CCCBDB calculation results Page

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

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-311.359816
Energy at 298.15K
HF Energy	-311.214714
Nuclear repulsion energy	430.746306

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_1g	3528	3528	0.00
2	A_1g	3361	3361	0.00
3	A_1g	1728	1728	0.00
4	A_1g	1625	1625	0.00
5	A_1g	1455	1455	0.00
6	A_1g	995	995	0.00
7	A_1g	684	684	0.00
8	A_1g	387	387	0.00
9	A_1u	3541	3541	0.00
10	A_1u	1729	1729	0.00
11	A_1u	1068	1068	0.00
12	A_1u	274	274	0.00
13	A_1u	70i	70i	0.00
14	A_2g	3535	3535	0.00
15	A_2g	1708	1708	0.00
16	A_2g	1059	1059	0.00
17	A_2g	173	173	0.00
18	A_2u	3526	3526	16.96
19	A_2u	3356	3356	3.76
20	A_2u	1725	1725	9.70
21	A_2u	1607	1607	2.50
22	A_2u	1335	1335	50.91
23	A_2u	876	876	1.36
24	A_2u	492	492	0.03
25	E_g	3542	3542	0.00
25	E_g	3542	3542	0.00
26	E_g	3523	3523	0.00
26	E_g	3523	3523	0.00
27	E_g	3357	3357	0.00
27	E_g	3357	3357	0.00
28	E_g	1736	1736	0.00
28	E_g	1736	1736	0.00
29	E_g	1712	1712	0.00
29	E_g	1712	1712	0.00
30	E_g	1591	1591	0.00
30	E_g	1591	1591	0.00
31	E_g	1416	1416	0.00
31	E_g	1416	1416	0.00
32	E_g	1168	1168	0.00
32	E_g	1168	1168	0.00
33	E_g	1029	1029	0.00
33	E_g	1029	1029	0.00
34	E_g	493	493	0.00
34	E_g	493	493	0.00
35	E_g	385	385	0.00
35	E_g	385	385	0.00
36	E_g	230	230	0.00
36	E_g	230	230	0.00
37	E_u	3539	3539	8.26
37	E_u	3539	3539	8.26
38	E_u	3525	3525	0.38
38	E_u	3525	3525	0.38
39	E_u	3360	3360	6.20
39	E_u	3360	3360	6.20
40	E_u	1724	1724	3.07
40	E_u	1724	1724	3.07
41	E_u	1711	1711	0.57
41	E_u	1711	1711	0.57
42	E_u	1596	1596	0.12
42	E_u	1596	1596	0.12
43	E_u	1346	1346	14.26
43	E_u	1346	1346	14.26
44	E_u	1126	1126	0.27
44	E_u	1126	1126	0.27
45	E_u	1039	1039	2.48
45	E_u	1039	1039	2.48
46	E_u	395	395	0.18
46	E_u	395	395	0.18
47	E_u	305	305	0.00
47	E_u	305	305	0.00
48	E_u	233	233	0.03
48	E_u	233	233	0.03

Unscaled Zero Point Vibrational Energy (zpe) 59929.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 59929.3 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/STO-3G

A	B	C
0.07499	0.05354	0.05354

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.803
C2	0.000	0.000	-0.803
C3	0.000	1.461	1.376
C4	-1.265	-0.731	1.376
C5	1.265	-0.731	1.376
C6	0.000	-1.461	-1.376
C7	-1.265	0.731	-1.376
C8	1.265	0.731	-1.376
H9	0.000	1.422	2.475
H10	-0.892	2.018	1.058
H11	0.892	2.018	1.058
H12	-1.232	-0.711	2.475
H13	-1.301	-1.781	1.058
H14	-2.193	-0.236	1.058
H15	1.232	-0.711	2.475
H16	2.193	-0.236	1.058
H17	1.301	-1.781	1.058
H18	0.000	-1.422	-2.475
H19	-0.892	-2.018	-1.058
H20	0.892	-2.018	-1.058
H21	-1.232	0.711	-2.475
H22	-1.301	1.781	-1.058
H23	-2.193	0.236	-1.058
H24	1.232	0.711	-2.475
H25	2.193	0.236	-1.058
H26	1.301	1.781	-1.058

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		1.6066	1.5694	1.5694	1.5694	2.6240	2.6240	2.6240	2.1951	2.2208	2.2208	2.1951	2.2208	2.2208	2.1951	2.2208	2.2208	3.5738	2.8866	2.8866	3.5738	2.8866	2.8866	3.5738	2.8866	2.8866
C2	1.6066		2.6240	2.6240	2.6240	1.5694	1.5694	1.5694	3.5738	2.8866	2.8866	3.5738	2.8866	2.8866	3.5738	2.8866	2.8866	2.1951	2.2208	2.2208	2.1951	2.2208	2.2208	2.1951	2.2208	2.2208
C3	1.5694	2.6240		2.5306	2.5306	4.0144	3.1163	3.1163	1.0998	1.0984	1.0984	2.7281	3.5082	2.7917	2.7281	2.7917	3.5082	4.8113	4.3388	4.3388	4.1128	2.7791	3.4983	4.1128	3.4983	2.7791
C4	1.5694	2.6240	2.5306		2.5306	3.1163	3.1163	4.0144	2.7281	2.7917	3.5082	1.0998	1.0984	1.0984	2.7281	3.5082	2.7917	4.1128	2.7791	3.4983	4.1128	3.4983	2.7791	4.8113	4.3388	4.3388
C5	1.5694	2.6240	2.5306	2.5306		3.1163	4.0144	3.1163	2.7281	3.5082	2.7917	2.7281	2.7917	3.5082	1.0998	1.0984	1.0984	4.1128	3.4983	2.7791	4.8113	4.3388	4.3388	4.1128	2.7791	3.4983
C6	2.6240	1.5694	4.0144	3.1163	3.1163		2.5306	2.5306	4.8113	4.3388	4.3388	4.1128	2.7791	3.4983	4.1128	3.4983	2.7791	1.0998	1.0984	1.0984	2.7281	3.5082	2.7917	2.7281	2.7917	3.5082
C7	2.6240	1.5694	3.1163	3.1163	4.0144	2.5306		2.5306	4.1128	2.7791	3.4983	4.1128	3.4983	2.7791	4.8113	4.3388	4.3388	2.7281	2.7917	3.5082	1.0998	1.0984	1.0984	2.7281	3.5082	2.7917
C8	2.6240	1.5694	3.1163	4.0144	3.1163	2.5306	2.5306		4.1128	3.4983	2.7791	4.8113	4.3388	4.3388	4.1128	2.7791	3.4983	2.7281	3.5082	2.7917	2.7281	2.7917	3.5082	1.0998	1.0984	1.0984
H9	2.1951	3.5738	1.0998	2.7281	2.7281	4.8113	4.1128	4.1128		1.7772	1.7772	2.4631	3.7368	3.0935	2.4631	3.0935	3.7368	5.7096	5.0115	5.0115	5.1510	3.7829	4.3248	5.1510	4.3248	3.7829
H10	2.2208	2.8866	1.0984	2.7917	3.5082	4.3388	2.7791	3.4983	1.7772		1.7839	3.0935	3.8210	2.6029	3.7368	3.8210	4.3867	5.0115	4.5568	4.8936	3.7829	2.1688	3.0573	4.3248	4.1439	3.0573
H11	2.2208	2.8866	1.0984	3.5082	2.7917	4.3388	3.4983	2.7791	1.7772	1.7839		3.7368	4.3867	3.8210	3.0935	2.6029	3.8210	5.0115	4.8936	4.5568	4.3248	3.0573	4.1439	3.7829	3.0573	2.1688
H12	2.1951	3.5738	2.7281	1.0998	2.7281	4.1128	4.1128	4.8113	2.4631	3.0935	3.7368		1.7772	1.7772	2.4631	3.7368	3.0935	5.1510	3.7829	4.3248	5.1510	4.3248	3.7829	5.7096	5.0115	5.0115
H13	2.2208	2.8866	3.5082	1.0984	2.7917	2.7791	3.4983	4.3388	3.7368	3.8210	4.3867	1.7772		1.7839	3.0935	3.8210	2.6029	3.7829	2.1688	3.0573	4.3248	4.1439	3.0573	5.0115	4.5568	4.8936
H14	2.2208	2.8866	2.7917	1.0984	3.5082	3.4983	2.7791	4.3388	3.0935	2.6029	3.8210	1.7772	1.7839		3.7368	4.3867	3.8210	4.3248	3.0573	4.1439	3.7829	3.0573	2.1688	5.0115	4.8936	4.5568
H15	2.1951	3.5738	2.7281	2.7281	1.0998	4.1128	4.8113	4.1128	2.4631	3.7368	3.0935	2.4631	3.0935	3.7368		1.7772	1.7772	5.1510	4.3248	3.7829	5.7096	5.0115	5.0115	5.1510	3.7829	4.3248
H16	2.2208	2.8866	2.7917	3.5082	1.0984	3.4983	4.3388	2.7791	3.0935	3.8210	2.6029	3.7368	3.8210	4.3867	1.7772		1.7839	4.3248	4.1439	3.0573	5.0115	4.5568	4.8936	3.7829	2.1688	3.0573
H17	2.2208	2.8866	3.5082	2.7917	1.0984	2.7791	4.3388	3.4983	3.7368	4.3867	3.8210	3.0935	2.6029	3.8210	1.7772	1.7839		3.7829	3.0573	2.1688	5.0115	4.8936	4.5568	4.3248	3.0573	4.1439
H18	3.5738	2.1951	4.8113	4.1128	4.1128	1.0998	2.7281	2.7281	5.7096	5.0115	5.0115	5.1510	3.7829	4.3248	5.1510	4.3248	3.7829		1.7772	1.7772	2.4631	3.7368	3.0935	2.4631	3.0935	3.7368
H19	2.8866	2.2208	4.3388	2.7791	3.4983	1.0984	2.7917	3.5082	5.0115	4.5568	4.8936	3.7829	2.1688	3.0573	4.3248	4.1439	3.0573	1.7772		1.7839	3.0935	3.8210	2.6029	3.7368	3.8210	4.3867
H20	2.8866	2.2208	4.3388	3.4983	2.7791	1.0984	3.5082	2.7917	5.0115	4.8936	4.5568	4.3248	3.0573	4.1439	3.7829	3.0573	2.1688	1.7772	1.7839		3.7368	4.3867	3.8210	3.0935	2.6029	3.8210
H21	3.5738	2.1951	4.1128	4.1128	4.8113	2.7281	1.0998	2.7281	5.1510	3.7829	4.3248	5.1510	4.3248	3.7829	5.7096	5.0115	5.0115	2.4631	3.0935	3.7368		1.7772	1.7772	2.4631	3.7368	3.0935
H22	2.8866	2.2208	2.7791	3.4983	4.3388	3.5082	1.0984	2.7917	3.7829	2.1688	3.0573	4.3248	4.1439	3.0573	5.0115	4.5568	4.8936	3.7368	3.8210	4.3867	1.7772		1.7839	3.0935	3.8210	2.6029
H23	2.8866	2.2208	3.4983	2.7791	4.3388	2.7917	1.0984	3.5082	4.3248	3.0573	4.1439	3.7829	3.0573	2.1688	5.0115	4.8936	4.5568	3.0935	2.6029	3.8210	1.7772	1.7839		3.7368	4.3867	3.8210
H24	3.5738	2.1951	4.1128	4.8113	4.1128	2.7281	2.7281	1.0998	5.1510	4.3248	3.7829	5.7096	5.0115	5.0115	5.1510	3.7829	4.3248	2.4631	3.7368	3.0935	2.4631	3.0935	3.7368		1.7772	1.7772
H25	2.8866	2.2208	3.4983	4.3388	2.7791	2.7917	3.5082	1.0984	4.3248	4.1439	3.0573	5.0115	4.5568	4.8936	3.7829	2.1688	3.0573	3.0935	3.8210	2.6029	3.7368	3.8210	4.3867	1.7772		1.7839
H26	2.8866	2.2208	2.7791	4.3388	3.4983	3.5082	2.7917	1.0984	3.7829	3.0573	2.1688	5.0115	4.8936	4.5568	4.3248	3.0573	4.1439	3.7368	4.3867	3.8210	3.0935	2.6029	3.8210	1.7772	1.7839

picture of tetramethylbutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C6	111.415	C1	C2	C7	111.415
C1	C2	C8	111.415	C1	C3	H9	109.382
C1	C3	H10	111.475	C1	C3	H11	111.475
C1	C4	H12	109.382	C1	C4	H13	111.475
C1	C4	H14	111.475	C1	C5	H15	109.382
C1	C5	H16	111.475	C1	C5	H17	111.475
C2	C1	C3	111.415	C2	C1	C4	111.415
C2	C1	C5	111.415	C2	C6	H18	109.382
C2	C6	H19	111.475	C2	C6	H20	111.475
C2	C7	H21	109.382	C2	C7	H22	111.475
C2	C7	H23	111.475	C2	C8	H24	109.382
C2	C8	H25	111.475	C2	C8	H26	111.475
C3	C1	C4	107.460	C3	C1	C5	107.460
C4	C1	C5	107.460	C6	C2	C7	107.460
C6	C2	C8	107.460	C7	C2	C8	107.460
H9	C3	H10	107.897	H9	C3	H11	107.897
H10	C3	H11	108.585	H12	C4	H13	107.897
H12	C4	H14	107.897	H13	C4	H14	108.585
H15	C5	H16	107.897	H15	C5	H17	107.897
H16	C5	H17	108.585	H18	C6	H19	107.897
H18	C6	H20	107.897	H19	C6	H20	108.585
H21	C7	H22	107.897	H21	C7	H23	107.897
H22	C7	H23	108.585	H24	C8	H25	107.897
H24	C8	H26	107.897	H25	C8	H26	108.585

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.041
2	C	0.041
3	C	-0.202
4	C	-0.202
5	C	-0.202
6	C	-0.202
7	C	-0.202
8	C	-0.202
9	H	0.062
10	H	0.063
11	H	0.063
12	H	0.062
13	H	0.063
14	H	0.063
15	H	0.062
16	H	0.063
17	H	0.063
18	H	0.062
19	H	0.063
20	H	0.063
21	H	0.062
22	H	0.063
23	H	0.063
24	H	0.062
25	H	0.063
26	H	0.063

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	-51.735	0.000	0.000
y	0.000	-51.735	0.000
z	0.000	0.000	-51.367

Traceless
	x	y	z
x	-0.184	0.000	0.000
y	0.000	-0.184	0.000
z	0.000	0.000	0.368

Polar
3z²-r²	0.735
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	6.325	0.000	0.000
y	0.000	6.325	0.000
z	0.000	0.000	6.886

<r²> (average value of r²) Å²

<r²>	305.762
(<r²>)^1/2	17.486

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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

using model chemistry: B2PLYP/STO-3G

States and conformations

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