CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G**

	hartrees
Energy at 0K	-449.122236
Energy at 298.15K	-449.133342
Nuclear repulsion energy	243.020356

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2950	2938	0.00
2	A₁	1271	1266	0.00
3	A₁	555	553	0.00
4	A₂	151	151	0.00
5	E	3011	2999	0.00
5	E	3011	2999	0.00
6	E	1431	1425	0.00
6	E	1431	1425	0.00
7	E	823	820	0.00
7	E	823	820	0.00
8	E	179	179	0.00
8	E	179	179	0.00
9	T₁	3012	3000	0.00
9	T₁	3012	3000	0.00
9	T₁	3012	3000	0.00
10	T₁	1427	1422	0.00
10	T₁	1427	1422	0.00
10	T₁	1427	1422	0.00
11	T₁	690	688	0.00
11	T₁	690	688	0.00
11	T₁	690	688	0.00
12	T₁	156	155	0.00
12	T₁	156	155	0.00
12	T₁	156	155	0.00
13	T₂	3015	3003	53.63
13	T₂	3015	3003	53.63
13	T₂	3015	3003	53.63
14	T₂	2947	2935	14.54
14	T₂	2947	2935	14.54
14	T₂	2947	2935	14.54
15	T₂	1444	1438	6.44
15	T₂	1444	1438	6.44
15	T₂	1444	1438	6.44
16	T₂	1262	1257	27.13
16	T₂	1262	1257	27.13
16	T₂	1262	1257	27.13
17	T₂	871	867	121.72
17	T₂	871	867	121.72
17	T₂	871	867	121.72
18	T₂	671	668	17.05
18	T₂	671	668	17.05
18	T₂	671	668	17.05
19	T₂	219	219	3.12
19	T₂	219	219	3.12
19	T₂	219	219	3.12

Unscaled Zero Point Vibrational Energy (zpe) 31477.5 cm^-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 31354.7 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 BLYP/6-311G**

A	B	C
0.10063	0.10063	0.10063

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

Geometric Data calculated at BLYP/6-311G**

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	0.494	1.750
H7	1.750	1.750	0.494
H8	0.494	1.750	1.750
H9	-1.750	-1.750	0.494
H10	-0.494	-1.750	1.750
H11	-1.750	-0.494	1.750
H12	-1.750	0.494	-1.750
H13	-1.750	1.750	-0.494
H14	-0.494	1.750	-1.750
H15	1.750	-1.750	-0.494
H16	0.494	-1.750	-1.750
H17	1.750	-0.494	-1.750

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9054	1.9054	1.9054	1.9054	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233	2.5233
C2	1.9054		3.1115	3.1115	3.1115	1.1007	1.1007	1.1007	4.0756	3.3293	3.3293	4.0756	3.3293	3.3293	3.3293	4.0756	3.3293
C3	1.9054	3.1115		3.1115	3.1115	3.3293	4.0756	3.3293	1.1007	1.1007	1.1007	3.3293	3.3293	4.0756	3.3293	3.3293	4.0756
C4	1.9054	3.1115	3.1115		3.1115	4.0756	3.3293	3.3293	3.3293	4.0756	3.3293	1.1007	1.1007	1.1007	4.0756	3.3293	3.3293
C5	1.9054	3.1115	3.1115	3.1115		3.3293	3.3293	4.0756	3.3293	3.3293	4.0756	3.3293	4.0756	3.3293	1.1007	1.1007	1.1007
H6	2.5233	1.1007	3.3293	4.0756	3.3293		1.7761	1.7761	4.3425	3.1729	3.6362	4.9490	4.3425	4.3425	3.1729	4.3425	3.6362
H7	2.5233	1.1007	4.0756	3.3293	3.3293	1.7761		1.7761	4.9490	4.3425	4.3425	4.3425	3.6362	3.1729	3.6362	4.3425	3.1729
H8	2.5233	1.1007	3.3293	3.3293	4.0756	1.7761	1.7761		4.3425	3.6362	3.1729	4.3425	3.1729	3.6362	4.3425	4.9490	4.3425
H9	2.5233	4.0756	1.1007	3.3293	3.3293	4.3425	4.9490	4.3425		1.7761	1.7761	3.1729	3.6362	4.3425	3.6362	3.1729	4.3425
H10	2.5233	3.3293	1.1007	4.0756	3.3293	3.1729	4.3425	3.6362	1.7761		1.7761	4.3425	4.3425	4.9490	3.1729	3.6362	4.3425
H11	2.5233	3.3293	1.1007	3.3293	4.0756	3.6362	4.3425	3.1729	1.7761	1.7761		3.6362	3.1729	4.3425	4.3425	4.3425	4.9490
H12	2.5233	4.0756	3.3293	1.1007	3.3293	4.9490	4.3425	4.3425	3.1729	4.3425	3.6362		1.7761	1.7761	4.3425	3.1729	3.6362
H13	2.5233	3.3293	3.3293	1.1007	4.0756	4.3425	3.6362	3.1729	3.6362	4.3425	3.1729	1.7761		1.7761	4.9490	4.3425	4.3425
H14	2.5233	3.3293	4.0756	1.1007	3.3293	4.3425	3.1729	3.6362	4.3425	4.9490	4.3425	1.7761	1.7761		4.3425	3.6362	3.1729
H15	2.5233	3.3293	3.3293	4.0756	1.1007	3.1729	3.6362	4.3425	3.6362	3.1729	4.3425	4.3425	4.9490	4.3425		1.7761	1.7761
H16	2.5233	4.0756	3.3293	3.3293	1.1007	4.3425	4.3425	4.9490	3.1729	3.6362	4.3425	3.1729	4.3425	3.6362	1.7761		1.7761
H17	2.5233	3.3293	4.0756	3.3293	1.1007	3.6362	3.1729	4.3425	4.3425	4.3425	4.9490	3.6362	4.3425	3.1729	1.7761	1.7761

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.316	Si1	C2	H7	111.316
Si1	C2	H8	111.316	Si1	C3	H9	111.316
Si1	C3	H10	111.316	Si1	C3	H11	111.316
Si1	C4	H12	111.316	Si1	C4	H13	111.316
Si1	C4	H14	111.316	Si1	C5	H15	111.316
Si1	C5	H16	111.316	Si1	C5	H17	111.316
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	107.565	H6	C2	H8	107.565
H7	C2	H8	107.565	H9	C3	H10	107.565
H9	C3	H11	107.565	H10	C3	H11	107.565
H12	C4	H13	107.565	H12	C4	H14	107.565
H13	C4	H14	107.565	H15	C5	H16	107.565
H15	C5	H17	107.565	H16	C5	H17	107.565

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)

Number	Element	Mulliken
1	Si	0.965
2	C	-0.583
3	C	-0.583
4	C	-0.583
5	C	-0.583
6	H	0.114
7	H	0.114
8	H	0.114
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114
17	H	0.114

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	-43.194	0.000	0.000
y	0.000	-43.194	0.000
z	0.000	0.000	-43.194

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	10.904	0.000	0.000
y	0.000	10.904	0.000
z	0.000	0.000	10.904

<r²> (average value of r²) Å²

<r²>	190.520
(<r²>)^1/2	13.803

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

using model chemistry: BLYP/6-311G**

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: BLYP/6-311G**

States and conformations

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