CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-33.758346
Energy at 298.15K	-33.769462
Nuclear repulsion energy	99.656031

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3004	2912	0.00
2	A₁	1317	1277	0.00
3	A₁	569	551	0.00
4	A₂	145	140	0.00
5	E	3072	2978	0.00
5	E	3072	2978	0.00
6	E	1479	1433	0.00
6	E	1479	1433	0.00
7	E	834	808	0.00
7	E	834	808	0.00
8	E	178	173	0.00
8	E	178	173	0.00
9	T₁	3073	2979	0.00
9	T₁	3073	2979	0.00
9	T₁	3073	2979	0.00
10	T₁	1475	1430	0.00
10	T₁	1475	1430	0.00
10	T₁	1475	1430	0.00
11	T₁	692	671	0.00
11	T₁	692	671	0.00
11	T₁	692	671	0.00
12	T₁	152	147	0.00
12	T₁	152	147	0.00
12	T₁	152	147	0.00
13	T₂	3077	2982	75.67
13	T₂	3077	2982	75.67
13	T₂	3077	2982	75.67
14	T₂	3000	2908	18.54
14	T₂	3000	2908	18.54
14	T₂	3000	2908	18.54
15	T₂	1492	1447	8.41
15	T₂	1492	1447	8.41
15	T₂	1492	1447	8.41
16	T₂	1308	1268	35.80
16	T₂	1308	1268	35.80
16	T₂	1308	1268	35.80
17	T₂	887	860	122.82
17	T₂	887	860	122.82
17	T₂	887	860	122.82
18	T₂	687	666	15.57
18	T₂	687	666	15.57
18	T₂	687	666	15.57
19	T₂	220	213	3.76
19	T₂	220	213	3.76
19	T₂	220	213	3.76

Unscaled Zero Point Vibrational Energy (zpe) 32171.4 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 31186.9 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/CEP-121G*

A	B	C
0.10062	0.10062	0.10062

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.100	1.100	1.100
C3	-1.100	-1.100	1.100
C4	-1.100	1.100	-1.100
C5	1.100	-1.100	-1.100
H6	1.750	0.496	1.750
H7	1.750	1.750	0.496
H8	0.496	1.750	1.750
H9	-1.750	-1.750	0.496
H10	-0.496	-1.750	1.750
H11	-1.750	-0.496	1.750
H12	-1.750	0.496	-1.750
H13	-1.750	1.750	-0.496
H14	-0.496	1.750	-1.750
H15	1.750	-1.750	-0.496
H16	0.496	-1.750	-1.750
H17	1.750	-0.496	-1.750

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9055	1.9055	1.9055	1.9055	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236	2.5236
C2	1.9055		3.1116	3.1116	3.1116	1.0991	1.0991	1.0991	4.0751	3.3304	3.3304	4.0751	3.3304	3.3304	3.3304	4.0751	3.3304
C3	1.9055	3.1116		3.1116	3.1116	3.3304	4.0751	3.3304	1.0991	1.0991	1.0991	3.3304	3.3304	4.0751	3.3304	3.3304	4.0751
C4	1.9055	3.1116	3.1116		3.1116	4.0751	3.3304	3.3304	3.3304	4.0751	3.3304	1.0991	1.0991	1.0991	4.0751	3.3304	3.3304
C5	1.9055	3.1116	3.1116	3.1116		3.3304	3.3304	4.0751	3.3304	3.3304	4.0751	3.3304	4.0751	3.3304	1.0991	1.0991	1.0991
H6	2.5236	1.0991	3.3304	4.0751	3.3304		1.7722	1.7722	4.3427	3.1763	3.6373	4.9486	4.3427	4.3427	3.1763	4.3427	3.6373
H7	2.5236	1.0991	4.0751	3.3304	3.3304	1.7722		1.7722	4.9486	4.3427	4.3427	4.3427	3.6373	3.1763	3.6373	4.3427	3.1763
H8	2.5236	1.0991	3.3304	3.3304	4.0751	1.7722	1.7722		4.3427	3.6373	3.1763	4.3427	3.1763	3.6373	4.3427	4.9486	4.3427
H9	2.5236	4.0751	1.0991	3.3304	3.3304	4.3427	4.9486	4.3427		1.7722	1.7722	3.1763	3.6373	4.3427	3.6373	3.1763	4.3427
H10	2.5236	3.3304	1.0991	4.0751	3.3304	3.1763	4.3427	3.6373	1.7722		1.7722	4.3427	4.3427	4.9486	3.1763	3.6373	4.3427
H11	2.5236	3.3304	1.0991	3.3304	4.0751	3.6373	4.3427	3.1763	1.7722	1.7722		3.6373	3.1763	4.3427	4.3427	4.3427	4.9486
H12	2.5236	4.0751	3.3304	1.0991	3.3304	4.9486	4.3427	4.3427	3.1763	4.3427	3.6373		1.7722	1.7722	4.3427	3.1763	3.6373
H13	2.5236	3.3304	3.3304	1.0991	4.0751	4.3427	3.6373	3.1763	3.6373	4.3427	3.1763	1.7722		1.7722	4.9486	4.3427	4.3427
H14	2.5236	3.3304	4.0751	1.0991	3.3304	4.3427	3.1763	3.6373	4.3427	4.9486	4.3427	1.7722	1.7722		4.3427	3.6373	3.1763
H15	2.5236	3.3304	3.3304	4.0751	1.0991	3.1763	3.6373	4.3427	3.6373	3.1763	4.3427	4.3427	4.9486	4.3427		1.7722	1.7722
H16	2.5236	4.0751	3.3304	3.3304	1.0991	4.3427	4.3427	4.9486	3.1763	3.6373	4.3427	3.1763	4.3427	3.6373	1.7722		1.7722
H17	2.5236	3.3304	4.0751	3.3304	1.0991	3.6373	3.1763	4.3427	4.3427	4.3427	4.9486	3.6373	4.3427	3.1763	1.7722	1.7722

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.419	Si1	C2	H7	111.419
Si1	C2	H8	111.419	Si1	C3	H9	111.419
Si1	C3	H10	111.419	Si1	C3	H11	111.419
Si1	C4	H12	111.419	Si1	C4	H13	111.419
Si1	C4	H14	111.419	Si1	C5	H15	111.419
Si1	C5	H16	111.419	Si1	C5	H17	111.419
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	107.455	H6	C2	H8	107.455
H7	C2	H8	107.455	H9	C3	H10	107.455
H9	C3	H11	107.455	H10	C3	H11	107.455
H12	C4	H13	107.455	H12	C4	H14	107.455
H13	C4	H14	107.455	H15	C5	H16	107.455
H15	C5	H17	107.455	H16	C5	H17	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	Si	0.453
2	C	-0.619
3	C	-0.619
4	C	-0.619
5	C	-0.619
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.169

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	-41.657	0.000	0.000
y	0.000	-41.657	0.000
z	0.000	0.000	-41.657

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	10.757	0.000	0.000
y	0.000	10.757	0.000
z	0.000	0.000	10.757

<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/CEP-121G*

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/CEP-121G*

States and conformations

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