CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-314.743039
Energy at 298.15K
HF Energy	-313.449645
Nuclear repulsion energy	437.110780

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 CCD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3187	3003	0.00
2	A_1g	3118	2938	0.00
3	A_1g	1566	1476	0.00
4	A_1g	1491	1405	0.00
5	A_1g	1339	1262	0.00
6	A_1g	926	873	0.00
7	A_1g	664	625	0.00
8	A_1g	394	371	0.00
9	A_1u	3207	3022	0.00
10	A_1u	1547	1458	0.00
11	A_1u	987	930	0.00
12	A_1u	272	257	0.00
13	A_1u	104i	98i	0.00
14	A_2g	3188	3004	0.00
15	A_2g	1521	1433	0.00
16	A_2g	973	917	0.00
17	A_2g	145	137	0.00
18	A_2u	3182	2998	164.99
19	A_2u	3106	2927	54.33
20	A_2u	1568	1478	24.39
21	A_2u	1470	1385	23.90
22	A_2u	1248	1176	15.13
23	A_2u	825	778	1.51
24	A_2u	498	470	0.08
25	E_g	3206	3021	0.00
25	E_g	3206	3021	0.00
26	E_g	3174	2990	0.00
26	E_g	3174	2990	0.00
27	E_g	3102	2923	0.00
27	E_g	3102	2923	0.00
28	E_g	1569	1479	0.00
28	E_g	1569	1479	0.00
29	E_g	1536	1447	0.00
29	E_g	1536	1447	0.00
30	E_g	1445	1362	0.00
30	E_g	1445	1362	0.00
31	E_g	1319	1242	0.00
31	E_g	1319	1242	0.00
32	E_g	1094	1031	0.00
32	E_g	1094	1031	0.00
33	E_g	961	906	0.00
33	E_g	961	906	0.00
34	E_g	482	454	0.00
34	E_g	482	454	0.00
35	E_g	397	374	0.00
35	E_g	397	374	0.00
36	E_g	243	229	0.00
36	E_g	243	229	0.00
37	E_u	3199	3015	117.48
37	E_u	3199	3015	117.48
38	E_u	3177	2994	1.35
38	E_u	3177	2994	1.35
39	E_u	3106	2927	49.34
39	E_u	3106	2927	49.34
40	E_u	1553	1463	11.62
40	E_u	1553	1463	11.62
41	E_u	1533	1444	0.39
41	E_u	1533	1444	0.39
42	E_u	1454	1370	12.57
42	E_u	1454	1370	12.57
43	E_u	1250	1177	2.72
43	E_u	1250	1177	2.72
44	E_u	1045	985	0.27
44	E_u	1045	985	0.27
45	E_u	971	915	0.26
45	E_u	971	915	0.26
46	E_u	399	376	0.00
46	E_u	399	376	0.00
47	E_u	307	290	0.01
47	E_u	307	290	0.01
48	E_u	257	243	0.02
48	E_u	257	243	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54935.0 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 51765.3 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 CCD/6-31+G**

A	B	C
0.07771	0.05513	0.05513

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

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

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.789
C2	0.000	0.000	-0.789
C3	0.000	1.432	1.357
C4	-1.241	-0.716	1.357
C5	1.241	-0.716	1.357
C6	0.000	-1.432	-1.357
C7	-1.241	0.716	-1.357
C8	1.241	0.716	-1.357
H9	0.000	1.387	2.449
H10	-0.884	1.994	1.056
H11	0.884	1.994	1.056
H12	-1.201	-0.693	2.449
H13	-1.285	-1.763	1.056
H14	-2.169	-0.231	1.056
H15	1.201	-0.693	2.449
H16	2.169	-0.231	1.056
H17	1.285	-1.763	1.056
H18	0.000	-1.387	-2.449
H19	-0.884	-1.994	-1.056
H20	0.884	-1.994	-1.056
H21	-1.201	0.693	-2.449
H22	-1.285	1.763	-1.056
H23	-2.169	0.231	-1.056
H24	1.201	0.693	-2.449
H25	2.169	0.231	-1.056
H26	1.285	1.763	-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		1.5777	1.5412	1.5412	1.5412	2.5803	2.5803	2.5803	2.1631	2.1979	2.1979	2.1631	2.1979	2.1979	2.1631	2.1979	2.1979	3.5222	2.8568	2.8568	3.5222	2.8568	2.8568	3.5222	2.8568	2.8568
C2	1.5777		2.5803	2.5803	2.5803	1.5412	1.5412	1.5412	3.5222	2.8568	2.8568	3.5222	2.8568	2.8568	3.5222	2.8568	2.8568	2.1631	2.1979	2.1979	2.1631	2.1979	2.1979	2.1631	2.1979	2.1979
C3	1.5412	2.5803		2.4811	2.4811	3.9469	3.0695	3.0695	1.0924	1.0904	1.0904	2.6746	3.4574	2.7505	2.6746	2.7505	3.4574	4.7367	4.2834	4.2834	4.0590	2.7537	3.4599	4.0590	3.4599	2.7537
C4	1.5412	2.5803	2.4811		2.4811	3.0695	3.0695	3.9469	2.6746	2.7505	3.4574	1.0924	1.0904	1.0904	2.6746	3.4574	2.7505	4.0590	2.7537	3.4599	4.0590	3.4599	2.7537	4.7367	4.2834	4.2834
C5	1.5412	2.5803	2.4811	2.4811		3.0695	3.9469	3.0695	2.6746	3.4574	2.7505	2.6746	2.7505	3.4574	1.0924	1.0904	1.0904	4.0590	3.4599	2.7537	4.7367	4.2834	4.2834	4.0590	2.7537	3.4599
C6	2.5803	1.5412	3.9469	3.0695	3.0695		2.4811	2.4811	4.7367	4.2834	4.2834	4.0590	2.7537	3.4599	4.0590	3.4599	2.7537	1.0924	1.0904	1.0904	2.6746	3.4574	2.7505	2.6746	2.7505	3.4574
C7	2.5803	1.5412	3.0695	3.0695	3.9469	2.4811		2.4811	4.0590	2.7537	3.4599	4.0590	3.4599	2.7537	4.7367	4.2834	4.2834	2.6746	2.7505	3.4574	1.0924	1.0904	1.0904	2.6746	3.4574	2.7505
C8	2.5803	1.5412	3.0695	3.9469	3.0695	2.4811	2.4811		4.0590	3.4599	2.7537	4.7367	4.2834	4.2834	4.0590	2.7537	3.4599	2.6746	3.4574	2.7505	2.6746	2.7505	3.4574	1.0924	1.0904	1.0904
H9	2.1631	3.5222	1.0924	2.6746	2.6746	4.7367	4.0590	4.0590		1.7584	1.7584	2.4023	3.6763	3.0440	2.4023	3.0440	3.6763	5.6285	4.9493	4.9493	5.0901	3.7514	4.2804	5.0901	4.2804	3.7514
H10	2.1979	2.8568	1.0904	2.7505	3.4574	4.2834	2.7537	3.4599	1.7584		1.7687	3.0440	3.7788	2.5700	3.6763	3.7788	4.3387	4.9493	4.5130	4.8472	3.7514	2.1612	3.0359	4.2804	4.1098	3.0359
H11	2.1979	2.8568	1.0904	3.4574	2.7505	4.2834	3.4599	2.7537	1.7584	1.7687		3.6763	4.3387	3.7788	3.0440	2.5700	3.7788	4.9493	4.8472	4.5130	4.2804	3.0359	4.1098	3.7514	3.0359	2.1612
H12	2.1631	3.5222	2.6746	1.0924	2.6746	4.0590	4.0590	4.7367	2.4023	3.0440	3.6763		1.7584	1.7584	2.4023	3.6763	3.0440	5.0901	3.7514	4.2804	5.0901	4.2804	3.7514	5.6285	4.9493	4.9493
H13	2.1979	2.8568	3.4574	1.0904	2.7505	2.7537	3.4599	4.2834	3.6763	3.7788	4.3387	1.7584		1.7687	3.0440	3.7788	2.5700	3.7514	2.1612	3.0359	4.2804	4.1098	3.0359	4.9493	4.5130	4.8472
H14	2.1979	2.8568	2.7505	1.0904	3.4574	3.4599	2.7537	4.2834	3.0440	2.5700	3.7788	1.7584	1.7687		3.6763	4.3387	3.7788	4.2804	3.0359	4.1098	3.7514	3.0359	2.1612	4.9493	4.8472	4.5130
H15	2.1631	3.5222	2.6746	2.6746	1.0924	4.0590	4.7367	4.0590	2.4023	3.6763	3.0440	2.4023	3.0440	3.6763		1.7584	1.7584	5.0901	4.2804	3.7514	5.6285	4.9493	4.9493	5.0901	3.7514	4.2804
H16	2.1979	2.8568	2.7505	3.4574	1.0904	3.4599	4.2834	2.7537	3.0440	3.7788	2.5700	3.6763	3.7788	4.3387	1.7584		1.7687	4.2804	4.1098	3.0359	4.9493	4.5130	4.8472	3.7514	2.1612	3.0359
H17	2.1979	2.8568	3.4574	2.7505	1.0904	2.7537	4.2834	3.4599	3.6763	4.3387	3.7788	3.0440	2.5700	3.7788	1.7584	1.7687		3.7514	3.0359	2.1612	4.9493	4.8472	4.5130	4.2804	3.0359	4.1098
H18	3.5222	2.1631	4.7367	4.0590	4.0590	1.0924	2.6746	2.6746	5.6285	4.9493	4.9493	5.0901	3.7514	4.2804	5.0901	4.2804	3.7514		1.7584	1.7584	2.4023	3.6763	3.0440	2.4023	3.0440	3.6763
H19	2.8568	2.1979	4.2834	2.7537	3.4599	1.0904	2.7505	3.4574	4.9493	4.5130	4.8472	3.7514	2.1612	3.0359	4.2804	4.1098	3.0359	1.7584		1.7687	3.0440	3.7788	2.5700	3.6763	3.7788	4.3387
H20	2.8568	2.1979	4.2834	3.4599	2.7537	1.0904	3.4574	2.7505	4.9493	4.8472	4.5130	4.2804	3.0359	4.1098	3.7514	3.0359	2.1612	1.7584	1.7687		3.6763	4.3387	3.7788	3.0440	2.5700	3.7788
H21	3.5222	2.1631	4.0590	4.0590	4.7367	2.6746	1.0924	2.6746	5.0901	3.7514	4.2804	5.0901	4.2804	3.7514	5.6285	4.9493	4.9493	2.4023	3.0440	3.6763		1.7584	1.7584	2.4023	3.6763	3.0440
H22	2.8568	2.1979	2.7537	3.4599	4.2834	3.4574	1.0904	2.7505	3.7514	2.1612	3.0359	4.2804	4.1098	3.0359	4.9493	4.5130	4.8472	3.6763	3.7788	4.3387	1.7584		1.7687	3.0440	3.7788	2.5700
H23	2.8568	2.1979	3.4599	2.7537	4.2834	2.7505	1.0904	3.4574	4.2804	3.0359	4.1098	3.7514	3.0359	2.1612	4.9493	4.8472	4.5130	3.0440	2.5700	3.7788	1.7584	1.7687		3.6763	4.3387	3.7788
H24	3.5222	2.1631	4.0590	4.7367	4.0590	2.6746	2.6746	1.0924	5.0901	4.2804	3.7514	5.6285	4.9493	4.9493	5.0901	3.7514	4.2804	2.4023	3.6763	3.0440	2.4023	3.0440	3.6763		1.7584	1.7584
H25	2.8568	2.1979	3.4599	4.2834	2.7537	2.7505	3.4574	1.0904	4.2804	4.1098	3.0359	4.9493	4.5130	4.8472	3.7514	2.1612	3.0359	3.0440	3.7788	2.5700	3.6763	3.7788	4.3387	1.7584		1.7687
H26	2.8568	2.1979	2.7537	4.2834	3.4599	3.4574	2.7505	1.0904	3.7514	3.0359	2.1612	4.9493	4.8472	4.5130	4.2804	3.0359	4.1098	3.6763	4.3387	3.7788	3.0440	2.5700	3.7788	1.7584	1.7687

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.648	C1	C2	C7	111.648
C1	C2	C8	111.648	C1	C3	H9	109.259
C1	C3	H10	112.141	C1	C3	H11	112.141
C1	C4	H12	109.259	C1	C4	H13	112.141
C1	C4	H14	112.141	C1	C5	H15	109.259
C1	C5	H16	112.141	C1	C5	H17	112.141
C2	C1	C3	111.648	C2	C1	C4	111.648
C2	C1	C5	111.648	C2	C6	H18	109.259
C2	C6	H19	112.141	C2	C6	H20	112.141
C2	C7	H21	109.259	C2	C7	H22	112.141
C2	C7	H23	112.141	C2	C8	H24	109.259
C2	C8	H25	112.141	C2	C8	H26	112.141
C3	C1	C4	107.210	C3	C1	C5	107.210
C4	C1	C5	107.210	C6	C2	C7	107.210
C6	C2	C8	107.210	C7	C2	C8	107.210
H9	C3	H10	107.339	H9	C3	H11	107.339
H10	C3	H11	108.398	H12	C4	H13	107.339
H12	C4	H14	107.339	H13	C4	H14	108.398
H15	C5	H16	107.339	H15	C5	H17	107.339
H16	C5	H17	108.398	H18	C6	H19	107.339
H18	C6	H20	107.339	H19	C6	H20	108.398
H21	C7	H22	107.339	H21	C7	H23	107.339
H22	C7	H23	108.398	H24	C8	H25	107.339
H24	C8	H26	107.339	H25	C8	H26	108.398

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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