CCCBDB calculation results Page

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

Energy calculated at wB97X-D/3-21G*

	hartrees
Energy at 0K	-446.842336
Energy at 298.15K	-446.854033
HF Energy	-446.842336
Nuclear repulsion energy	245.259831

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 wB97X-D/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3045	2886	0.00
2	A₁	1379	1307	0.00
3	A₁	604	573	0.00
4	A₂	190	180	0.00
5	E	3123	2960	0.00
5	E	3123	2960	0.00
6	E	1533	1453	0.00
6	E	1533	1453	0.00
7	E	884	838	0.00
7	E	884	838	0.00
8	E	189	179	0.00
8	E	189	179	0.00
9	T₁	3123	2960	0.00
9	T₁	3123	2960	0.00
9	T₁	3123	2960	0.00
10	T₁	1529	1450	0.00
10	T₁	1529	1450	0.00
10	T₁	1529	1450	0.00
11	T₁	738	699	0.00
11	T₁	738	699	0.00
11	T₁	738	699	0.00
12	T₁	198	187	0.00
12	T₁	198	187	0.00
12	T₁	198	187	0.00
13	T₂	3126	2963	32.31
13	T₂	3126	2963	32.31
13	T₂	3126	2963	32.31
14	T₂	3044	2885	5.55
14	T₂	3044	2885	5.55
14	T₂	3044	2885	5.55
15	T₂	1548	1467	13.39
15	T₂	1548	1467	13.39
15	T₂	1548	1467	13.39
16	T₂	1374	1302	74.91
16	T₂	1374	1302	74.91
16	T₂	1374	1302	74.91
17	T₂	950	900	170.72
17	T₂	950	900	170.72
17	T₂	950	900	170.72
18	T₂	730	692	9.90
18	T₂	730	692	9.90
18	T₂	730	692	9.90
19	T₂	227	215	2.19
19	T₂	227	215	2.19
19	T₂	227	215	2.19

Unscaled Zero Point Vibrational Energy (zpe) 33216.9 cm^-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 31483.0 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 wB97X-D/3-21G*

A	B	C
0.10273	0.10273	0.10273

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

Geometric Data calculated at wB97X-D/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.087	1.087	1.087
C3	-1.087	-1.087	1.087
C4	-1.087	1.087	-1.087
C5	1.087	-1.087	-1.087
H6	1.735	0.482	1.735
H7	1.735	1.735	0.482
H8	0.482	1.735	1.735
H9	-1.735	-1.735	0.482
H10	-0.482	-1.735	1.735
H11	-1.735	-0.482	1.735
H12	-1.735	0.482	-1.735
H13	-1.735	1.735	-0.482
H14	-0.482	1.735	-1.735
H15	1.735	-1.735	-0.482
H16	0.482	-1.735	-1.735
H17	1.735	-0.482	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8830	1.8830	1.8830	1.8830	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999	2.4999
C2	1.8830		3.0750	3.0750	3.0750	1.0977	1.0977	1.0977	4.0362	3.2928	3.2928	4.0362	3.2928	3.2928	3.2928	4.0362	3.2928
C3	1.8830	3.0750		3.0750	3.0750	3.2928	4.0362	3.2928	1.0977	1.0977	1.0977	3.2928	3.2928	4.0362	3.2928	3.2928	4.0362
C4	1.8830	3.0750	3.0750		3.0750	4.0362	3.2928	3.2928	3.2928	4.0362	3.2928	1.0977	1.0977	1.0977	4.0362	3.2928	3.2928
C5	1.8830	3.0750	3.0750	3.0750		3.2928	3.2928	4.0362	3.2928	3.2928	4.0362	3.2928	4.0362	3.2928	1.0977	1.0977	1.0977
H6	2.4999	1.0977	3.2928	4.0362	3.2928		1.7719	1.7719	4.3030	3.1341	3.6004	4.9061	4.3030	4.3030	3.1341	4.3030	3.6004
H7	2.4999	1.0977	4.0362	3.2928	3.2928	1.7719		1.7719	4.9061	4.3030	4.3030	4.3030	3.6004	3.1341	3.6004	4.3030	3.1341
H8	2.4999	1.0977	3.2928	3.2928	4.0362	1.7719	1.7719		4.3030	3.6004	3.1341	4.3030	3.1341	3.6004	4.3030	4.9061	4.3030
H9	2.4999	4.0362	1.0977	3.2928	3.2928	4.3030	4.9061	4.3030		1.7719	1.7719	3.1341	3.6004	4.3030	3.6004	3.1341	4.3030
H10	2.4999	3.2928	1.0977	4.0362	3.2928	3.1341	4.3030	3.6004	1.7719		1.7719	4.3030	4.3030	4.9061	3.1341	3.6004	4.3030
H11	2.4999	3.2928	1.0977	3.2928	4.0362	3.6004	4.3030	3.1341	1.7719	1.7719		3.6004	3.1341	4.3030	4.3030	4.3030	4.9061
H12	2.4999	4.0362	3.2928	1.0977	3.2928	4.9061	4.3030	4.3030	3.1341	4.3030	3.6004		1.7719	1.7719	4.3030	3.1341	3.6004
H13	2.4999	3.2928	3.2928	1.0977	4.0362	4.3030	3.6004	3.1341	3.6004	4.3030	3.1341	1.7719		1.7719	4.9061	4.3030	4.3030
H14	2.4999	3.2928	4.0362	1.0977	3.2928	4.3030	3.1341	3.6004	4.3030	4.9061	4.3030	1.7719	1.7719		4.3030	3.6004	3.1341
H15	2.4999	3.2928	3.2928	4.0362	1.0977	3.1341	3.6004	4.3030	3.6004	3.1341	4.3030	4.3030	4.9061	4.3030		1.7719	1.7719
H16	2.4999	4.0362	3.2928	3.2928	1.0977	4.3030	4.3030	4.9061	3.1341	3.6004	4.3030	3.1341	4.3030	3.6004	1.7719		1.7719
H17	2.4999	3.2928	4.0362	3.2928	1.0977	3.6004	3.1341	4.3030	4.3030	4.3030	4.9061	3.6004	4.3030	3.1341	1.7719	1.7719

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.255	Si1	C2	H7	111.255
Si1	C2	H8	111.255	Si1	C3	H9	111.255
Si1	C3	H10	111.255	Si1	C3	H11	111.255
Si1	C4	H12	111.255	Si1	C4	H13	111.255
Si1	C4	H14	111.255	Si1	C5	H15	111.255
Si1	C5	H16	111.255	Si1	C5	H17	111.255
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	107.630	H6	C2	H8	107.630
H7	C2	H8	107.630	H9	C3	H10	107.630
H9	C3	H11	107.630	H10	C3	H11	107.630
H12	C4	H13	107.630	H12	C4	H14	107.630
H13	C4	H14	107.630	H15	C5	H16	107.630
H15	C5	H17	107.630	H16	C5	H17	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)

Number	Element	Mulliken
1	Si	1.276
2	C	-0.929
3	C	-0.929
4	C	-0.929
5	C	-0.929
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.203
15	H	0.203
16	H	0.203
17	H	0.203

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	-41.295	0.000	0.000
y	0.000	-41.295	0.000
z	0.000	0.000	-41.295

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	8.663	0.000	0.000
y	0.000	8.663	0.000
z	0.000	0.000	8.663

<r²> (average value of r²) Å²

<r²>	186.042
(<r²>)^1/2	13.640

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

using model chemistry: wB97X-D/3-21G*

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: wB97X-D/3-21G*

States and conformations

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