CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-449.129427
Energy at 298.15K	-449.140737
Nuclear repulsion energy	241.956403

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 B3LYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2929	0.00
2	A₁	1363	1311	0.00
3	A₁	554	533	0.00
4	A₂	151	145	0.00
5	E	3128	3010	0.00
5	E	3128	3010	0.00
6	E	1510	1453	0.00
6	E	1510	1453	0.00
7	E	898	864	0.00
7	E	898	864	0.00
8	E	178	171	0.00
8	E	178	171	0.00
9	T₁	3129	3010	0.00
9	T₁	3129	3010	0.00
9	T₁	3129	3010	0.00
10	T₁	1507	1450	0.00
10	T₁	1507	1450	0.00
10	T₁	1507	1450	0.00
11	T₁	767	738	0.00
11	T₁	767	738	0.00
11	T₁	767	738	0.00
12	T₁	152	146	0.00
12	T₁	152	146	0.00
12	T₁	152	146	0.00
13	T₂	3132	3013	51.57
13	T₂	3132	3013	51.57
13	T₂	3132	3013	51.57
14	T₂	3042	2926	16.93
14	T₂	3042	2926	16.93
14	T₂	3042	2926	16.93
15	T₂	1522	1464	10.98
15	T₂	1522	1464	10.98
15	T₂	1522	1464	10.98
16	T₂	1352	1300	36.79
16	T₂	1352	1300	36.79
16	T₂	1352	1300	36.79
17	T₂	949	913	141.80
17	T₂	949	913	141.80
17	T₂	949	913	141.80
18	T₂	694	668	12.63
18	T₂	694	668	12.63
18	T₂	694	668	12.63
19	T₂	219	211	2.88
19	T₂	219	211	2.88
19	T₂	219	211	2.88

Unscaled Zero Point Vibrational Energy (zpe) 32965.6 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 31712.9 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 B3LYP/6-31G

A	B	C
0.09945	0.09945	0.09945

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

Geometric Data calculated at B3LYP/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.109	1.109	1.109
C3	-1.109	-1.109	1.109
C4	-1.109	1.109	-1.109
C5	1.109	-1.109	-1.109
H6	1.752	0.498	1.752
H7	1.752	1.752	0.498
H8	0.498	1.752	1.752
H9	-1.752	-1.752	0.498
H10	-0.498	-1.752	1.752
H11	-1.752	-0.498	1.752
H12	-1.752	0.498	-1.752
H13	-1.752	1.752	-0.498
H14	-0.498	1.752	-1.752
H15	1.752	-1.752	-0.498
H16	0.498	-1.752	-1.752
H17	1.752	-0.498	-1.752

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9202	1.9202	1.9202	1.9202	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277	2.5277
C2	1.9202		3.1357	3.1357	3.1357	1.0962	1.0962	1.0962	4.0918	3.3437	3.3437	4.0918	3.3437	3.3437	3.3437	4.0918	3.3437
C3	1.9202	3.1357		3.1357	3.1357	3.3437	4.0918	3.3437	1.0962	1.0962	1.0962	3.3437	3.3437	4.0918	3.3437	3.3437	4.0918
C4	1.9202	3.1357	3.1357		3.1357	4.0918	3.3437	3.3437	3.3437	4.0918	3.3437	1.0962	1.0962	1.0962	4.0918	3.3437	3.3437
C5	1.9202	3.1357	3.1357	3.1357		3.3437	3.3437	4.0918	3.3437	3.3437	4.0918	3.3437	4.0918	3.3437	1.0962	1.0962	1.0962
H6	2.5277	1.0962	3.3437	4.0918	3.3437		1.7741	1.7741	4.3496	3.1822	3.6433	4.9563	4.3496	4.3496	3.1822	4.3496	3.6433
H7	2.5277	1.0962	4.0918	3.3437	3.3437	1.7741		1.7741	4.9563	4.3496	4.3496	4.3496	3.6433	3.1822	3.6433	4.3496	3.1822
H8	2.5277	1.0962	3.3437	3.3437	4.0918	1.7741	1.7741		4.3496	3.6433	3.1822	4.3496	3.1822	3.6433	4.3496	4.9563	4.3496
H9	2.5277	4.0918	1.0962	3.3437	3.3437	4.3496	4.9563	4.3496		1.7741	1.7741	3.1822	3.6433	4.3496	3.6433	3.1822	4.3496
H10	2.5277	3.3437	1.0962	4.0918	3.3437	3.1822	4.3496	3.6433	1.7741		1.7741	4.3496	4.3496	4.9563	3.1822	3.6433	4.3496
H11	2.5277	3.3437	1.0962	3.3437	4.0918	3.6433	4.3496	3.1822	1.7741	1.7741		3.6433	3.1822	4.3496	4.3496	4.3496	4.9563
H12	2.5277	4.0918	3.3437	1.0962	3.3437	4.9563	4.3496	4.3496	3.1822	4.3496	3.6433		1.7741	1.7741	4.3496	3.1822	3.6433
H13	2.5277	3.3437	3.3437	1.0962	4.0918	4.3496	3.6433	3.1822	3.6433	4.3496	3.1822	1.7741		1.7741	4.9563	4.3496	4.3496
H14	2.5277	3.3437	4.0918	1.0962	3.3437	4.3496	3.1822	3.6433	4.3496	4.9563	4.3496	1.7741	1.7741		4.3496	3.6433	3.1822
H15	2.5277	3.3437	3.3437	4.0918	1.0962	3.1822	3.6433	4.3496	3.6433	3.1822	4.3496	4.3496	4.9563	4.3496		1.7741	1.7741
H16	2.5277	4.0918	3.3437	3.3437	1.0962	4.3496	4.3496	4.9563	3.1822	3.6433	4.3496	3.1822	4.3496	3.6433	1.7741		1.7741
H17	2.5277	3.3437	4.0918	3.3437	1.0962	3.6433	3.1822	4.3496	4.3496	4.3496	4.9563	3.6433	4.3496	3.1822	1.7741	1.7741

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.876	Si1	C2	H7	110.876
Si1	C2	H8	110.876	Si1	C3	H9	110.876
Si1	C3	H10	110.876	Si1	C3	H11	110.876
Si1	C4	H12	110.876	Si1	C4	H13	110.876
Si1	C4	H14	110.876	Si1	C5	H15	110.876
Si1	C5	H16	110.876	Si1	C5	H17	110.876
C2	Si1	C3	109.471	C2	Si1	C4	109.471
C2	Si1	C5	109.471	C3	Si1	C4	109.471
C3	Si1	C5	109.471	C4	Si1	C5	109.471
H6	C2	H7	108.031	H6	C2	H8	108.031
H7	C2	H8	108.031	H9	C3	H10	108.031
H9	C3	H11	108.031	H10	C3	H11	108.031
H12	C4	H13	108.031	H12	C4	H14	108.031
H13	C4	H14	108.031	H15	C5	H16	108.031
H15	C5	H17	108.031	H16	C5	H17	108.031

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)

Number	Element	Mulliken
1	Si	0.984
2	C	-0.698
3	C	-0.698
4	C	-0.698
5	C	-0.698
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.151
11	H	0.151
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151
16	H	0.151
17	H	0.151

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	-42.089	0.000	0.000
y	0.000	-42.089	0.000
z	0.000	0.000	-42.089

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
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	9.452	0.000	0.000
y	0.000	9.452	0.000
z	0.000	0.000	9.452

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for Si(CH₃)₄ (tetramethylsilane)

using model chemistry: B3LYP/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 Si(CH3)4 (tetramethylsilane)

using model chemistry: B3LYP/6-31G

States and conformations

All results from a given calculation for Si(CH₃)₄ (tetramethylsilane)