	3196	3196	41.75
39	E_u	3196	3196	41.75
40	E_u	1648	1648	8.14
40	E_u	1648	1648	8.14
41	E_u	1629	1629	0.19
41	E_u	1629	1629	0.19
42	E_u	1549	1549	8.07
42	E_u	1549	1549	8.07
43	E_u	1310	1310	5.05
43	E_u	1310	1310	5.05
44	E_u	1106	1106	0.55
44	E_u	1106	1106	0.55
45	E_u	1005	1005	0.33
45	E_u	1005	1005	0.33
46	E_u	416	416	0.05
46	E_u	416	416	0.05
47	E_u	319	319	0.03
47	E_u	319	319	0.03
48	E_u	283	283	0.01
48	E_u	283	283	0.01

Unscaled Zero Point Vibrational Energy (zpe) 57205.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 57205.2 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 CBS-Q

A	B	C
0.07734	0.05552	0.05552

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

Geometric Data calculated at CBS-Q

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.802
C2	0.000	0.000	-0.802
C3	0.000	1.429	1.393
C4	-1.238	-0.715	1.393
C5	1.238	-0.715	1.393
C6	0.000	-1.429	-1.393
C7	-1.238	0.715	-1.393
C8	1.238	0.715	-1.393
H9	0.000	1.376	2.484
H10	-0.880	2.001	1.107
H11	0.880	2.001	1.107
H12	-1.192	-0.688	2.484
H13	-1.293	-1.763	1.107
H14	-2.173	-0.238	1.107
H15	1.192	-0.688	2.484
H16	2.173	-0.238	1.107
H17	1.293	-1.763	1.107
H18	0.000	-1.376	-2.484
H19	-0.880	-2.001	-1.107
H20	0.880	-2.001	-1.107
H21	-1.192	0.688	-2.484
H22	-1.293	1.763	-1.107
H23	-2.173	0.238	-1.107
H24	1.192	0.688	-2.484
H25	2.173	0.238	-1.107
H26	1.293	1.763	-1.107

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		1.6044	1.5465	1.5465	1.5465	2.6195	2.6195	2.6195	2.1725	2.2074	2.2074	2.1725	2.2074	2.2074	2.1725	2.2074	2.2074	3.5621	2.9026	2.9026	3.5621	2.9026	2.9026	3.5621	2.9026	2.9026
C2	1.6044		2.6195	2.6195	2.6195	1.5465	1.5465	1.5465	3.5621	2.9026	2.9026	3.5621	2.9026	2.9026	3.5621	2.9026	2.9026	2.1725	2.2074	2.2074	2.1725	2.2074	2.2074	2.1725	2.2074	2.2074
C3	1.5465	2.6195		2.4753	2.4753	3.9916	3.1314	3.1314	1.0917	1.0882	1.0882	2.6628	3.4559	2.7540	2.6628	2.7540	3.4559	4.7850	4.3351	4.3351	4.1228	2.8344	3.5203	4.1228	3.5203	2.8344
C4	1.5465	2.6195	2.4753		2.4753	3.1314	3.1314	3.9916	2.6628	2.7540	3.4559	1.0917	1.0882	1.0882	2.6628	3.4559	2.7540	4.1228	2.8344	3.5203	4.1228	3.5203	2.8344	4.7850	4.3351	4.3351
C5	1.5465	2.6195	2.4753	2.4753		3.1314	3.9916	3.1314	2.6628	3.4559	2.7540	2.6628	2.7540	3.4559	1.0917	1.0882	1.0882	4.1228	3.5203	2.8344	4.7850	4.3351	4.3351	4.1228	2.8344	3.5203
C6	2.6195	1.5465	3.9916	3.1314	3.1314		2.4753	2.4753	4.7850	4.3351	4.3351	4.1228	2.8344	3.5203	4.1228	3.5203	2.8344	1.0917	1.0882	1.0882	2.6628	3.4559	2.7540	2.6628	2.7540	3.4559
C7	2.6195	1.5465	3.1314	3.1314	3.9916	2.4753		2.4753	4.1228	2.8344	3.5203	4.1228	3.5203	2.8344	4.7850	4.3351	4.3351	2.6628	2.7540	3.4559	1.0917	1.0882	1.0882	2.6628	3.4559	2.7540
C8	2.6195	1.5465	3.1314	3.9916	3.1314	2.4753	2.4753		4.1228	3.5203	2.8344	4.7850	4.3351	4.3351	4.1228	2.8344	3.5203	2.6628	3.4559	2.7540	2.6628	2.7540	3.4559	1.0917	1.0882	1.0882
H9	2.1725	3.5621	1.0917	2.6628	2.6628	4.7850	4.1228	4.1228		1.7495	1.7495	2.3830	3.6631	3.0369	2.3830	3.0369	3.6631	5.6783	5.0071	5.0071	5.1541	3.8359	4.3485	5.1541	4.3485	3.8359
H10	2.2074	2.9026	1.0882	2.7540	3.4559	4.3351	2.8344	3.5203	1.7495		1.7608	3.0369	3.7867	2.5857	3.6631	3.7867	4.3465	5.0071	4.5739	4.9011	3.8359	2.2648	3.1116	4.3485	4.1636	3.1116
H11	2.2074	2.9026	1.0882	3.4559	2.7540	4.3351	3.5203	2.8344	1.7495	1.7608		3.6631	4.3465	3.7867	3.0369	2.5857	3.7867	5.0071	4.9011	4.5739	4.3485	3.1116	4.1636	3.8359	3.1116	2.2648
H12	2.1725	3.5621	2.6628	1.0917	2.6628	4.1228	4.1228	4.7850	2.3830	3.0369	3.6631		1.7495	1.7495	2.3830	3.6631	3.0369	5.1541	3.8359	4.3485	5.1541	4.3485	3.8359	5.6783	5.0071	5.0071
H13	2.2074	2.9026	3.4559	1.0882	2.7540	2.8344	3.5203	4.3351	3.6631	3.7867	4.3465	1.7495		1.7608	3.0369	3.7867	2.5857	3.8359	2.2648	3.1116	4.3485	4.1636	3.1116	5.0071	4.5739	4.9011
H14	2.2074	2.9026	2.7540	1.0882	3.4559	3.5203	2.8344	4.3351	3.0369	2.5857	3.7867	1.7495	1.7608		3.6631	4.3465	3.7867	4.3485	3.1116	4.1636	3.8359	3.1116	2.2648	5.0071	4.9011	4.5739
H15	2.1725	3.5621	2.6628	2.6628	1.0917	4.1228	4.7850	4.1228	2.3830	3.6631	3.0369	2.3830	3.0369	3.6631		1.7495	1.7495	5.1541	4.3485	3.8359	5.6783	5.0071	5.0071	5.1541	3.8359	4.3485
H16	2.2074	2.9026	2.7540	3.4559	1.0882	3.5203	4.3351	2.8344	3.0369	3.7867	2.5857	3.6631	3.7867	4.3465	1.7495		1.7608	4.3485	4.1636	3.1116	5.0071	4.5739	4.9011	3.8359	2.2648	3.1116
H17	2.2074	2.9026	3.4559	2.7540	1.0882	2.8344	4.3351	3.5203	3.6631	4.3465	3.7867	3.0369	2.5857	3.7867	1.7495	1.7608		3.8359	3.1116	2.2648	5.0071	4.9011	4.5739	4.3485	3.1116	4.1636
H18	3.5621	2.1725	4.7850	4.1228	4.1228	1.0917	2.6628	2.6628	5.6783	5.0071	5.0071	5.1541	3.8359	4.3485	5.1541	4.3485	3.8359		1.7495	1.7495	2.3830	3.6631	3.0369	2.3830	3.0369	3.6631
H19	2.9026	2.2074	4.3351	2.8344	3.5203	1.0882	2.7540	3.4559	5.0071	4.5739	4.9011	3.8359	2.2648	3.1116	4.3485	4.1636	3.1116	1.7495		1.7608	3.0369	3.7867	2.5857	3.6631	3.7867	4.3465
H20	2.9026	2.2074	4.3351	3.5203	2.8344	1.0882	3.4559	2.7540	5.0071	4.9011	4.5739	4.3485	3.1116	4.1636	3.8359	3.1116	2.2648	1.7495	1.7608		3.6631	4.3465	3.7867	3.0369	2.5857	3.7867
H21	3.5621	2.1725	4.1228	4.1228	4.7850	2.6628	1.0917	2.6628	5.1541	3.8359	4.3485	5.1541	4.3485	3.8359	5.6783	5.0071	5.0071	2.3830	3.0369	3.6631		1.7495	1.7495	2.3830	3.6631	3.0369
H22	2.9026	2.2074	2.8344	3.5203	4.3351	3.4559	1.0882	2.7540	3.8359	2.2648	3.1116	4.3485	4.1636	3.1116	5.0071	4.5739	4.9011	3.6631	3.7867	4.3465	1.7495		1.7608	3.0369	3.7867	2.5857
H23	2.9026	2.2074	3.5203	2.8344	4.3351	2.7540	1.0882	3.4559	4.3485	3.1116	4.1636	3.8359	3.1116	2.2648	5.0071	4.9011	4.5739	3.0369	2.5857	3.7867	1.7495	1.7608		3.6631	4.3465	3.7867
H24	3.5621	2.1725	4.1228	4.7850	4.1228	2.6628	2.6628	1.0917	5.1541	4.3485	3.8359	5.6783	5.0071	5.0071	5.1541	3.8359	4.3485	2.3830	3.6631	3.0369	2.3830	3.0369	3.6631		1.7495	1.7495
H25	2.9026	2.2074	3.5203	4.3351	2.8344	2.7540	3.4559	1.0882	4.3485	4.1636	3.1116	5.0071	4.5739	4.9011	3.8359	2.2648	3.1116	3.0369	3.7867	2.5857	3.6631	3.7867	4.3465	1.7495		1.7608
H26	2.9026	2.2074	2.8344	4.3351	3.5203	3.4559	2.7540	1.0882	3.8359	3.1116	2.2648	5.0071	4.9011	4.5739	4.3485	3.1116	4.1636	3.6631	4.3465	3.7867	3.0369	2.5857	3.7867	1.7495	1.7608

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.465	C1	C2	C7	112.465
C1	C2	C8	112.465	C1	C3	H9	109.667
C1	C3	H10	112.663	C1	C3	H11	112.663
C1	C4	H12	109.667	C1	C4	H13	112.663
C1	C4	H14	112.663	C1	C5	H15	109.667
C1	C5	H16	112.663	C1	C5	H17	112.663
C2	C1	C3	112.465	C2	C1	C4	112.465
C2	C1	C5	112.465	C2	C6	H18	109.667
C2	C6	H19	112.663	C2	C6	H20	112.663
C2	C7	H21	109.667	C2	C7	H22	112.663
C2	C7	H23	112.663	C2	C8	H24	109.667
C2	C8	H25	112.663	C2	C8	H26	112.663
C3	C1	C4	106.318	C3	C1	C5	106.318
C4	C1	C5	106.318	C6	C2	C7	106.318
C6	C2	C8	106.318	C7	C2	C8	106.318
H9	C3	H10	106.752	H9	C3	H11	106.752
H10	C3	H11	108.008	H12	C4	H13	106.752
H12	C4	H14	106.752	H13	C4	H14	108.008
H15	C5	H16	106.752	H15	C5	H17	106.752
H16	C5	H17	108.008	H18	C6	H19	106.752
H18	C6	H20	106.752	H19	C6	H20	108.008
H21	C7	H22	106.752	H21	C7	H23	106.752
H22	C7	H23	108.008	H24	C8	H25	106.752
H24	C8	H26	106.752	H25	C8	H26	108.008

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CBS-Q

States and conformations

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

using model chemistry: CBS-Q

States and conformations

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