CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-315.267411
Energy at 298.15K
HF Energy	-314.914193
Nuclear repulsion energy	436.441849

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3154	2994	0.00
2	A_1g	3092	2935	0.00
3	A_1g	1571	1491	0.00
4	A_1g	1488	1412	0.00
5	A_1g	1312	1246	0.00
6	A_1g	903	857	0.00
7	A_1g	652	618	0.00
8	A_1g	389	370	0.00
9	A_1u	3172	3011	0.00
10	A_1u	1553	1474	0.00
11	A_1u	982	932	0.00
12	A_1u	281	267	0.00
13	A_1u	91i	86i	0.00
14	A_2g	3154	2994	0.00
15	A_2g	1522	1445	0.00
16	A_2g	968	919	0.00
17	A_2g	166	158	0.00
18	A_2u	3149	2989	158.16
19	A_2u	3082	2925	43.45
20	A_2u	1573	1493	22.44
21	A_2u	1465	1390	21.30
22	A_2u	1238	1175	26.79
23	A_2u	812	770	3.15
24	A_2u	493	468	0.02
25	E_g	3171	3010	0.00
25	E_g	3171	3010	0.00
26	E_g	3140	2981	0.00
26	E_g	3140	2981	0.00
27	E_g	3077	2921	0.00
27	E_g	3077	2921	0.00
28	E_g	1573	1493	0.00
28	E_g	1573	1493	0.00
29	E_g	1540	1462	0.00
29	E_g	1540	1462	0.00
30	E_g	1439	1366	0.00
30	E_g	1439	1366	0.00
31	E_g	1300	1234	0.00
31	E_g	1300	1234	0.00
32	E_g	1088	1033	0.00
32	E_g	1088	1033	0.00
33	E_g	950	901	0.00
33	E_g	950	901	0.00
34	E_g	476	452	0.00
34	E_g	476	452	0.00
35	E_g	392	372	0.00
35	E_g	392	372	0.00
36	E_g	244	231	0.00
36	E_g	244	231	0.00
37	E_u	3166	3005	113.06
37	E_u	3166	3005	113.09
38	E_u	3143	2984	1.22
38	E_u	3143	2984	1.23
39	E_u	3080	2924	37.36
39	E_u	3080	2924	37.31
40	E_u	1556	1476	9.24
40	E_u	1556	1476	9.24
41	E_u	1536	1458	0.47
41	E_u	1536	1458	0.46
42	E_u	1449	1375	9.91
42	E_u	1449	1375	9.91
43	E_u	1236	1173	5.06
43	E_u	1236	1173	5.06
44	E_u	1038	985	0.25
44	E_u	1038	985	0.25
45	E_u	956	908	1.08
45	E_u	956	908	1.08
46	E_u	394	374	0.06
46	E_u	394	374	0.06
47	E_u	306	291	0.00
47	E_u	306	291	0.00
48	E_u	259	246	0.01
48	E_u	259	246	0.01

Unscaled Zero Point Vibrational Energy (zpe) 54547.8 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 51776.8 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/6-31G*

A	B	C
0.07747	0.05498	0.05498

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.792
C2	0.000	0.000	-0.792
C3	0.000	1.434	1.359
C4	-1.242	-0.717	1.359
C5	1.242	-0.717	1.359
C6	0.000	-1.434	-1.359
C7	-1.242	0.717	-1.359
C8	1.242	0.717	-1.359
H9	0.000	1.395	2.453
H10	0.885	1.999	1.055
H11	-0.885	1.999	1.055
H12	-1.208	-0.697	2.453
H13	-2.174	-0.233	1.055
H14	-1.289	-1.766	1.055
H15	1.208	-0.697	2.453
H16	1.289	-1.766	1.055
H17	2.174	-0.233	1.055
H18	0.000	-1.395	-2.453
H19	0.885	-1.999	-1.055
H20	-0.885	-1.999	-1.055
H21	-1.208	0.697	-2.453
H22	-2.174	0.233	-1.055
H23	-1.289	1.766	-1.055
H24	1.208	0.697	-2.453
H25	1.289	1.766	-1.055
H26	2.174	0.233	-1.055

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		1.5833	1.5420	1.5420	1.5420	2.5847	2.5847	2.5847	2.1690	2.2019	2.2019	2.1690	2.2019	2.2019	2.1690	2.2019	2.2019	3.5316	2.8618	2.8618	3.5316	2.8618	2.8618	3.5316	2.8618	2.8618
C2	1.5833		2.5847	2.5847	2.5847	1.5420	1.5420	1.5420	3.5316	2.8618	2.8618	3.5316	2.8618	2.8618	3.5316	2.8618	2.8618	2.1690	2.2019	2.2019	2.1690	2.2019	2.2019	2.1690	2.2019	2.2019
C3	1.5420	2.5847		2.4836	2.4836	3.9509	3.0727	3.0727	1.0949	1.0929	1.0929	2.6828	2.7559	3.4628	2.6828	3.4628	2.7559	4.7465	4.2889	4.2889	4.0658	3.4633	2.7565	4.0658	2.7565	3.4633
C4	1.5420	2.5847	2.4836		2.4836	3.0727	3.0727	3.9509	2.6828	3.4628	2.7559	1.0949	1.0929	1.0929	2.6828	2.7559	3.4628	4.0658	3.4633	2.7565	4.0658	2.7565	3.4633	4.7465	4.2889	4.2889
C5	1.5420	2.5847	2.4836	2.4836		3.0727	3.9509	3.0727	2.6828	2.7559	3.4628	2.6828	3.4628	2.7559	1.0949	1.0929	1.0929	4.0658	2.7565	3.4633	4.7465	4.2889	4.2889	4.0658	3.4633	2.7565
C6	2.5847	1.5420	3.9509	3.0727	3.0727		2.4836	2.4836	4.7465	4.2889	4.2889	4.0658	3.4633	2.7565	4.0658	2.7565	3.4633	1.0949	1.0929	1.0929	2.6828	2.7559	3.4628	2.6828	3.4628	2.7559
C7	2.5847	1.5420	3.0727	3.0727	3.9509	2.4836		2.4836	4.0658	3.4633	2.7565	4.0658	2.7565	3.4633	4.7465	4.2889	4.2889	2.6828	3.4628	2.7559	1.0949	1.0929	1.0929	2.6828	2.7559	3.4628
C8	2.5847	1.5420	3.0727	3.9509	3.0727	2.4836	2.4836		4.0658	2.7565	3.4633	4.7465	4.2889	4.2889	4.0658	3.4633	2.7565	2.6828	2.7559	3.4628	2.6828	3.4628	2.7559	1.0949	1.0929	1.0929
H9	2.1690	3.5316	1.0949	2.6828	2.6828	4.7465	4.0658	4.0658		1.7612	1.7612	2.4154	3.0540	3.6881	2.4154	3.6881	3.0540	5.6433	4.9605	4.9605	5.1003	4.2874	3.7558	5.1003	3.7558	4.2874
H10	2.2019	2.8618	1.0929	3.4628	2.7559	4.2889	3.4633	2.7565	1.7612		1.7700	3.6881	3.7863	4.3472	3.0540	3.7863	2.5772	4.9605	4.5207	4.8548	4.2874	4.1143	3.0386	3.7558	2.1614	3.0386
H11	2.2019	2.8618	1.0929	2.7559	3.4628	4.2889	2.7565	3.4633	1.7612	1.7700		3.0540	2.5772	3.7863	3.6881	4.3472	3.7863	4.9605	4.8548	4.5207	3.7558	3.0386	2.1614	4.2874	3.0386	4.1143
H12	2.1690	3.5316	2.6828	1.0949	2.6828	4.0658	4.0658	4.7465	2.4154	3.6881	3.0540		1.7612	1.7612	2.4154	3.0540	3.6881	5.1003	4.2874	3.7558	5.1003	3.7558	4.2874	5.6433	4.9605	4.9605
H13	2.2019	2.8618	2.7559	1.0929	3.4628	3.4633	2.7565	4.2889	3.0540	3.7863	2.5772	1.7612		1.7700	3.6881	3.7863	4.3472	4.2874	4.1143	3.0386	3.7558	2.1614	3.0386	4.9605	4.5207	4.8548
H14	2.2019	2.8618	3.4628	1.0929	2.7559	2.7565	3.4633	4.2889	3.6881	4.3472	3.7863	1.7612	1.7700		3.0540	2.5772	3.7863	3.7558	3.0386	2.1614	4.2874	3.0386	4.1143	4.9605	4.8548	4.5207
H15	2.1690	3.5316	2.6828	2.6828	1.0949	4.0658	4.7465	4.0658	2.4154	3.0540	3.6881	2.4154	3.6881	3.0540		1.7612	1.7612	5.1003	3.7558	4.2874	5.6433	4.9605	4.9605	5.1003	4.2874	3.7558
H16	2.2019	2.8618	3.4628	2.7559	1.0929	2.7565	4.2889	3.4633	3.6881	3.7863	4.3472	3.0540	3.7863	2.5772	1.7612		1.7700	3.7558	2.1614	3.0386	4.9605	4.5207	4.8548	4.2874	4.1143	3.0386
H17	2.2019	2.8618	2.7559	3.4628	1.0929	3.4633	4.2889	2.7565	3.0540	2.5772	3.7863	3.6881	4.3472	3.7863	1.7612	1.7700		4.2874	3.0386	4.1143	4.9605	4.8548	4.5207	3.7558	3.0386	2.1614
H18	3.5316	2.1690	4.7465	4.0658	4.0658	1.0949	2.6828	2.6828	5.6433	4.9605	4.9605	5.1003	4.2874	3.7558	5.1003	3.7558	4.2874		1.7612	1.7612	2.4154	3.0540	3.6881	2.4154	3.6881	3.0540
H19	2.8618	2.2019	4.2889	3.4633	2.7565	1.0929	3.4628	2.7559	4.9605	4.5207	4.8548	4.2874	4.1143	3.0386	3.7558	2.1614	3.0386	1.7612		1.7700	3.6881	3.7863	4.3472	3.0540	3.7863	2.5772
H20	2.8618	2.2019	4.2889	2.7565	3.4633	1.0929	2.7559	3.4628	4.9605	4.8548	4.5207	3.7558	3.0386	2.1614	4.2874	3.0386	4.1143	1.7612	1.7700		3.0540	2.5772	3.7863	3.6881	4.3472	3.7863
H21	3.5316	2.1690	4.0658	4.0658	4.7465	2.6828	1.0949	2.6828	5.1003	4.2874	3.7558	5.1003	3.7558	4.2874	5.6433	4.9605	4.9605	2.4154	3.6881	3.0540		1.7612	1.7612	2.4154	3.0540	3.6881
H22	2.8618	2.2019	3.4633	2.7565	4.2889	2.7559	1.0929	3.4628	4.2874	4.1143	3.0386	3.7558	2.1614	3.0386	4.9605	4.5207	4.8548	3.0540	3.7863	2.5772	1.7612		1.7700	3.6881	3.7863	4.3472
H23	2.8618	2.2019	2.7565	3.4633	4.2889	3.4628	1.0929	2.7559	3.7558	3.0386	2.1614	4.2874	3.0386	4.1143	4.9605	4.8548	4.5207	3.6881	4.3472	3.7863	1.7612	1.7700		3.0540	2.5772	3.7863
H24	3.5316	2.1690	4.0658	4.7465	4.0658	2.6828	2.6828	1.0949	5.1003	3.7558	4.2874	5.6433	4.9605	4.9605	5.1003	4.2874	3.7558	2.4154	3.0540	3.6881	2.4154	3.6881	3.0540		1.7612	1.7612
H25	2.8618	2.2019	2.7565	4.2889	3.4633	3.4628	2.7559	1.0929	3.7558	2.1614	3.0386	4.9605	4.5207	4.8548	4.2874	4.1143	3.0386	3.6881	3.7863	4.3472	3.0540	3.7863	2.5772	1.7612		1.7700
H26	2.8618	2.2019	3.4633	4.2889	2.7565	2.7559	3.4628	1.0929	4.2874	3.0386	4.1143	4.9605	4.8548	4.5207	3.7558	3.0386	2.1614	3.0540	2.5772	3.7863	3.6881	4.3472	3.7863	1.7612	1.7700

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.579	C1	C2	C7	111.579
C1	C2	C8	111.579	C1	C3	H9	109.519
C1	C3	H10	112.245	C1	C3	H11	112.245
C1	C4	H12	109.519	C1	C4	H13	112.245
C1	C4	H14	112.245	C1	C5	H15	109.519
C1	C5	H16	112.245	C1	C5	H17	112.245
C2	C1	C3	111.579	C2	C1	C4	111.579
C2	C1	C5	111.579	C2	C6	H18	109.519
C2	C6	H19	112.245	C2	C6	H20	112.245
C2	C7	H21	109.519	C2	C7	H22	112.245
C2	C7	H23	112.245	C2	C8	H24	109.519
C2	C8	H25	112.245	C2	C8	H26	112.245
C3	C1	C4	107.283	C3	C1	C5	107.283
C4	C1	C5	107.283	C6	C2	C7	107.283
C6	C2	C8	107.283	C7	C2	C8	107.283
H9	C3	H10	107.223	H9	C3	H11	107.223
H10	C3	H11	108.141	H12	C4	H13	107.223
H12	C4	H14	107.223	H13	C4	H14	108.141
H15	C5	H16	107.223	H15	C5	H17	107.223
H16	C5	H17	108.141	H18	C6	H19	107.223
H18	C6	H20	107.223	H19	C6	H20	108.141
H21	C7	H22	107.223	H21	C7	H23	107.223
H22	C7	H23	108.141	H24	C8	H25	107.223
H24	C8	H26	107.223	H25	C8	H26	108.141

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.059
2	C	0.059
3	C	-0.467
4	C	-0.467
5	C	-0.467
6	C	-0.467
7	C	-0.467
8	C	-0.467
9	H	0.146
10	H	0.151
11	H	0.151
12	H	0.146
13	H	0.151
14	H	0.151
15	H	0.146
16	H	0.151
17	H	0.151
18	H	0.146
19	H	0.151
20	H	0.151
21	H	0.146
22	H	0.151
23	H	0.151
24	H	0.146
25	H	0.151
26	H	0.151

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.898	0.000	0.000
y	0.000	11.898	0.000
z	0.000	0.000	13.046

<r²> (average value of r²) Å²

<r²>	301.116
(<r²>)^1/2	17.353

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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