CCCBDB calculation results Page

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

Energy calculated at CCSD=FULL/6-31G*

	hartrees
Energy at 0K	-314.627186
Energy at 298.15K
HF Energy	-313.418455
Nuclear repulsion energy	436.969064

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 CCSD=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at CCSD=FULL/6-31G*

A	B	C
0.07775	0.05517	0.05517

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

Geometric Data calculated at CCSD=FULL/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.788
C2	0.000	0.000	-0.788
C3	0.000	1.431	1.356
C4	-1.239	-0.715	1.356
C5	1.239	-0.715	1.356
C6	0.000	-1.431	-1.356
C7	-1.239	0.715	-1.356
C8	1.239	0.715	-1.356
H9	0.000	1.387	2.453
H10	-0.888	1.997	1.054
H11	0.888	1.997	1.054
H12	-1.201	-0.693	2.453
H13	-1.286	-1.767	1.054
H14	-2.173	-0.230	1.054
H15	1.201	-0.693	2.453
H16	2.173	-0.230	1.054
H17	1.286	-1.767	1.054
H18	0.000	-1.387	-2.453
H19	-0.888	-1.997	-1.054
H20	0.888	-1.997	-1.054
H21	-1.201	0.693	-2.453
H22	-1.286	1.767	-1.054
H23	-2.173	0.230	-1.054
H24	1.201	0.693	-2.453
H25	2.173	0.230	-1.054
H26	1.286	1.767	-1.054

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		1.5760	1.5396	1.5396	1.5396	2.5779	2.5779	2.5779	2.1670	2.2017	2.2017	2.1670	2.2017	2.2017	2.1670	2.2017	2.2017	3.5253	2.8583	2.8583	3.5253	2.8583	2.8583	3.5253	2.8583	2.8583
C2	1.5760		2.5779	2.5779	2.5779	1.5396	1.5396	1.5396	3.5253	2.8583	2.8583	3.5253	2.8583	2.8583	3.5253	2.8583	2.8583	2.1670	2.2017	2.2017	2.1670	2.2017	2.2017	2.1670	2.2017	2.2017
C3	1.5396	2.5779		2.4784	2.4784	3.9431	3.0668	3.0668	1.0977	1.0955	1.0955	2.6756	3.4603	2.7519	2.6756	2.7519	3.4603	4.7382	4.2836	4.2836	4.0617	2.7525	3.4607	4.0617	3.4607	2.7525
C4	1.5396	2.5779	2.4784		2.4784	3.0668	3.0668	3.9431	2.6756	2.7519	3.4603	1.0977	1.0955	1.0955	2.6756	3.4603	2.7519	4.0617	2.7525	3.4607	4.0617	3.4607	2.7525	4.7382	4.2836	4.2836
C5	1.5396	2.5779	2.4784	2.4784		3.0668	3.9431	3.0668	2.6756	3.4603	2.7519	2.6756	2.7519	3.4603	1.0977	1.0955	1.0955	4.0617	3.4607	2.7525	4.7382	4.2836	4.2836	4.0617	2.7525	3.4607
C6	2.5779	1.5396	3.9431	3.0668	3.0668		2.4784	2.4784	4.7382	4.2836	4.2836	4.0617	2.7525	3.4607	4.0617	3.4607	2.7525	1.0977	1.0955	1.0955	2.6756	3.4603	2.7519	2.6756	2.7519	3.4603
C7	2.5779	1.5396	3.0668	3.0668	3.9431	2.4784		2.4784	4.0617	2.7525	3.4607	4.0617	3.4607	2.7525	4.7382	4.2836	4.2836	2.6756	2.7519	3.4603	1.0977	1.0955	1.0955	2.6756	3.4603	2.7519
C8	2.5779	1.5396	3.0668	3.9431	3.0668	2.4784	2.4784		4.0617	3.4607	2.7525	4.7382	4.2836	4.2836	4.0617	2.7525	3.4607	2.6756	3.4603	2.7519	2.6756	2.7519	3.4603	1.0977	1.0955	1.0955
H9	2.1670	3.5253	1.0977	2.6756	2.6756	4.7382	4.0617	4.0617		1.7657	1.7657	2.4023	3.6824	3.0487	2.4023	3.0487	3.6824	5.6360	4.9538	4.9538	5.0984	3.7547	4.2852	5.0984	4.2852	3.7547
H10	2.2017	2.8583	1.0955	2.7519	3.4603	4.2836	2.7525	3.4607	1.7657		1.7756	3.0487	3.7855	2.5713	3.6824	3.7855	4.3469	4.9538	4.5165	4.8530	3.7547	2.1577	3.0367	4.2852	4.1158	3.0367
H11	2.2017	2.8583	1.0955	3.4603	2.7519	4.2836	3.4607	2.7525	1.7657	1.7756		3.6824	4.3469	3.7855	3.0487	2.5713	3.7855	4.9538	4.8530	4.5165	4.2852	3.0367	4.1158	3.7547	3.0367	2.1577
H12	2.1670	3.5253	2.6756	1.0977	2.6756	4.0617	4.0617	4.7382	2.4023	3.0487	3.6824		1.7657	1.7657	2.4023	3.6824	3.0487	5.0984	3.7547	4.2852	5.0984	4.2852	3.7547	5.6360	4.9538	4.9538
H13	2.2017	2.8583	3.4603	1.0955	2.7519	2.7525	3.4607	4.2836	3.6824	3.7855	4.3469	1.7657		1.7756	3.0487	3.7855	2.5713	3.7547	2.1577	3.0367	4.2852	4.1158	3.0367	4.9538	4.5165	4.8530
H14	2.2017	2.8583	2.7519	1.0955	3.4603	3.4607	2.7525	4.2836	3.0487	2.5713	3.7855	1.7657	1.7756		3.6824	4.3469	3.7855	4.2852	3.0367	4.1158	3.7547	3.0367	2.1577	4.9538	4.8530	4.5165
H15	2.1670	3.5253	2.6756	2.6756	1.0977	4.0617	4.7382	4.0617	2.4023	3.6824	3.0487	2.4023	3.0487	3.6824		1.7657	1.7657	5.0984	4.2852	3.7547	5.6360	4.9538	4.9538	5.0984	3.7547	4.2852
H16	2.2017	2.8583	2.7519	3.4603	1.0955	3.4607	4.2836	2.7525	3.0487	3.7855	2.5713	3.6824	3.7855	4.3469	1.7657		1.7756	4.2852	4.1158	3.0367	4.9538	4.5165	4.8530	3.7547	2.1577	3.0367
H17	2.2017	2.8583	3.4603	2.7519	1.0955	2.7525	4.2836	3.4607	3.6824	4.3469	3.7855	3.0487	2.5713	3.7855	1.7657	1.7756		3.7547	3.0367	2.1577	4.9538	4.8530	4.5165	4.2852	3.0367	4.1158
H18	3.5253	2.1670	4.7382	4.0617	4.0617	1.0977	2.6756	2.6756	5.6360	4.9538	4.9538	5.0984	3.7547	4.2852	5.0984	4.2852	3.7547		1.7657	1.7657	2.4023	3.6824	3.0487	2.4023	3.0487	3.6824
H19	2.8583	2.2017	4.2836	2.7525	3.4607	1.0955	2.7519	3.4603	4.9538	4.5165	4.8530	3.7547	2.1577	3.0367	4.2852	4.1158	3.0367	1.7657		1.7756	3.0487	3.7855	2.5713	3.6824	3.7855	4.3469
H20	2.8583	2.2017	4.2836	3.4607	2.7525	1.0955	3.4603	2.7519	4.9538	4.8530	4.5165	4.2852	3.0367	4.1158	3.7547	3.0367	2.1577	1.7657	1.7756		3.6824	4.3469	3.7855	3.0487	2.5713	3.7855
H21	3.5253	2.1670	4.0617	4.0617	4.7382	2.6756	1.0977	2.6756	5.0984	3.7547	4.2852	5.0984	4.2852	3.7547	5.6360	4.9538	4.9538	2.4023	3.0487	3.6824		1.7657	1.7657	2.4023	3.6824	3.0487
H22	2.8583	2.2017	2.7525	3.4607	4.2836	3.4603	1.0955	2.7519	3.7547	2.1577	3.0367	4.2852	4.1158	3.0367	4.9538	4.5165	4.8530	3.6824	3.7855	4.3469	1.7657		1.7756	3.0487	3.7855	2.5713
H23	2.8583	2.2017	3.4607	2.7525	4.2836	2.7519	1.0955	3.4603	4.2852	3.0367	4.1158	3.7547	3.0367	2.1577	4.9538	4.8530	4.5165	3.0487	2.5713	3.7855	1.7657	1.7756		3.6824	4.3469	3.7855
H24	3.5253	2.1670	4.0617	4.7382	4.0617	2.6756	2.6756	1.0977	5.0984	4.2852	3.7547	5.6360	4.9538	4.9538	5.0984	3.7547	4.2852	2.4023	3.6824	3.0487	2.4023	3.0487	3.6824		1.7657	1.7657
H25	2.8583	2.2017	3.4607	4.2836	2.7525	2.7519	3.4603	1.0955	4.2852	4.1158	3.0367	4.9538	4.5165	4.8530	3.7547	2.1577	3.0367	3.0487	3.7855	2.5713	3.6824	3.7855	4.3469	1.7657		1.7756
H26	2.8583	2.2017	2.7525	4.2836	3.4607	3.4603	2.7519	1.0955	3.7547	3.0367	2.1577	4.9538	4.8530	4.5165	4.2852	3.0367	4.1158	3.6824	4.3469	3.7855	3.0487	2.5713	3.7855	1.7657	1.7756

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.660	C1	C2	C7	111.660
C1	C2	C8	111.660	C1	C3	H9	109.364
C1	C3	H10	112.245	C1	C3	H11	112.245
C1	C4	H12	109.364	C1	C4	H13	112.245
C1	C4	H14	112.245	C1	C5	H15	109.364
C1	C5	H16	112.245	C1	C5	H17	112.245
C2	C1	C3	111.660	C2	C1	C4	111.660
C2	C1	C5	111.660	C2	C6	H18	109.364
C2	C6	H19	112.245	C2	C6	H20	112.245
C2	C7	H21	109.364	C2	C7	H22	112.245
C2	C7	H23	112.245	C2	C8	H24	109.364
C2	C8	H25	112.245	C2	C8	H26	112.245
C3	C1	C4	107.197	C3	C1	C5	107.197
C4	C1	C5	107.197	C6	C2	C7	107.197
C6	C2	C8	107.197	C7	C2	C8	107.197
H9	C3	H10	107.235	H9	C3	H11	107.235
H10	C3	H11	108.274	H12	C4	H13	107.235
H12	C4	H14	107.235	H13	C4	H14	108.274
H15	C5	H16	107.235	H15	C5	H17	107.235
H16	C5	H17	108.274	H18	C6	H19	107.235
H18	C6	H20	107.235	H19	C6	H20	108.274
H21	C7	H22	107.235	H21	C7	H23	107.235
H22	C7	H23	108.274	H24	C8	H25	107.235
H24	C8	H26	107.235	H25	C8	H26	108.274

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CCSD=FULL/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (CH3)3CC(CH3)3 (tetramethylbutane)

using model chemistry: CCSD=FULL/6-31G*

States and conformations

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