CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-448.784498
Energy at 298.15K	-448.795479
Nuclear repulsion energy	242.810716

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2971	2954	0.00
2	A₁	1217	1210	0.00
3	A₁	562	559	0.00
4	A₂	157	156	0.00
5	E	3060	3042	0.00
5	E	3060	3042	0.00
6	E	1381	1373	0.00
6	E	1381	1373	0.00
7	E	799	794	0.00
7	E	799	794	0.00
8	E	176	175	0.00
8	E	176	175	0.00
9	T₁	3060	3043	0.00
9	T₁	3060	3043	0.00
9	T₁	3060	3043	0.00
10	T₁	1378	1370	0.00
10	T₁	1378	1370	0.00
10	T₁	1378	1370	0.00
11	T₁	664	660	0.00
11	T₁	664	660	0.00
11	T₁	664	660	0.00
12	T₁	158	157	0.00
12	T₁	158	157	0.00
12	T₁	158	157	0.00
13	T₂	3062	3045	28.61
13	T₂	3062	3045	28.61
13	T₂	3062	3045	28.61
14	T₂	2968	2951	12.60
14	T₂	2968	2951	12.60
14	T₂	2968	2951	12.60
15	T₂	1395	1387	3.90
15	T₂	1395	1387	3.90
15	T₂	1395	1387	3.90
16	T₂	1210	1203	20.96
16	T₂	1210	1203	20.96
16	T₂	1210	1203	20.96
17	T₂	844	840	126.38
17	T₂	844	840	126.38
17	T₂	844	840	126.38
18	T₂	678	674	10.13
18	T₂	678	674	10.13
18	T₂	678	674	10.13
19	T₂	212	210	1.75
19	T₂	212	210	1.75
19	T₂	212	210	1.75

Unscaled Zero Point Vibrational Energy (zpe) 31311.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 31129.9 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 PBEPBE/cc-pVDZ

A	B	C
0.10072	0.10072	0.10072

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.099	1.099	1.099
C3	-1.099	-1.099	1.099
C4	-1.099	1.099	-1.099
C5	1.099	-1.099	-1.099
H6	1.753	0.484	1.753
H7	1.753	1.753	0.484
H8	0.484	1.753	1.753
H9	-1.753	-1.753	0.484
H10	-0.484	-1.753	1.753
H11	-1.753	-0.484	1.753
H12	-1.753	0.484	-1.753
H13	-1.753	1.753	-0.484
H14	-0.484	1.753	-1.753
H15	1.753	-1.753	-0.484
H16	0.484	-1.753	-1.753
H17	1.753	-0.484	-1.753

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9036	1.9036	1.9036	1.9036	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254
C2	1.9036		3.1085	3.1085	3.1085	1.1099	1.1099	1.1099	4.0793	3.3266	3.3266	4.0793	3.3266	3.3266	3.3266	4.0793	3.3266
C3	1.9036	3.1085		3.1085	3.1085	3.3266	4.0793	3.3266	1.1099	1.1099	1.1099	3.3266	3.3266	4.0793	3.3266	3.3266	4.0793
C4	1.9036	3.1085	3.1085		3.1085	4.0793	3.3266	3.3266	3.3266	4.0793	3.3266	1.1099	1.1099	1.1099	4.0793	3.3266	3.3266
C5	1.9036	3.1085	3.1085	3.1085		3.3266	3.3266	4.0793	3.3266	3.3266	4.0793	3.3266	4.0793	3.3266	1.1099	1.1099	1.1099
H6	2.5254	1.1099	3.3266	4.0793	3.3266		1.7933	1.7933	4.3472	3.1636	3.6365	4.9569	4.3472	4.3472	3.1636	4.3472	3.6365
H7	2.5254	1.1099	4.0793	3.3266	3.3266	1.7933		1.7933	4.9569	4.3472	4.3472	4.3472	3.6365	3.1636	3.6365	4.3472	3.1636
H8	2.5254	1.1099	3.3266	3.3266	4.0793	1.7933	1.7933		4.3472	3.6365	3.1636	4.3472	3.1636	3.6365	4.3472	4.9569	4.3472
H9	2.5254	4.0793	1.1099	3.3266	3.3266	4.3472	4.9569	4.3472		1.7933	1.7933	3.1636	3.6365	4.3472	3.6365	3.1636	4.3472
H10	2.5254	3.3266	1.1099	4.0793	3.3266	3.1636	4.3472	3.6365	1.7933		1.7933	4.3472	4.3472	4.9569	3.1636	3.6365	4.3472
H11	2.5254	3.3266	1.1099	3.3266	4.0793	3.6365	4.3472	3.1636	1.7933	1.7933		3.6365	3.1636	4.3472	4.3472	4.3472	4.9569
H12	2.5254	4.0793	3.3266	1.1099	3.3266	4.9569	4.3472	4.3472	3.1636	4.3472	3.6365		1.7933	1.7933	4.3472	3.1636	3.6365
H13	2.5254	3.3266	3.3266	1.1099	4.0793	4.3472	3.6365	3.1636	3.6365	4.3472	3.1636	1.7933		1.7933	4.9569	4.3472	4.3472
H14	2.5254	3.3266	4.0793	1.1099	3.3266	4.3472	3.1636	3.6365	4.3472	4.9569	4.3472	1.7933	1.7933		4.3472	3.6365	3.1636
H15	2.5254	3.3266	3.3266	4.0793	1.1099	3.1636	3.6365	4.3472	3.6365	3.1636	4.3472	4.3472	4.9569	4.3472		1.7933	1.7933
H16	2.5254	4.0793	3.3266	3.3266	1.1099	4.3472	4.3472	4.9569	3.1636	3.6365	4.3472	3.1636	4.3472	3.6365	1.7933		1.7933
H17	2.5254	3.3266	4.0793	3.3266	1.1099	3.6365	3.1636	4.3472	4.3472	4.3472	4.9569	3.6365	4.3472	3.1636	1.7933	1.7933

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.113	Si1	C2	H7	111.113
Si1	C2	H8	111.113	Si1	C3	H9	111.113
Si1	C3	H10	111.113	Si1	C3	H11	111.113
Si1	C4	H12	111.113	Si1	C4	H13	111.113
Si1	C4	H14	111.113	Si1	C5	H15	111.113
Si1	C5	H16	111.113	Si1	C5	H17	111.113
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	107.781	H6	C2	H8	107.781
H7	C2	H8	107.781	H9	C3	H10	107.781
H9	C3	H11	107.781	H10	C3	H11	107.781
H12	C4	H13	107.781	H12	C4	H14	107.781
H13	C4	H14	107.781	H15	C5	H16	107.781
H15	C5	H17	107.781	H16	C5	H17	107.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	Si	0.220
2	C	-0.191
3	C	-0.191
4	C	-0.191
5	C	-0.191
6	H	0.046
7	H	0.046
8	H	0.046
9	H	0.046
10	H	0.046
11	H	0.046
12	H	0.046
13	H	0.046
14	H	0.046
15	H	0.046
16	H	0.046
17	H	0.046

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	-41.915	0.000	0.000
y	0.000	-41.915	0.000
z	0.000	0.000	-41.915

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	10.602	0.000	0.000
y	0.000	10.602	0.000
z	0.000	0.000	10.602

<r²> (average value of r²) Å²

<r²>	189.677
(<r²>)^1/2	13.772

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

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

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