CCCBDB calculation results Page

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

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-315.463577
Energy at 298.15K
HF Energy	-315.463577
Nuclear repulsion energy	431.237593

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3023	3027	0.00
2	A_1g	2969	2974	0.00
3	A_1g	1453	1455	0.00
4	A_1g	1383	1385	0.00
5	A_1g	1207	1209	0.00
6	A_1g	834	835	0.00
7	A_1g	613	614	0.00
8	A_1g	367	368	0.00
9	A_1u	3038	3043	0.00
10	A_1u	1430	1432	0.00
11	A_1u	918	919	0.00
12	A_1u	257	257	0.00
13	A_1u	80i	80i	0.00
14	A_2g	3027	3032	0.00
15	A_2g	1399	1401	0.00
16	A_2g	911	912	0.00
17	A_2g	144	145	0.00
18	A_2u	3020	3025	155.37
19	A_2u	2961	2966	58.05
20	A_2u	1452	1455	17.09
21	A_2u	1363	1365	16.85
22	A_2u	1158	1160	29.85
23	A_2u	773	774	2.58
24	A_2u	468	469	0.00
25	E_g	3039	3044	0.00
25	E_g	3039	3044	0.00
26	E_g	3011	3016	0.00
26	E_g	3011	3016	0.00
27	E_g	2955	2959	0.00
27	E_g	2955	2959	0.00
28	E_g	1451	1453	0.00
28	E_g	1451	1453	0.00
29	E_g	1420	1422	0.00
29	E_g	1420	1422	0.00
30	E_g	1336	1338	0.00
30	E_g	1336	1338	0.00
31	E_g	1215	1217	0.00
31	E_g	1215	1217	0.00
32	E_g	1017	1019	0.00
32	E_g	1017	1019	0.00
33	E_g	892	893	0.00
33	E_g	892	893	0.00
34	E_g	453	453	0.00
34	E_g	453	453	0.00
35	E_g	366	367	0.00
35	E_g	366	367	0.00
36	E_g	228	229	0.00
36	E_g	228	229	0.00
37	E_u	3036	3041	112.80
37	E_u	3036	3041	112.78
38	E_u	3014	3018	4.76
38	E_u	3014	3018	4.77
39	E_u	2956	2961	44.62
39	E_u	2956	2961	44.57
40	E_u	1434	1436	5.74
40	E_u	1434	1436	5.75
41	E_u	1416	1419	0.31
41	E_u	1416	1419	0.31
42	E_u	1345	1347	4.43
42	E_u	1345	1347	4.42
43	E_u	1153	1155	6.91
43	E_u	1153	1155	6.91
44	E_u	970	972	0.48
44	E_u	970	972	0.48
45	E_u	897	899	0.69
45	E_u	897	898	0.69
46	E_u	373	374	0.04
46	E_u	373	374	0.04
47	E_u	292	292	0.01
47	E_u	292	292	0.01
48	E_u	236	236	0.03
48	E_u	236	236	0.03

Unscaled Zero Point Vibrational Energy (zpe) 51547.9 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 51630.4 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-pVDZ

A	B	C
0.07575	0.05365	0.05365

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.805
C2	0.000	0.000	-0.805
C3	0.000	1.449	1.376
C4	-1.255	-0.725	1.376
C5	1.255	-0.725	1.376
C6	0.000	-1.449	-1.376
C7	-1.255	0.725	-1.376
C8	1.255	0.725	-1.376
H9	0.000	1.416	2.485
H10	-0.896	2.023	1.067
H11	0.896	2.023	1.067
H12	-1.226	-0.708	2.485
H13	-1.304	-1.787	1.067
H14	-2.200	-0.236	1.067
H15	1.226	-0.708	2.485
H16	2.200	-0.236	1.067
H17	1.304	-1.787	1.067
H18	0.000	-1.416	-2.485
H19	-0.896	-2.023	-1.067
H20	0.896	-2.023	-1.067
H21	-1.226	0.708	-2.485
H22	-1.304	1.787	-1.067
H23	-2.200	0.236	-1.067
H24	1.226	0.708	-2.485
H25	2.200	0.236	-1.067
H26	1.304	1.787	-1.067

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		1.6107	1.5574	1.5574	1.5574	2.6186	2.6186	2.6186	2.1966	2.2281	2.2281	2.1966	2.2281	2.2281	2.1966	2.2281	2.2281	3.5818	2.8988	2.8988	3.5818	2.8988	2.8988	3.5818	2.8988	2.8988
C2	1.6107		2.6186	2.6186	2.6186	1.5574	1.5574	1.5574	3.5818	2.8988	2.8988	3.5818	2.8988	2.8988	3.5818	2.8988	2.8988	2.1966	2.2281	2.2281	2.1966	2.2281	2.2281	2.1966	2.2281	2.2281
C3	1.5574	2.6186		2.5101	2.5101	3.9963	3.1096	3.1096	1.1096	1.1076	1.1076	2.7180	3.5031	2.7884	2.7180	2.7884	3.5031	4.8074	4.3392	4.3392	4.1177	2.7900	3.5044	4.1177	3.5044	2.7900
C4	1.5574	2.6186	2.5101		2.5101	3.1096	3.1096	3.9963	2.7180	2.7884	3.5031	1.1096	1.1076	1.1076	2.7180	3.5031	2.7884	4.1177	2.7900	3.5044	4.1177	3.5044	2.7900	4.8074	4.3392	4.3392
C5	1.5574	2.6186	2.5101	2.5101		3.1096	3.9963	3.1096	2.7180	3.5031	2.7884	2.7180	2.7884	3.5031	1.1096	1.1076	1.1076	4.1177	3.5044	2.7900	4.8074	4.3392	4.3392	4.1177	2.7900	3.5044
C6	2.6186	1.5574	3.9963	3.1096	3.1096		2.5101	2.5101	4.8074	4.3392	4.3392	4.1177	2.7900	3.5044	4.1177	3.5044	2.7900	1.1096	1.1076	1.1076	2.7180	3.5031	2.7884	2.7180	2.7884	3.5031
C7	2.6186	1.5574	3.1096	3.1096	3.9963	2.5101		2.5101	4.1177	2.7900	3.5044	4.1177	3.5044	2.7900	4.8074	4.3392	4.3392	2.7180	2.7884	3.5031	1.1096	1.1076	1.1076	2.7180	3.5031	2.7884
C8	2.6186	1.5574	3.1096	3.9963	3.1096	2.5101	2.5101		4.1177	3.5044	2.7900	4.8074	4.3392	4.3392	4.1177	2.7900	3.5044	2.7180	3.5031	2.7884	2.7180	2.7884	3.5031	1.1096	1.1076	1.1076
H9	2.1966	3.5818	1.1096	2.7180	2.7180	4.8074	4.1177	4.1177		1.7832	1.7832	2.4526	3.7379	3.0948	2.4526	3.0948	3.7379	5.7197	5.0248	5.0248	5.1672	3.8022	4.3417	5.1672	4.3417	3.8022
H10	2.2281	2.8988	1.1076	2.7884	3.5031	4.3392	2.7900	3.5044	1.7832		1.7914	3.0948	3.8325	2.6088	3.7379	3.8325	4.4001	5.0248	4.5751	4.9134	3.8022	2.1863	3.0746	4.3417	4.1636	3.0746
H11	2.2281	2.8988	1.1076	3.5031	2.7884	4.3392	3.5044	2.7900	1.7832	1.7914		3.7379	4.4001	3.8325	3.0948	2.6088	3.8325	5.0248	4.9134	4.5751	4.3417	3.0746	4.1636	3.8022	3.0746	2.1863
H12	2.1966	3.5818	2.7180	1.1096	2.7180	4.1177	4.1177	4.8074	2.4526	3.0948	3.7379		1.7832	1.7832	2.4526	3.7379	3.0948	5.1672	3.8022	4.3417	5.1672	4.3417	3.8022	5.7197	5.0248	5.0248
H13	2.2281	2.8988	3.5031	1.1076	2.7884	2.7900	3.5044	4.3392	3.7379	3.8325	4.4001	1.7832		1.7914	3.0948	3.8325	2.6088	3.8022	2.1863	3.0746	4.3417	4.1636	3.0746	5.0248	4.5751	4.9134
H14	2.2281	2.8988	2.7884	1.1076	3.5031	3.5044	2.7900	4.3392	3.0948	2.6088	3.8325	1.7832	1.7914		3.7379	4.4001	3.8325	4.3417	3.0746	4.1636	3.8022	3.0746	2.1863	5.0248	4.9134	4.5751
H15	2.1966	3.5818	2.7180	2.7180	1.1096	4.1177	4.8074	4.1177	2.4526	3.7379	3.0948	2.4526	3.0948	3.7379		1.7832	1.7832	5.1672	4.3417	3.8022	5.7197	5.0248	5.0248	5.1672	3.8022	4.3417
H16	2.2281	2.8988	2.7884	3.5031	1.1076	3.5044	4.3392	2.7900	3.0948	3.8325	2.6088	3.7379	3.8325	4.4001	1.7832		1.7914	4.3417	4.1636	3.0746	5.0248	4.5751	4.9134	3.8022	2.1863	3.0746
H17	2.2281	2.8988	3.5031	2.7884	1.1076	2.7900	4.3392	3.5044	3.7379	4.4001	3.8325	3.0948	2.6088	3.8325	1.7832	1.7914		3.8022	3.0746	2.1863	5.0248	4.9134	4.5751	4.3417	3.0746	4.1636
H18	3.5818	2.1966	4.8074	4.1177	4.1177	1.1096	2.7180	2.7180	5.7197	5.0248	5.0248	5.1672	3.8022	4.3417	5.1672	4.3417	3.8022		1.7832	1.7832	2.4526	3.7379	3.0948	2.4526	3.0948	3.7379
H19	2.8988	2.2281	4.3392	2.7900	3.5044	1.1076	2.7884	3.5031	5.0248	4.5751	4.9134	3.8022	2.1863	3.0746	4.3417	4.1636	3.0746	1.7832		1.7914	3.0948	3.8325	2.6088	3.7379	3.8325	4.4001
H20	2.8988	2.2281	4.3392	3.5044	2.7900	1.1076	3.5031	2.7884	5.0248	4.9134	4.5751	4.3417	3.0746	4.1636	3.8022	3.0746	2.1863	1.7832	1.7914		3.7379	4.4001	3.8325	3.0948	2.6088	3.8325
H21	3.5818	2.1966	4.1177	4.1177	4.8074	2.7180	1.1096	2.7180	5.1672	3.8022	4.3417	5.1672	4.3417	3.8022	5.7197	5.0248	5.0248	2.4526	3.0948	3.7379		1.7832	1.7832	2.4526	3.7379	3.0948
H22	2.8988	2.2281	2.7900	3.5044	4.3392	3.5031	1.1076	2.7884	3.8022	2.1863	3.0746	4.3417	4.1636	3.0746	5.0248	4.5751	4.9134	3.7379	3.8325	4.4001	1.7832		1.7914	3.0948	3.8325	2.6088
H23	2.8988	2.2281	3.5044	2.7900	4.3392	2.7884	1.1076	3.5031	4.3417	3.0746	4.1636	3.8022	3.0746	2.1863	5.0248	4.9134	4.5751	3.0948	2.6088	3.8325	1.7832	1.7914		3.7379	4.4001	3.8325
H24	3.5818	2.1966	4.1177	4.8074	4.1177	2.7180	2.7180	1.1096	5.1672	4.3417	3.8022	5.7197	5.0248	5.0248	5.1672	3.8022	4.3417	2.4526	3.7379	3.0948	2.4526	3.0948	3.7379		1.7832	1.7832
H25	2.8988	2.2281	3.5044	4.3392	2.7900	2.7884	3.5031	1.1076	4.3417	4.1636	3.0746	5.0248	4.5751	4.9134	3.8022	2.1863	3.0746	3.0948	3.8325	2.6088	3.7379	3.8325	4.4001	1.7832		1.7914
H26	2.8988	2.2281	2.7900	4.3392	3.5044	3.5031	2.7884	1.1076	3.8022	3.0746	2.1863	5.0248	4.9134	4.5751	4.3417	3.0746	4.1636	3.7379	4.4001	3.8325	3.0948	2.6088	3.8325	1.7832	1.7914

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.480	C1	C2	C7	111.480
C1	C2	C8	111.480	C1	C3	H9	109.766
C1	C3	H10	112.358	C1	C3	H11	112.358
C1	C4	H12	109.766	C1	C4	H13	112.358
C1	C4	H14	112.358	C1	C5	H15	109.766
C1	C5	H16	112.358	C1	C5	H17	112.358
C2	C1	C3	111.480	C2	C1	C4	111.480
C2	C1	C5	111.480	C2	C6	H18	109.766
C2	C6	H19	112.358	C2	C6	H20	112.358
C2	C7	H21	109.766	C2	C7	H22	112.358
C2	C7	H23	112.358	C2	C8	H24	109.766
C2	C8	H25	112.358	C2	C8	H26	112.358
C3	C1	C4	107.389	C3	C1	C5	107.389
C4	C1	C5	107.389	C6	C2	C7	107.389
C6	C2	C8	107.389	C7	C2	C8	107.389
H9	C3	H10	107.079	H9	C3	H11	107.079
H10	C3	H11	107.927	H12	C4	H13	107.079
H12	C4	H14	107.079	H13	C4	H14	107.927
H15	C5	H16	107.079	H15	C5	H17	107.079
H16	C5	H17	107.927	H18	C6	H19	107.079
H18	C6	H20	107.079	H19	C6	H20	107.927
H21	C7	H22	107.079	H21	C7	H23	107.079
H22	C7	H23	107.927	H24	C8	H25	107.079
H24	C8	H26	107.079	H25	C8	H26	107.927

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.196
2	C	-0.196
3	C	0.086
4	C	0.086
5	C	0.086
6	C	0.086
7	C	0.086
8	C	0.086
9	H	-0.010
10	H	-0.006
11	H	-0.006
12	H	-0.010
13	H	-0.006
14	H	-0.006
15	H	-0.010
16	H	-0.006
17	H	-0.006
18	H	-0.010
19	H	-0.006
20	H	-0.006
21	H	-0.010
22	H	-0.006
23	H	-0.006
24	H	-0.010
25	H	-0.006
26	H	-0.006

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	-56.248	0.000	0.000
y	0.000	-56.248	0.000
z	0.000	0.000	-56.057

Traceless
	x	y	z
x	-0.096	0.000	0.000
y	0.000	-0.096	0.000
z	0.000	0.000	0.191

Polar
3z²-r²	0.383
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	13.554	0.000	0.000
y	0.000	13.555	0.000
z	0.000	0.000	14.828

<r²> (average value of r²) Å²

<r²>	308.102
(<r²>)^1/2	17.553

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

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