CCCBDB calculation results Page

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

Energy calculated at B2PLYP=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-315.407340
Energy at 298.15K
HF Energy	-314.946336
Nuclear repulsion energy	437.569320

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 B2PLYP=FULL/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3146	3146	0.00
2	A_1g	3082	3082	0.00
3	A_1g	1543	1543	0.00
4	A_1g	1457	1457	0.00
5	A_1g	1300	1300	0.00
6	A_1g	903	903	0.00
7	A_1g	652	652	0.00
8	A_1g	389	389	0.00
9	A_1u	3164	3164	0.00
10	A_1u	1525	1525	0.00
11	A_1u	968	968	0.00
12	A_1u	289	289	0.00
13	A_1u	86i	86i	0.00
14	A_2g	3148	3148	0.00
15	A_2g	1490	1490	0.00
16	A_2g	956	956	0.00
17	A_2g	157	157	0.00
18	A_2u	3142	3142	131.28
19	A_2u	3072	3072	38.26
20	A_2u	1543	1543	19.88
21	A_2u	1433	1433	21.82
22	A_2u	1220	1220	26.33
23	A_2u	812	812	2.80
24	A_2u	484	484	0.02
25	E_g	3164	3164	0.00
25	E_g	3164	3164	0.00
26	E_g	3133	3133	0.00
26	E_g	3133	3133	0.00
27	E_g	3068	3068	0.00
27	E_g	3068	3068	0.00
28	E_g	1545	1545	0.00
28	E_g	1545	1545	0.00
29	E_g	1509	1509	0.00
29	E_g	1509	1509	0.00
30	E_g	1408	1408	0.00
30	E_g	1408	1408	0.00
31	E_g	1285	1285	0.00
31	E_g	1285	1285	0.00
32	E_g	1075	1075	0.00
32	E_g	1075	1075	0.00
33	E_g	941	941	0.00
33	E_g	941	941	0.00
34	E_g	470	470	0.00
34	E_g	470	470	0.00
35	E_g	394	394	0.00
35	E_g	394	394	0.00
36	E_g	242	242	0.00
36	E_g	242	242	0.00
37	E_u	3159	3159	93.91
37	E_u	3159	3159	93.89
38	E_u	3137	3137	2.38
38	E_u	3136	3136	2.41
39	E_u	3071	3071	35.26
39	E_u	3071	3071	35.20
40	E_u	1526	1526	8.15
40	E_u	1526	1526	8.15
41	E_u	1506	1506	0.46
41	E_u	1506	1506	0.46
42	E_u	1418	1418	10.02
42	E_u	1418	1418	10.02
43	E_u	1223	1223	5.21
43	E_u	1223	1223	5.21
44	E_u	1025	1025	0.26
44	E_u	1025	1025	0.26
45	E_u	951	951	0.91
45	E_u	951	951	0.92
46	E_u	388	388	0.06
46	E_u	388	388	0.06
47	E_u	308	308	0.00
47	E_u	308	308	0.00
48	E_u	253	253	0.02
48	E_u	253	253	0.02

Unscaled Zero Point Vibrational Energy (zpe) 54093.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 54093.2 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 B2PLYP=FULL/6-31G(2df,p)

A	B	C
0.07776	0.05534	0.05534

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

Geometric Data calculated at B2PLYP=FULL/6-31G(2df,p)

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	1.353
C4	-1.239	-0.716	1.353
C5	1.239	-0.716	1.353
C6	0.000	-1.431	-1.353
C7	-1.239	0.716	-1.353
C8	1.239	0.716	-1.353
H9	0.000	1.392	2.445
H10	-0.884	1.995	1.051
H11	0.884	1.995	1.051
H12	-1.206	-0.696	2.445
H13	-1.286	-1.763	1.051
H14	-2.170	-0.232	1.051
H15	1.206	-0.696	2.445
H16	2.170	-0.232	1.051
H17	1.286	-1.763	1.051
H18	0.000	-1.392	-2.445
H19	-0.884	-1.995	-1.051
H20	0.884	-1.995	-1.051
H21	-1.206	0.696	-2.445
H22	-1.286	1.763	-1.051
H23	-2.170	0.232	-1.051
H24	1.206	0.696	-2.445
H25	2.170	0.232	-1.051
H26	1.286	1.763	-1.051

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		1.5759	1.5388	1.5388	1.5388	2.5754	2.5754	2.5754	2.1646	2.1977	2.1977	2.1646	2.1977	2.1977	2.1646	2.1977	2.1977	3.5203	2.8534	2.8534	3.5203	2.8534	2.8534	3.5203	2.8534	2.8534
C2	1.5759		2.5754	2.5754	2.5754	1.5388	1.5388	1.5388	3.5203	2.8534	2.8534	3.5203	2.8534	2.8534	3.5203	2.8534	2.8534	2.1646	2.1977	2.1977	2.1646	2.1977	2.1977	2.1646	2.1977	2.1977
C3	1.5388	2.5754		2.4790	2.4790	3.9392	3.0613	3.0613	1.0929	1.0909	1.0909	2.6782	3.4564	2.7506	2.6782	2.7506	3.4564	4.7329	4.2777	4.2777	4.0524	2.7463	3.4529	4.0524	3.4529	2.7463
C4	1.5388	2.5754	2.4790		2.4790	3.0613	3.0613	3.9392	2.6782	2.7506	3.4564	1.0929	1.0909	1.0909	2.6782	3.4564	2.7506	4.0524	2.7463	3.4529	4.0524	3.4529	2.7463	4.7329	4.2777	4.2777
C5	1.5388	2.5754	2.4790	2.4790		3.0613	3.9392	3.0613	2.6782	3.4564	2.7506	2.6782	2.7506	3.4564	1.0929	1.0909	1.0909	4.0524	3.4529	2.7463	4.7329	4.2777	4.2777	4.0524	2.7463	3.4529
C6	2.5754	1.5388	3.9392	3.0613	3.0613		2.4790	2.4790	4.7329	4.2777	4.2777	4.0524	2.7463	3.4529	4.0524	3.4529	2.7463	1.0929	1.0909	1.0909	2.6782	3.4564	2.7506	2.6782	2.7506	3.4564
C7	2.5754	1.5388	3.0613	3.0613	3.9392	2.4790		2.4790	4.0524	2.7463	3.4529	4.0524	3.4529	2.7463	4.7329	4.2777	4.2777	2.6782	2.7506	3.4564	1.0929	1.0909	1.0909	2.6782	3.4564	2.7506
C8	2.5754	1.5388	3.0613	3.9392	3.0613	2.4790	2.4790		4.0524	3.4529	2.7463	4.7329	4.2777	4.2777	4.0524	2.7463	3.4529	2.6782	3.4564	2.7506	2.6782	2.7506	3.4564	1.0929	1.0909	1.0909
H9	2.1646	3.5203	1.0929	2.6782	2.6782	4.7329	4.0524	4.0524		1.7575	1.7575	2.4115	3.6814	3.0482	2.4115	3.0482	3.6814	5.6278	4.9475	4.9475	5.0850	3.7435	4.2749	5.0850	4.2749	3.7435
H10	2.1977	2.8534	1.0909	2.7506	3.4564	4.2777	2.7463	3.4529	1.7575		1.7671	3.0482	3.7793	2.5720	3.6814	3.7793	4.3391	4.9475	4.5097	4.8435	3.7435	2.1522	3.0294	4.2749	4.1042	3.0294
H11	2.1977	2.8534	1.0909	3.4564	2.7506	4.2777	3.4529	2.7463	1.7575	1.7671		3.6814	4.3391	3.7793	3.0482	2.5720	3.7793	4.9475	4.8435	4.5097	4.2749	3.0294	4.1042	3.7435	3.0294	2.1522
H12	2.1646	3.5203	2.6782	1.0929	2.6782	4.0524	4.0524	4.7329	2.4115	3.0482	3.6814		1.7575	1.7575	2.4115	3.6814	3.0482	5.0850	3.7435	4.2749	5.0850	4.2749	3.7435	5.6278	4.9475	4.9475
H13	2.1977	2.8534	3.4564	1.0909	2.7506	2.7463	3.4529	4.2777	3.6814	3.7793	4.3391	1.7575		1.7671	3.0482	3.7793	2.5720	3.7435	2.1522	3.0294	4.2749	4.1042	3.0294	4.9475	4.5097	4.8435
H14	2.1977	2.8534	2.7506	1.0909	3.4564	3.4529	2.7463	4.2777	3.0482	2.5720	3.7793	1.7575	1.7671		3.6814	4.3391	3.7793	4.2749	3.0294	4.1042	3.7435	3.0294	2.1522	4.9475	4.8435	4.5097
H15	2.1646	3.5203	2.6782	2.6782	1.0929	4.0524	4.7329	4.0524	2.4115	3.6814	3.0482	2.4115	3.0482	3.6814		1.7575	1.7575	5.0850	4.2749	3.7435	5.6278	4.9475	4.9475	5.0850	3.7435	4.2749
H16	2.1977	2.8534	2.7506	3.4564	1.0909	3.4529	4.2777	2.7463	3.0482	3.7793	2.5720	3.6814	3.7793	4.3391	1.7575		1.7671	4.2749	4.1042	3.0294	4.9475	4.5097	4.8435	3.7435	2.1522	3.0294
H17	2.1977	2.8534	3.4564	2.7506	1.0909	2.7463	4.2777	3.4529	3.6814	4.3391	3.7793	3.0482	2.5720	3.7793	1.7575	1.7671		3.7435	3.0294	2.1522	4.9475	4.8435	4.5097	4.2749	3.0294	4.1042
H18	3.5203	2.1646	4.7329	4.0524	4.0524	1.0929	2.6782	2.6782	5.6278	4.9475	4.9475	5.0850	3.7435	4.2749	5.0850	4.2749	3.7435		1.7575	1.7575	2.4115	3.6814	3.0482	2.4115	3.0482	3.6814
H19	2.8534	2.1977	4.2777	2.7463	3.4529	1.0909	2.7506	3.4564	4.9475	4.5097	4.8435	3.7435	2.1522	3.0294	4.2749	4.1042	3.0294	1.7575		1.7671	3.0482	3.7793	2.5720	3.6814	3.7793	4.3391
H20	2.8534	2.1977	4.2777	3.4529	2.7463	1.0909	3.4564	2.7506	4.9475	4.8435	4.5097	4.2749	3.0294	4.1042	3.7435	3.0294	2.1522	1.7575	1.7671		3.6814	4.3391	3.7793	3.0482	2.5720	3.7793
H21	3.5203	2.1646	4.0524	4.0524	4.7329	2.6782	1.0929	2.6782	5.0850	3.7435	4.2749	5.0850	4.2749	3.7435	5.6278	4.9475	4.9475	2.4115	3.0482	3.6814		1.7575	1.7575	2.4115	3.6814	3.0482
H22	2.8534	2.1977	2.7463	3.4529	4.2777	3.4564	1.0909	2.7506	3.7435	2.1522	3.0294	4.2749	4.1042	3.0294	4.9475	4.5097	4.8435	3.6814	3.7793	4.3391	1.7575		1.7671	3.0482	3.7793	2.5720
H23	2.8534	2.1977	3.4529	2.7463	4.2777	2.7506	1.0909	3.4564	4.2749	3.0294	4.1042	3.7435	3.0294	2.1522	4.9475	4.8435	4.5097	3.0482	2.5720	3.7793	1.7575	1.7671		3.6814	4.3391	3.7793
H24	3.5203	2.1646	4.0524	4.7329	4.0524	2.6782	2.6782	1.0929	5.0850	4.2749	3.7435	5.6278	4.9475	4.9475	5.0850	3.7435	4.2749	2.4115	3.6814	3.0482	2.4115	3.0482	3.6814		1.7575	1.7575
H25	2.8534	2.1977	3.4529	4.2777	2.7463	2.7506	3.4564	1.0909	4.2749	4.1042	3.0294	4.9475	4.5097	4.8435	3.7435	2.1522	3.0294	3.0482	3.7793	2.5720	3.6814	3.7793	4.3391	1.7575		1.7671
H26	2.8534	2.1977	2.7463	4.2777	3.4529	3.4564	2.7506	1.0909	3.7435	3.0294	2.1522	4.9475	4.8435	4.5097	4.2749	3.0294	4.1042	3.6814	4.3391	3.7793	3.0482	2.5720	3.7793	1.7575	1.7671

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.546	C1	C2	C7	111.546
C1	C2	C8	111.546	C1	C3	H9	109.505
C1	C3	H10	112.270	C1	C3	H11	112.270
C1	C4	H12	109.505	C1	C4	H13	112.270
C1	C4	H14	112.270	C1	C5	H15	109.505
C1	C5	H16	112.270	C1	C5	H17	112.270
C2	C1	C3	111.546	C2	C1	C4	111.546
C2	C1	C5	111.546	C2	C6	H18	109.505
C2	C6	H19	112.270	C2	C6	H20	112.270
C2	C7	H21	109.505	C2	C7	H22	112.270
C2	C7	H23	112.270	C2	C8	H24	109.505
C2	C8	H25	112.270	C2	C8	H26	112.270
C3	C1	C4	107.319	C3	C1	C5	107.319
C4	C1	C5	107.319	C6	C2	C7	107.319
C6	C2	C8	107.319	C7	C2	C8	107.319
H9	C3	H10	107.181	H9	C3	H11	107.181
H10	C3	H11	108.183	H12	C4	H13	107.181
H12	C4	H14	107.181	H13	C4	H14	108.183
H15	C5	H16	107.181	H15	C5	H17	107.181
H16	C5	H17	108.183	H18	C6	H19	107.181
H18	C6	H20	107.181	H19	C6	H20	108.183
H21	C7	H22	107.181	H21	C7	H23	107.181
H22	C7	H23	108.183	H24	C8	H25	107.181
H24	C8	H26	107.181	H25	C8	H26	108.183

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: B2PLYP=FULL/6-31G(2df,p)

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: B2PLYP=FULL/6-31G(2df,p)

States and conformations

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