CCCBDB calculation results Page

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

Energy calculated at G3

	hartrees
Energy at 0K	-315.356028
Energy at 298.15K	-315.344893
HF Energy	-313.420311
Nuclear repulsion energy	436.790147

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3279	3089	0.00
2	A_1g	3228	3042	0.00
3	A_1g	1672	1575	0.00
4	A_1g	1599	1507	0.00
5	A_1g	1416	1334	0.00
6	A_1g	966	910	0.00
7	A_1g	685	646	0.00
8	A_1g	406	383	0.00
9	A_1u	3296	3105	0.00
10	A_1u	1654	1559	0.00
11	A_1u	1053	992	0.00
12	A_1u	301	283	0.00
13	A_1u	88i	83i	0.00
14	A_2g	3272	3083	0.00
15	A_2g	1626	1532	0.00
16	A_2g	1039	979	0.00
17	A_2g	181	171	0.00
18	A_2u	3271	3082	225.32
19	A_2u	3215	3029	60.75
20	A_2u	1673	1576	17.83
21	A_2u	1579	1488	15.75
22	A_2u	1325	1248	24.08
23	A_2u	854	805	1.18
24	A_2u	526	496	0.01
25	E_g	3296	3105	0.00
25	E_g	3296	3105	0.00
26	E_g	3258	3070	0.00
26	E_g	3258	3070	0.00
27	E_g	3207	3022	0.00
27	E_g	3207	3022	0.00
28	E_g	1674	1577	0.00
28	E_g	1674	1577	0.00
29	E_g	1640	1545	0.00
29	E_g	1640	1545	0.00
30	E_g	1554	1464	0.00
30	E_g	1554	1464	0.00
31	E_g	1388	1308	0.00
31	E_g	1388	1308	0.00
32	E_g	1169	1102	0.00
32	E_g	1169	1102	0.00
33	E_g	1007	949	0.00
33	E_g	1007	949	0.00
34	E_g	503	474	0.00
34	E_g	503	474	0.00
35	E_g	418	394	0.00
35	E_g	418	394	0.00
36	E_g	267	252	0.00
36	E_g	267	252	0.00
37	E_u	3290	3100	167.57
37	E_u	3290	3100	167.57
38	E_u	3262	3074	0.35
38	E_u	3262	3074	0.35
39	E_u	3211	3025	40.38
39	E_u	3211	3025	40.38
40	E_u	1657	1561	8.03
40	E_u	1657	1561	8.03
41	E_u	1638	1543	0.17
41	E_u	1638	1543	0.17
42	E_u	1562	1472	7.13
42	E_u	1562	1472	7.13
43	E_u	1317	1241	4.93
43	E_u	1317	1241	4.93
44	E_u	1114	1050	0.54
44	E_u	1114	1050	0.54
45	E_u	1010	951	0.22
45	E_u	1010	951	0.22
46	E_u	417	393	0.04
46	E_u	417	393	0.04
47	E_u	320	301	0.02
47	E_u	320	301	0.02
48	E_u	283	267	0.01
48	E_u	283	267	0.01

Unscaled Zero Point Vibrational Energy (zpe) 57475.7 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 54153.6 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 MP2=FULL/6-31G*

A	B	C
0.07822	0.05557	0.05557

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.785
C2	0.000	0.000	-0.785
C3	0.000	1.427	1.351
C4	-1.236	-0.713	1.351
C5	1.236	-0.713	1.351
C6	0.000	-1.427	-1.351
C7	-1.236	0.713	-1.351
C8	1.236	0.713	-1.351
H9	0.000	1.382	2.445
H10	-0.886	1.991	1.049
H11	0.886	1.991	1.049
H12	-1.197	-0.691	2.445
H13	-1.281	-1.763	1.049
H14	-2.167	-0.228	1.049
H15	1.197	-0.691	2.445
H16	2.167	-0.228	1.049
H17	1.281	-1.763	1.049
H18	0.000	-1.382	-2.445
H19	-0.886	-1.991	-1.049
H20	0.886	-1.991	-1.049
H21	-1.197	0.691	-2.445
H22	-1.281	1.763	-1.049
H23	-2.167	0.228	-1.049
H24	1.197	0.691	-2.445
H25	2.167	0.228	-1.049
H26	1.281	1.763	-1.049

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		1.5705	1.5347	1.5347	1.5347	2.5686	2.5686	2.5686	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482
C2	1.5705		2.5686	2.5686	2.5686	1.5347	1.5347	1.5347	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482	3.5135	2.8482	2.8482	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949	2.1599	2.1949	2.1949
C3	1.5347	2.5686		2.4710	2.4710	3.9293	3.0551	3.0551	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409
C4	1.5347	2.5686	2.4710		2.4710	3.0551	3.0551	3.9293	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409	4.7220	4.2687	4.2687
C5	1.5347	2.5686	2.4710	2.4710		3.0551	3.9293	3.0551	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929	4.0474	3.4485	2.7409	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485
C6	2.5686	1.5347	3.9293	3.0551	3.0551		2.4710	2.4710	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503
C7	2.5686	1.5347	3.0551	3.0551	3.9293	2.4710		2.4710	4.0474	2.7409	3.4485	4.0474	3.4485	2.7409	4.7220	4.2687	4.2687	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929	2.6674	3.4503	2.7431
C8	2.5686	1.5347	3.0551	3.9293	3.0551	2.4710	2.4710		4.0474	3.4485	2.7409	4.7220	4.2687	4.2687	4.0474	2.7409	3.4485	2.6674	3.4503	2.7431	2.6674	2.7431	3.4503	1.0952	1.0929	1.0929
H9	2.1599	3.5135	1.0952	2.6674	2.6674	4.7220	4.0474	4.0474		1.7620	1.7620	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408
H10	2.1949	2.8482	1.0929	2.7431	3.4503	4.2687	2.7409	3.4485	1.7620		1.7724	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248
H11	2.1949	2.8482	1.0929	3.4503	2.7431	4.2687	3.4485	2.7409	1.7620	1.7724		3.6715	4.3341	3.7741	3.0392	2.5617	3.7741	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469
H12	2.1599	3.5135	2.6674	1.0952	2.6674	4.0474	4.0474	4.7220	2.3939	3.0392	3.6715		1.7620	1.7620	2.3939	3.6715	3.0392	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365
H13	2.1949	2.8482	3.4503	1.0929	2.7431	2.7409	3.4485	4.2687	3.6715	3.7741	4.3341	1.7620		1.7724	3.0392	3.7741	2.5617	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367
H14	2.1949	2.8482	2.7431	1.0929	3.4503	3.4485	2.7409	4.2687	3.0392	2.5617	3.7741	1.7620	1.7724		3.6715	4.3341	3.7741	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469	4.9365	4.8367	4.5003
H15	2.1599	3.5135	2.6674	2.6674	1.0952	4.0474	4.7220	4.0474	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715		1.7620	1.7620	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704
H16	2.1949	2.8482	2.7431	3.4503	1.0929	3.4485	4.2687	2.7409	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341	1.7620		1.7724	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248
H17	2.1949	2.8482	3.4503	2.7431	1.0929	2.7409	4.2687	3.4485	3.6715	4.3341	3.7741	3.0392	2.5617	3.7741	1.7620	1.7724		3.7408	3.0248	2.1469	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026
H18	3.5135	2.1599	4.7220	4.0474	4.0474	1.0952	2.6674	2.6674	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408		1.7620	1.7620	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715
H19	2.8482	2.1949	4.2687	2.7409	3.4485	1.0929	2.7431	3.4503	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248	1.7620		1.7724	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341
H20	2.8482	2.1949	4.2687	3.4485	2.7409	1.0929	3.4503	2.7431	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469	1.7620	1.7724		3.6715	4.3341	3.7741	3.0392	2.5617	3.7741
H21	3.5135	2.1599	4.0474	4.0474	4.7220	2.6674	1.0952	2.6674	5.0816	3.7408	4.2704	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365	2.3939	3.0392	3.6715		1.7620	1.7620	2.3939	3.6715	3.0392
H22	2.8482	2.1949	2.7409	3.4485	4.2687	3.4503	1.0929	2.7431	3.7408	2.1469	3.0248	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367	3.6715	3.7741	4.3341	1.7620		1.7724	3.0392	3.7741	2.5617
H23	2.8482	2.1949	3.4485	2.7409	4.2687	2.7431	1.0929	3.4503	4.2704	3.0248	4.1026	3.7408	3.0248	2.1469	4.9365	4.8367	4.5003	3.0392	2.5617	3.7741	1.7620	1.7724		3.6715	4.3341	3.7741
H24	3.5135	2.1599	4.0474	4.7220	4.0474	2.6674	2.6674	1.0952	5.0816	4.2704	3.7408	5.6173	4.9365	4.9365	5.0816	3.7408	4.2704	2.3939	3.6715	3.0392	2.3939	3.0392	3.6715		1.7620	1.7620
H25	2.8482	2.1949	3.4485	4.2687	2.7409	2.7431	3.4503	1.0929	4.2704	4.1026	3.0248	4.9365	4.5003	4.8367	3.7408	2.1469	3.0248	3.0392	3.7741	2.5617	3.6715	3.7741	4.3341	1.7620		1.7724
H26	2.8482	2.1949	2.7409	4.2687	3.4485	3.4503	2.7431	1.0929	3.7408	3.0248	2.1469	4.9365	4.8367	4.5003	4.2704	3.0248	4.1026	3.6715	4.3341	3.7741	3.0392	2.5617	3.7741	1.7620	1.7724

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	112.401	C1	C2	C7	112.400
C1	C2	C8	112.400	C1	C3	H9	109.655
C1	C3	H10	112.587	C1	C3	H11	112.587
C1	C4	H12	109.655	C1	C4	H13	112.587
C1	C4	H14	112.587	C1	C5	H15	109.655
C1	C5	H16	112.587	C1	C5	H17	112.587
C2	C1	C3	112.401	C2	C1	C4	112.400
C2	C1	C5	112.400	C2	C6	H18	109.655
C2	C6	H19	112.587	C2	C6	H20	112.587
C2	C7	H21	109.655	C2	C7	H22	112.587
C2	C7	H23	112.587	C2	C8	H24	109.655
C2	C8	H25	112.587	C2	C8	H26	112.587
C3	C1	C4	106.390	C3	C1	C5	106.390
C4	C1	C5	106.390	C6	C2	C7	106.390
C6	C2	C8	106.390	C7	C2	C8	106.390
H9	C3	H10	106.823	H9	C3	H11	106.823
H10	C3	H11	108.045	H12	C4	H13	106.823
H12	C4	H14	106.823	H13	C4	H14	108.045
H15	C5	H16	106.823	H15	C5	H17	106.823
H16	C5	H17	108.045	H18	C6	H19	106.823
H18	C6	H20	106.823	H19	C6	H20	108.045
H21	C7	H22	106.823	H21	C7	H23	106.823
H22	C7	H23	108.045	H24	C8	H25	106.823
H24	C8	H26	106.823	H25	C8	H26	108.045

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: G3

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: G3

States and conformations

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