CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-33.679216
Energy at 298.15K	-33.690358
Nuclear repulsion energy	98.943445

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-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3022	2926	0.00
2	A₁	1342	1299	0.00
3	A₁	559	541	0.00
4	A₂	124	120	0.00
5	E	3110	3012	0.00
5	E	3110	3012	0.00
6	E	1483	1436	0.00
6	E	1483	1436	0.00
7	E	884	857	0.00
7	E	884	857	0.00
8	E	181	175	0.00
8	E	181	175	0.00
9	T₁	3110	3012	0.00
9	T₁	3110	3012	0.00
9	T₁	3110	3012	0.00
10	T₁	1477	1430	0.00
10	T₁	1477	1430	0.00
10	T₁	1477	1430	0.00
11	T₁	745	722	0.00
11	T₁	745	722	0.00
11	T₁	745	722	0.00
12	T₁	138	134	0.00
12	T₁	138	134	0.00
12	T₁	138	134	0.00
13	T₂	3115	3017	105.83
13	T₂	3115	3017	105.83
13	T₂	3115	3017	105.83
14	T₂	3017	2922	32.49
14	T₂	3017	2922	32.49
14	T₂	3017	2922	32.49
15	T₂	1492	1445	17.94
15	T₂	1492	1445	17.94
15	T₂	1492	1445	17.94
16	T₂	1330	1288	53.97
16	T₂	1330	1288	53.97
16	T₂	1330	1288	53.97
17	T₂	934	904	137.48
17	T₂	934	904	137.48
17	T₂	934	904	137.48
18	T₂	691	670	13.57
18	T₂	691	670	13.57
18	T₂	691	670	13.57
19	T₂	219	212	3.68
19	T₂	219	212	3.68
19	T₂	219	212	3.68

Unscaled Zero Point Vibrational Energy (zpe) 32584.4 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 31554.7 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 B3LYP/CEP-31G

A	B	C
0.09901	0.09901	0.09901

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.110	1.110	1.110
C3	-1.110	-1.110	1.110
C4	-1.110	1.110	-1.110
C5	1.110	-1.110	-1.110
H6	1.761	0.498	1.761
H7	1.761	1.761	0.498
H8	0.498	1.761	1.761
H9	-1.761	-1.761	0.498
H10	-0.498	-1.761	1.761
H11	-1.761	-0.498	1.761
H12	-1.761	0.498	-1.761
H13	-1.761	1.761	-0.498
H14	-0.498	1.761	-1.761
H15	1.761	-1.761	-0.498
H16	0.498	-1.761	-1.761
H17	1.761	-0.498	-1.761

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9225	1.9225	1.9225	1.9225	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391	2.5391
C2	1.9225		3.1395	3.1395	3.1395	1.1051	1.1051	1.1051	4.1055	3.3539	3.3539	4.1055	3.3539	3.3539	3.3539	4.1055	3.3539
C3	1.9225	3.1395		3.1395	3.1395	3.3539	4.1055	3.3539	1.1051	1.1051	1.1051	3.3539	3.3539	4.1055	3.3539	3.3539	4.1055
C4	1.9225	3.1395	3.1395		3.1395	4.1055	3.3539	3.3539	3.3539	4.1055	3.3539	1.1051	1.1051	1.1051	4.1055	3.3539	3.3539
C5	1.9225	3.1395	3.1395	3.1395		3.3539	3.3539	4.1055	3.3539	3.3539	4.1055	3.3539	4.1055	3.3539	1.1051	1.1051	1.1051
H6	2.5391	1.1051	3.3539	4.1055	3.3539		1.7858	1.7858	4.3696	3.1939	3.6592	4.9796	4.3696	4.3696	3.1939	4.3696	3.6592
H7	2.5391	1.1051	4.1055	3.3539	3.3539	1.7858		1.7858	4.9796	4.3696	4.3696	4.3696	3.6592	3.1939	3.6592	4.3696	3.1939
H8	2.5391	1.1051	3.3539	3.3539	4.1055	1.7858	1.7858		4.3696	3.6592	3.1939	4.3696	3.1939	3.6592	4.3696	4.9796	4.3696
H9	2.5391	4.1055	1.1051	3.3539	3.3539	4.3696	4.9796	4.3696		1.7858	1.7858	3.1939	3.6592	4.3696	3.6592	3.1939	4.3696
H10	2.5391	3.3539	1.1051	4.1055	3.3539	3.1939	4.3696	3.6592	1.7858		1.7858	4.3696	4.3696	4.9796	3.1939	3.6592	4.3696
H11	2.5391	3.3539	1.1051	3.3539	4.1055	3.6592	4.3696	3.1939	1.7858	1.7858		3.6592	3.1939	4.3696	4.3696	4.3696	4.9796
H12	2.5391	4.1055	3.3539	1.1051	3.3539	4.9796	4.3696	4.3696	3.1939	4.3696	3.6592		1.7858	1.7858	4.3696	3.1939	3.6592
H13	2.5391	3.3539	3.3539	1.1051	4.1055	4.3696	3.6592	3.1939	3.6592	4.3696	3.1939	1.7858		1.7858	4.9796	4.3696	4.3696
H14	2.5391	3.3539	4.1055	1.1051	3.3539	4.3696	3.1939	3.6592	4.3696	4.9796	4.3696	1.7858	1.7858		4.3696	3.6592	3.1939
H15	2.5391	3.3539	3.3539	4.1055	1.1051	3.1939	3.6592	4.3696	3.6592	3.1939	4.3696	4.3696	4.9796	4.3696		1.7858	1.7858
H16	2.5391	4.1055	3.3539	3.3539	1.1051	4.3696	4.3696	4.9796	3.1939	3.6592	4.3696	3.1939	4.3696	3.6592	1.7858		1.7858
H17	2.5391	3.3539	4.1055	3.3539	1.1051	3.6592	3.1939	4.3696	4.3696	4.3696	4.9796	3.6592	4.3696	3.1939	1.7858	1.7858

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.099	Si1	C2	H7	111.099
Si1	C2	H8	111.099	Si1	C3	H9	111.099
Si1	C3	H10	111.099	Si1	C3	H11	111.099
Si1	C4	H12	111.099	Si1	C4	H13	111.099
Si1	C4	H14	111.099	Si1	C5	H15	111.099
Si1	C5	H16	111.099	Si1	C5	H17	111.099
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	107.796	H6	C2	H8	107.796
H7	C2	H8	107.796	H9	C3	H10	107.796
H9	C3	H11	107.796	H10	C3	H11	107.796
H12	C4	H13	107.796	H12	C4	H14	107.796
H13	C4	H14	107.796	H15	C5	H16	107.796
H15	C5	H17	107.796	H16	C5	H17	107.796

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.209
2	C	-0.583
3	C	-0.583
4	C	-0.583
5	C	-0.583
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177
15	H	0.177
16	H	0.177
17	H	0.177

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	-41.341	0.000	0.000
y	0.000	-41.341	0.000
z	0.000	0.000	-41.341

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	9.528	0.000	0.000
y	0.000	9.528	0.000
z	0.000	0.000	9.528

<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-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/CEP-31G

States and conformations

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