CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVTZ

	hartrees
Energy at 0K	-315.590315
Energy at 298.15K
HF Energy	-315.590315
Nuclear repulsion energy	432.887457

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 BLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3019	3009	0.00
2	A_1g	2975	2966	0.00
3	A_1g	1487	1483	0.00
4	A_1g	1406	1402	0.00
5	A_1g	1216	1212	0.00
6	A_1g	824	821	0.00
7	A_1g	609	607	0.00
8	A_1g	369	367	0.00
9	A_1u	3034	3025	0.00
10	A_1u	1471	1467	0.00
11	A_1u	935	932	0.00
12	A_1u	268	267	0.00
13	A_1u	65i	65i	0.00
14	A_2g	3023	3014	0.00
15	A_2g	1440	1436	0.00
16	A_2g	926	923	0.00
17	A_2g	154	153	0.00
18	A_2u	3016	3007	145.53
19	A_2u	2967	2958	74.41
20	A_2u	1488	1483	22.15
21	A_2u	1385	1380	22.65
22	A_2u	1172	1169	26.07
23	A_2u	763	761	1.91
24	A_2u	470	469	0.00
25	E_g	3035	3026	0.00
25	E_g	3035	3026	0.00
26	E_g	3007	2998	0.00
26	E_g	3007	2998	0.00
27	E_g	2960	2951	0.00
27	E_g	2960	2951	0.00
28	E_g	1489	1485	0.00
28	E_g	1489	1485	0.00
29	E_g	1458	1453	0.00
29	E_g	1458	1453	0.00
30	E_g	1358	1354	0.00
30	E_g	1358	1354	0.00
31	E_g	1218	1214	0.00
31	E_g	1218	1214	0.00
32	E_g	1032	1029	0.00
32	E_g	1032	1029	0.00
33	E_g	889	886	0.00
33	E_g	889	886	0.00
34	E_g	454	453	0.00
34	E_g	454	453	0.00
35	E_g	371	370	0.00
35	E_g	371	370	0.00
36	E_g	226	226	0.00
36	E_g	226	226	0.00
37	E_u	3032	3023	119.52
37	E_u	3032	3023	119.50
38	E_u	3009	3000	7.04
38	E_u	3009	3000	7.05
39	E_u	2962	2953	43.62
39	E_u	2962	2953	43.57
40	E_u	1473	1468	8.29
40	E_u	1473	1468	8.29
41	E_u	1455	1450	0.83
41	E_u	1455	1450	0.83
42	E_u	1368	1364	9.84
42	E_u	1368	1364	9.83
43	E_u	1159	1155	6.76
43	E_u	1159	1155	6.76
44	E_u	985	982	0.73
44	E_u	985	982	0.72
45	E_u	891	888	0.27
45	E_u	891	888	0.27
46	E_u	375	374	0.05
46	E_u	375	374	0.05
47	E_u	295	295	0.01
47	E_u	295	295	0.01
48	E_u	230	229	0.04
48	E_u	230	229	0.04

Unscaled Zero Point Vibrational Energy (zpe) 51904.4 cm^-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 51748.7 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 BLYP/cc-pVTZ

A	B	C
0.07621	0.05394	0.05394

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

Geometric Data calculated at BLYP/cc-pVTZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.804
C2	0.000	0.000	-0.804
C3	0.000	1.446	1.373
C4	-1.253	-0.723	1.373
C5	1.253	-0.723	1.373
C6	0.000	-1.446	-1.373
C7	-1.253	0.723	-1.373
C8	1.253	0.723	-1.373
H9	0.000	1.410	2.470
H10	-0.887	2.013	1.068
H11	0.887	2.013	1.068
H12	-1.221	-0.705	2.470
H13	-1.300	-1.775	1.068
H14	-2.187	-0.239	1.068
H15	1.221	-0.705	2.470
H16	2.187	-0.239	1.068
H17	1.300	-1.775	1.068
H18	0.000	-1.410	-2.470
H19	-0.887	-2.013	-1.068
H20	0.887	-2.013	-1.068
H21	-1.221	0.705	-2.470
H22	-1.300	1.775	-1.068
H23	-2.187	0.239	-1.068
H24	1.221	0.705	-2.470
H25	2.187	0.239	-1.068
H26	1.300	1.775	-1.068

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		1.6073	1.5545	1.5545	1.5545	2.6135	2.6135	2.6135	2.1830	2.2158	2.2158	2.1830	2.2158	2.2158	2.1830	2.2158	2.2158	3.5646	2.8884	2.8884	3.5646	2.8884	2.8884	3.5646	2.8884	2.8884
C2	1.6073		2.6135	2.6135	2.6135	1.5545	1.5545	1.5545	3.5646	2.8884	2.8884	3.5646	2.8884	2.8884	3.5646	2.8884	2.8884	2.1830	2.2158	2.2158	2.1830	2.2158	2.2158	2.1830	2.2158	2.2158
C3	1.5545	2.6135		2.5054	2.5054	3.9887	3.1037	3.1037	1.0978	1.0958	1.0958	2.7063	3.4870	2.7777	2.7063	2.7777	3.4870	4.7885	4.3261	4.3261	4.1002	2.7850	3.4928	4.1002	3.4928	2.7850
C4	1.5545	2.6135	2.5054		2.5054	3.1037	3.1037	3.9887	2.7063	2.7777	3.4870	1.0978	1.0958	1.0958	2.7063	3.4870	2.7777	4.1002	2.7850	3.4928	4.1002	3.4928	2.7850	4.7885	4.3261	4.3261
C5	1.5545	2.6135	2.5054	2.5054		3.1037	3.9887	3.1037	2.7063	3.4870	2.7777	2.7063	2.7777	3.4870	1.0978	1.0958	1.0958	4.1002	3.4928	2.7850	4.7885	4.3261	4.3261	4.1002	2.7850	3.4928
C6	2.6135	1.5545	3.9887	3.1037	3.1037		2.5054	2.5054	4.7885	4.3261	4.3261	4.1002	2.7850	3.4928	4.1002	3.4928	2.7850	1.0978	1.0958	1.0958	2.7063	3.4870	2.7777	2.7063	2.7777	3.4870
C7	2.6135	1.5545	3.1037	3.1037	3.9887	2.5054		2.5054	4.1002	2.7850	3.4928	4.1002	3.4928	2.7850	4.7885	4.3261	4.3261	2.7063	2.7777	3.4870	1.0978	1.0958	1.0958	2.7063	3.4870	2.7777
C8	2.6135	1.5545	3.1037	3.9887	3.1037	2.5054	2.5054		4.1002	3.4928	2.7850	4.7885	4.3261	4.3261	4.1002	2.7850	3.4928	2.7063	3.4870	2.7777	2.7063	2.7777	3.4870	1.0978	1.0958	1.0958
H9	2.1830	3.5646	1.0978	2.7063	2.7063	4.7885	4.1002	4.1002		1.7654	1.7654	2.4423	3.7147	3.0769	2.4423	3.0769	3.7147	5.6886	5.0024	5.0024	5.1377	3.7871	4.3213	5.1377	4.3213	3.7871
H10	2.2158	2.8884	1.0958	2.7777	3.4870	4.3261	2.7850	3.4928	1.7654		1.7736	3.0769	3.8104	2.6003	3.7147	3.8104	4.3739	5.0024	4.5580	4.8909	3.7871	2.1886	3.0662	4.3213	4.1424	3.0662
H11	2.2158	2.8884	1.0958	3.4870	2.7777	4.3261	3.4928	2.7850	1.7654	1.7736		3.7147	4.3739	3.8104	3.0769	2.6003	3.8104	5.0024	4.8909	4.5580	4.3213	3.0662	4.1424	3.7871	3.0662	2.1886
H12	2.1830	3.5646	2.7063	1.0978	2.7063	4.1002	4.1002	4.7885	2.4423	3.0769	3.7147		1.7654	1.7654	2.4423	3.7147	3.0769	5.1377	3.7871	4.3213	5.1377	4.3213	3.7871	5.6886	5.0024	5.0024
H13	2.2158	2.8884	3.4870	1.0958	2.7777	2.7850	3.4928	4.3261	3.7147	3.8104	4.3739	1.7654		1.7736	3.0769	3.8104	2.6003	3.7871	2.1886	3.0662	4.3213	4.1424	3.0662	5.0024	4.5580	4.8909
H14	2.2158	2.8884	2.7777	1.0958	3.4870	3.4928	2.7850	4.3261	3.0769	2.6003	3.8104	1.7654	1.7736		3.7147	4.3739	3.8104	4.3213	3.0662	4.1424	3.7871	3.0662	2.1886	5.0024	4.8909	4.5580
H15	2.1830	3.5646	2.7063	2.7063	1.0978	4.1002	4.7885	4.1002	2.4423	3.7147	3.0769	2.4423	3.0769	3.7147		1.7654	1.7654	5.1377	4.3213	3.7871	5.6886	5.0024	5.0024	5.1377	3.7871	4.3213
H16	2.2158	2.8884	2.7777	3.4870	1.0958	3.4928	4.3261	2.7850	3.0769	3.8104	2.6003	3.7147	3.8104	4.3739	1.7654		1.7736	4.3213	4.1424	3.0662	5.0024	4.5580	4.8909	3.7871	2.1886	3.0662
H17	2.2158	2.8884	3.4870	2.7777	1.0958	2.7850	4.3261	3.4928	3.7147	4.3739	3.8104	3.0769	2.6003	3.8104	1.7654	1.7736		3.7871	3.0662	2.1886	5.0024	4.8909	4.5580	4.3213	3.0662	4.1424
H18	3.5646	2.1830	4.7885	4.1002	4.1002	1.0978	2.7063	2.7063	5.6886	5.0024	5.0024	5.1377	3.7871	4.3213	5.1377	4.3213	3.7871		1.7654	1.7654	2.4423	3.7147	3.0769	2.4423	3.0769	3.7147
H19	2.8884	2.2158	4.3261	2.7850	3.4928	1.0958	2.7777	3.4870	5.0024	4.5580	4.8909	3.7871	2.1886	3.0662	4.3213	4.1424	3.0662	1.7654		1.7736	3.0769	3.8104	2.6003	3.7147	3.8104	4.3739
H20	2.8884	2.2158	4.3261	3.4928	2.7850	1.0958	3.4870	2.7777	5.0024	4.8909	4.5580	4.3213	3.0662	4.1424	3.7871	3.0662	2.1886	1.7654	1.7736		3.7147	4.3739	3.8104	3.0769	2.6003	3.8104
H21	3.5646	2.1830	4.1002	4.1002	4.7885	2.7063	1.0978	2.7063	5.1377	3.7871	4.3213	5.1377	4.3213	3.7871	5.6886	5.0024	5.0024	2.4423	3.0769	3.7147		1.7654	1.7654	2.4423	3.7147	3.0769
H22	2.8884	2.2158	2.7850	3.4928	4.3261	3.4870	1.0958	2.7777	3.7871	2.1886	3.0662	4.3213	4.1424	3.0662	5.0024	4.5580	4.8909	3.7147	3.8104	4.3739	1.7654		1.7736	3.0769	3.8104	2.6003
H23	2.8884	2.2158	3.4928	2.7850	4.3261	2.7777	1.0958	3.4870	4.3213	3.0662	4.1424	3.7871	3.0662	2.1886	5.0024	4.8909	4.5580	3.0769	2.6003	3.8104	1.7654	1.7736		3.7147	4.3739	3.8104
H24	3.5646	2.1830	4.1002	4.7885	4.1002	2.7063	2.7063	1.0978	5.1377	4.3213	3.7871	5.6886	5.0024	5.0024	5.1377	3.7871	4.3213	2.4423	3.7147	3.0769	2.4423	3.0769	3.7147		1.7654	1.7654
H25	2.8884	2.2158	3.4928	4.3261	2.7850	2.7777	3.4870	1.0958	4.3213	4.1424	3.0662	5.0024	4.5580	4.8909	3.7871	2.1886	3.0662	3.0769	3.8104	2.6003	3.7147	3.8104	4.3739	1.7654		1.7736
H26	2.8884	2.2158	2.7850	4.3261	3.4928	3.4870	2.7777	1.0958	3.7871	3.0662	2.1886	5.0024	4.8909	4.5580	4.3213	3.0662	4.1424	3.7147	4.3739	3.8104	3.0769	2.6003	3.8104	1.7654	1.7736

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.485	C1	C2	C7	111.485
C1	C2	C8	111.485	C1	C3	H9	109.584
C1	C3	H10	112.294	C1	C3	H11	112.294
C1	C4	H12	109.584	C1	C4	H13	112.294
C1	C4	H14	112.294	C1	C5	H15	109.584
C1	C5	H16	112.294	C1	C5	H17	112.294
C2	C1	C3	111.485	C2	C1	C4	111.485
C2	C1	C5	111.485	C2	C6	H18	109.584
C2	C6	H19	112.294	C2	C6	H20	112.294
C2	C7	H21	109.584	C2	C7	H22	112.294
C2	C7	H23	112.294	C2	C8	H24	109.584
C2	C8	H25	112.294	C2	C8	H26	112.294
C3	C1	C4	107.384	C3	C1	C5	107.384
C4	C1	C5	107.384	C6	C2	C7	107.384
C6	C2	C8	107.384	C7	C2	C8	107.384
H9	C3	H10	107.181	H9	C3	H11	107.181
H10	C3	H11	108.052	H12	C4	H13	107.181
H12	C4	H14	107.181	H13	C4	H14	108.052
H15	C5	H16	107.181	H15	C5	H17	107.181
H16	C5	H17	108.052	H18	C6	H19	107.181
H18	C6	H20	107.181	H19	C6	H20	108.052
H21	C7	H22	107.181	H21	C7	H23	107.181
H22	C7	H23	108.052	H24	C8	H25	107.181
H24	C8	H26	107.181	H25	C8	H26	108.052

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.231
2	C	0.231
3	C	-0.305
4	C	-0.305
5	C	-0.305
6	C	-0.305
7	C	-0.305
8	C	-0.305
9	H	0.075
10	H	0.076
11	H	0.076
12	H	0.075
13	H	0.076
14	H	0.076
15	H	0.075
16	H	0.076
17	H	0.076
18	H	0.075
19	H	0.076
20	H	0.076
21	H	0.075
22	H	0.076
23	H	0.076
24	H	0.075
25	H	0.076
26	H	0.076

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-56.992	0.000	0.000
y	0.000	-56.992	0.000
z	0.000	0.000	-56.741

Traceless
	x	y	z
x	-0.125	0.000	0.000
y	0.000	-0.125	0.000
z	0.000	0.000	0.251

Polar
3z²-r²	0.502
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	14.529	0.000	0.000
y	0.000	14.529	0.000
z	0.000	0.000	15.748

<r²> (average value of r²) Å²

<r²>	306.787
(<r²>)^1/2	17.515

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

using model chemistry: BLYP/cc-pVTZ

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: BLYP/cc-pVTZ

States and conformations

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