CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-314.590740
Energy at 298.15K
HF Energy	-313.418319
Nuclear repulsion energy	436.459119

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3143	2993	0.00
2	A_1g	3079	2933	0.00
3	A_1g	1573	1498	0.00
4	A_1g	1494	1423	0.00
5	A_1g	1339	1275	0.00
6	A_1g	926	882	0.00
7	A_1g	664	632	0.00
8	A_1g	398	379	0.00
9	A_1u	3162	3011	0.00
10	A_1u	1557	1483	0.00
11	A_1u	987	940	0.00
12	A_1u	293	279	0.00
13	A_1u	95i	90i	0.00
14	A_2g	3142	2992	0.00
15	A_2g	1527	1454	0.00
16	A_2g	973	927	0.00
17	A_2g	174	165	0.00
18	A_2u	3136	2987	153.20
19	A_2u	3068	2921	41.70
20	A_2u	1574	1499	24.63
21	A_2u	1472	1401	23.91
22	A_2u	1249	1190	22.44
23	A_2u	824	784	3.04
24	A_2u	502	478	0.02
25	E_g	3162	3011	0.00
25	E_g	3162	3011	0.00
26	E_g	3127	2978	0.00
26	E_g	3127	2978	0.00
27	E_g	3063	2917	0.00
27	E_g	3063	2917	0.00
28	E_g	1576	1501	0.00
28	E_g	1576	1501	0.00
29	E_g	1542	1468	0.00
29	E_g	1542	1468	0.00
30	E_g	1448	1379	0.00
30	E_g	1448	1379	0.00
31	E_g	1319	1256	0.00
31	E_g	1319	1256	0.00
32	E_g	1093	1041	0.00
32	E_g	1093	1041	0.00
33	E_g	960	914	0.00
33	E_g	960	914	0.00
34	E_g	484	461	0.00
34	E_g	484	461	0.00
35	E_g	406	387	0.00
35	E_g	406	387	0.00
36	E_g	250	238	0.00
36	E_g	250	238	0.00
37	E_u	3155	3005	109.96
37	E_u	3155	3005	109.96
38	E_u	3131	2982	1.12
38	E_u	3131	2982	1.12
39	E_u	3067	2921	32.70
39	E_u	3067	2921	32.70
40	E_u	1559	1484	10.71
40	E_u	1559	1484	10.71
41	E_u	1539	1465	0.47
41	E_u	1539	1465	0.47
42	E_u	1457	1388	13.48
42	E_u	1457	1388	13.48
43	E_u	1251	1192	3.88
43	E_u	1251	1192	3.88
44	E_u	1044	994	0.20
44	E_u	1044	994	0.20
45	E_u	970	923	1.17
45	E_u	970	923	1.18
46	E_u	402	382	0.06
46	E_u	402	382	0.06
47	E_u	313	298	0.01
47	E_u	313	298	0.01
48	E_u	268	255	0.01
48	E_u	268	255	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54664.2 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 52056.7 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 QCISD/6-31G*

A	B	C
0.07756	0.05503	0.05503

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

Geometric Data calculated at QCISD/6-31G*

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	1.433	1.358
C4	-1.241	-0.716	1.358
C5	1.241	-0.716	1.358
C6	0.000	-1.433	-1.358
C7	-1.241	0.716	-1.358
C8	1.241	0.716	-1.358
H9	0.000	1.389	2.456
H10	-0.888	1.999	1.056
H11	0.888	1.999	1.056
H12	-1.203	-0.694	2.456
H13	-1.287	-1.769	1.056
H14	-2.176	-0.230	1.056
H15	1.203	-0.694	2.456
H16	2.176	-0.230	1.056
H17	1.287	-1.769	1.056
H18	0.000	-1.389	-2.456
H19	-0.888	-1.999	-1.056
H20	0.888	-1.999	-1.056
H21	-1.203	0.694	-2.456
H22	-1.287	1.769	-1.056
H23	-2.176	0.230	-1.056
H24	1.203	0.694	-2.456
H25	2.176	0.230	-1.056
H26	1.287	1.769	-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		1.5783	1.5416	1.5416	1.5416	2.5814	2.5814	2.5814	2.1691	2.2038	2.2038	2.1691	2.2038	2.2038	2.1691	2.2038	2.2038	3.5293	2.8616	2.8616	3.5293	2.8616	2.8616	3.5293	2.8616	2.8616
C2	1.5783		2.5814	2.5814	2.5814	1.5416	1.5416	1.5416	3.5293	2.8616	2.8616	3.5293	2.8616	2.8616	3.5293	2.8616	2.8616	2.1691	2.2038	2.2038	2.1691	2.2038	2.2038	2.1691	2.2038	2.2038
C3	1.5416	2.5814		2.4817	2.4817	3.9484	3.0710	3.0710	1.0983	1.0961	1.0961	2.6786	3.4640	2.7550	2.6786	2.7550	3.4640	4.7439	4.2888	4.2888	4.0664	2.7560	3.4648	4.0664	3.4648	2.7560
C4	1.5416	2.5814	2.4817		2.4817	3.0710	3.0710	3.9484	2.6786	2.7550	3.4640	1.0983	1.0961	1.0961	2.6786	3.4640	2.7550	4.0664	2.7560	3.4648	4.0664	3.4648	2.7560	4.7439	4.2888	4.2888
C5	1.5416	2.5814	2.4817	2.4817		3.0710	3.9484	3.0710	2.6786	3.4640	2.7550	2.6786	2.7550	3.4640	1.0983	1.0961	1.0961	4.0664	3.4648	2.7560	4.7439	4.2888	4.2888	4.0664	2.7560	3.4648
C6	2.5814	1.5416	3.9484	3.0710	3.0710		2.4817	2.4817	4.7439	4.2888	4.2888	4.0664	2.7560	3.4648	4.0664	3.4648	2.7560	1.0983	1.0961	1.0961	2.6786	3.4640	2.7550	2.6786	2.7550	3.4640
C7	2.5814	1.5416	3.0710	3.0710	3.9484	2.4817		2.4817	4.0664	2.7560	3.4648	4.0664	3.4648	2.7560	4.7439	4.2888	4.2888	2.6786	2.7550	3.4640	1.0983	1.0961	1.0961	2.6786	3.4640	2.7550
C8	2.5814	1.5416	3.0710	3.9484	3.0710	2.4817	2.4817		4.0664	3.4648	2.7560	4.7439	4.2888	4.2888	4.0664	2.7560	3.4648	2.6786	3.4640	2.7550	2.6786	2.7550	3.4640	1.0983	1.0961	1.0961
H9	2.1691	3.5293	1.0983	2.6786	2.6786	4.7439	4.0664	4.0664		1.7669	1.7669	2.4052	3.6860	3.0518	2.4052	3.0518	3.6860	5.6419	4.9592	4.9592	5.1036	3.7589	4.2898	5.1036	4.2898	3.7589
H10	2.2038	2.8616	1.0961	2.7550	3.4640	4.2888	2.7560	3.4648	1.7669		1.7768	3.0518	3.7892	2.5743	3.6860	3.7892	4.3510	4.9592	4.5215	4.8580	3.7589	2.1608	3.0402	4.2898	4.1199	3.0402
H11	2.2038	2.8616	1.0961	3.4640	2.7550	4.2888	3.4648	2.7560	1.7669	1.7768		3.6860	4.3510	3.7892	3.0518	2.5743	3.7892	4.9592	4.8580	4.5215	4.2898	3.0402	4.1199	3.7589	3.0402	2.1608
H12	2.1691	3.5293	2.6786	1.0983	2.6786	4.0664	4.0664	4.7439	2.4052	3.0518	3.6860		1.7669	1.7669	2.4052	3.6860	3.0518	5.1036	3.7589	4.2898	5.1036	4.2898	3.7589	5.6419	4.9592	4.9592
H13	2.2038	2.8616	3.4640	1.0961	2.7550	2.7560	3.4648	4.2888	3.6860	3.7892	4.3510	1.7669		1.7768	3.0518	3.7892	2.5743	3.7589	2.1608	3.0402	4.2898	4.1199	3.0402	4.9592	4.5215	4.8580
H14	2.2038	2.8616	2.7550	1.0961	3.4640	3.4648	2.7560	4.2888	3.0518	2.5743	3.7892	1.7669	1.7768		3.6860	4.3510	3.7892	4.2898	3.0402	4.1199	3.7589	3.0402	2.1608	4.9592	4.8580	4.5215
H15	2.1691	3.5293	2.6786	2.6786	1.0983	4.0664	4.7439	4.0664	2.4052	3.6860	3.0518	2.4052	3.0518	3.6860		1.7669	1.7669	5.1036	4.2898	3.7589	5.6419	4.9592	4.9592	5.1036	3.7589	4.2898
H16	2.2038	2.8616	2.7550	3.4640	1.0961	3.4648	4.2888	2.7560	3.0518	3.7892	2.5743	3.6860	3.7892	4.3510	1.7669		1.7768	4.2898	4.1199	3.0402	4.9592	4.5215	4.8580	3.7589	2.1608	3.0402
H17	2.2038	2.8616	3.4640	2.7550	1.0961	2.7560	4.2888	3.4648	3.6860	4.3510	3.7892	3.0518	2.5743	3.7892	1.7669	1.7768		3.7589	3.0402	2.1608	4.9592	4.8580	4.5215	4.2898	3.0402	4.1199
H18	3.5293	2.1691	4.7439	4.0664	4.0664	1.0983	2.6786	2.6786	5.6419	4.9592	4.9592	5.1036	3.7589	4.2898	5.1036	4.2898	3.7589		1.7669	1.7669	2.4052	3.6860	3.0518	2.4052	3.0518	3.6860
H19	2.8616	2.2038	4.2888	2.7560	3.4648	1.0961	2.7550	3.4640	4.9592	4.5215	4.8580	3.7589	2.1608	3.0402	4.2898	4.1199	3.0402	1.7669		1.7768	3.0518	3.7892	2.5743	3.6860	3.7892	4.3510
H20	2.8616	2.2038	4.2888	3.4648	2.7560	1.0961	3.4640	2.7550	4.9592	4.8580	4.5215	4.2898	3.0402	4.1199	3.7589	3.0402	2.1608	1.7669	1.7768		3.6860	4.3510	3.7892	3.0518	2.5743	3.7892
H21	3.5293	2.1691	4.0664	4.0664	4.7439	2.6786	1.0983	2.6786	5.1036	3.7589	4.2898	5.1036	4.2898	3.7589	5.6419	4.9592	4.9592	2.4052	3.0518	3.6860		1.7669	1.7669	2.4052	3.6860	3.0518
H22	2.8616	2.2038	2.7560	3.4648	4.2888	3.4640	1.0961	2.7550	3.7589	2.1608	3.0402	4.2898	4.1199	3.0402	4.9592	4.5215	4.8580	3.6860	3.7892	4.3510	1.7669		1.7768	3.0518	3.7892	2.5743
H23	2.8616	2.2038	3.4648	2.7560	4.2888	2.7550	1.0961	3.4640	4.2898	3.0402	4.1199	3.7589	3.0402	2.1608	4.9592	4.8580	4.5215	3.0518	2.5743	3.7892	1.7669	1.7768		3.6860	4.3510	3.7892
H24	3.5293	2.1691	4.0664	4.7439	4.0664	2.6786	2.6786	1.0983	5.1036	4.2898	3.7589	5.6419	4.9592	4.9592	5.1036	3.7589	4.2898	2.4052	3.6860	3.0518	2.4052	3.0518	3.6860		1.7669	1.7669
H25	2.8616	2.2038	3.4648	4.2888	2.7560	2.7550	3.4640	1.0961	4.2898	4.1199	3.0402	4.9592	4.5215	4.8580	3.7589	2.1608	3.0402	3.0518	3.7892	2.5743	3.6860	3.7892	4.3510	1.7669		1.7768
H26	2.8616	2.2038	2.7560	4.2888	3.4648	3.4640	2.7550	1.0961	3.7589	3.0402	2.1608	4.9592	4.8580	4.5215	4.2898	3.0402	4.1199	3.6860	4.3510	3.7892	3.0518	2.5743	3.7892	1.7669	1.7768

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.658	C1	C2	C7	111.658
C1	C2	C8	111.658	C1	C3	H9	109.353
C1	C3	H10	112.232	C1	C3	H11	112.232
C1	C4	H12	109.353	C1	C4	H13	112.232
C1	C4	H14	112.232	C1	C5	H15	109.353
C1	C5	H16	112.232	C1	C5	H17	112.232
C2	C1	C3	111.658	C2	C1	C4	111.658
C2	C1	C5	111.658	C2	C6	H18	109.353
C2	C6	H19	112.232	C2	C6	H20	112.232
C2	C7	H21	109.353	C2	C7	H22	112.232
C2	C7	H23	112.232	C2	C8	H24	109.353
C2	C8	H25	112.232	C2	C8	H26	112.232
C3	C1	C4	107.198	C3	C1	C5	107.198
C4	C1	C5	107.198	C6	C2	C7	107.198
C6	C2	C8	107.198	C7	C2	C8	107.198
H9	C3	H10	107.251	H9	C3	H11	107.251
H10	C3	H11	108.282	H12	C4	H13	107.251
H12	C4	H14	107.251	H13	C4	H14	108.282
H15	C5	H16	107.251	H15	C5	H17	107.251
H16	C5	H17	108.282	H18	C6	H19	107.251
H18	C6	H20	107.251	H19	C6	H20	108.282
H21	C7	H22	107.251	H21	C7	H23	107.251
H22	C7	H23	108.282	H24	C8	H25	107.251
H24	C8	H26	107.251	H25	C8	H26	108.282

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G*

States and conformations

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

using model chemistry: QCISD/6-31G*

States and conformations

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