CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-448.869761
Energy at 298.15K	-448.880757
HF Energy	-448.869761
Nuclear repulsion energy	244.671550

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2930	0.00
2	A₁	1236	1221	0.00
3	A₁	570	563	0.00
4	A₂	157	155	0.00
5	E	3042	3005	0.00
5	E	3042	3005	0.00
6	E	1406	1389	0.00
6	E	1406	1389	0.00
7	E	801	791	0.00
7	E	801	791	0.00
8	E	174	172	0.00
8	E	174	172	0.00
9	T₁	3043	3006	0.00
9	T₁	3043	3006	0.00
9	T₁	3043	3006	0.00
10	T₁	1403	1386	0.00
10	T₁	1403	1386	0.00
10	T₁	1403	1386	0.00
11	T₁	664	656	0.00
11	T₁	664	656	0.00
11	T₁	664	656	0.00
12	T₁	157	155	0.00
12	T₁	157	155	0.00
12	T₁	157	155	0.00
13	T₂	3045	3008	33.27
13	T₂	3045	3008	33.27
13	T₂	3045	3008	33.27
14	T₂	2963	2928	9.45
14	T₂	2963	2928	9.45
14	T₂	2963	2928	9.45
15	T₂	1419	1402	5.88
15	T₂	1419	1402	5.88
15	T₂	1419	1402	5.88
16	T₂	1230	1215	32.98
16	T₂	1230	1215	32.98
16	T₂	1230	1215	32.98
17	T₂	852	841	121.46
17	T₂	852	841	121.46
17	T₂	852	841	121.46
18	T₂	682	673	11.63
18	T₂	682	673	11.63
18	T₂	682	673	11.63
19	T₂	213	210	2.44
19	T₂	213	210	2.44
19	T₂	213	210	2.44

Unscaled Zero Point Vibrational Energy (zpe) 31390.9 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 31011.0 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 PBEPBE/Def2TZVPP

A	B	C
0.10222	0.10222	0.10222

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

Geometric Data calculated at PBEPBE/Def2TZVPP

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	1.736	0.483	1.736
H7	1.736	1.736	0.483
H8	0.483	1.736	1.736
H9	-1.736	-1.736	0.483
H10	-0.483	-1.736	1.736
H11	-1.736	-0.483	1.736
H12	-1.736	0.483	-1.736
H13	-1.736	1.736	-0.483
H14	-0.483	1.736	-1.736
H15	1.736	-1.736	-0.483
H16	0.483	-1.736	-1.736
H17	1.736	-0.483	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8822	1.8822	1.8822	1.8822	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026	2.5026
C2	1.8822		3.0736	3.0736	3.0736	1.0993	1.0993	1.0993	4.0377	3.2947	3.2947	4.0377	3.2947	3.2947	3.2947	4.0377	3.2947
C3	1.8822	3.0736		3.0736	3.0736	3.2947	4.0377	3.2947	1.0993	1.0993	1.0993	3.2947	3.2947	4.0377	3.2947	3.2947	4.0377
C4	1.8822	3.0736	3.0736		3.0736	4.0377	3.2947	3.2947	3.2947	4.0377	3.2947	1.0993	1.0993	1.0993	4.0377	3.2947	3.2947
C5	1.8822	3.0736	3.0736	3.0736		3.2947	3.2947	4.0377	3.2947	3.2947	4.0377	3.2947	4.0377	3.2947	1.0993	1.0993	1.0993
H6	2.5026	1.0993	3.2947	4.0377	3.2947		1.7725	1.7725	4.3076	3.1386	3.6045	4.9111	4.3076	4.3076	3.1386	4.3076	3.6045
H7	2.5026	1.0993	4.0377	3.2947	3.2947	1.7725		1.7725	4.9111	4.3076	4.3076	4.3076	3.6045	3.1386	3.6045	4.3076	3.1386
H8	2.5026	1.0993	3.2947	3.2947	4.0377	1.7725	1.7725		4.3076	3.6045	3.1386	4.3076	3.1386	3.6045	4.3076	4.9111	4.3076
H9	2.5026	4.0377	1.0993	3.2947	3.2947	4.3076	4.9111	4.3076		1.7725	1.7725	3.1386	3.6045	4.3076	3.6045	3.1386	4.3076
H10	2.5026	3.2947	1.0993	4.0377	3.2947	3.1386	4.3076	3.6045	1.7725		1.7725	4.3076	4.3076	4.9111	3.1386	3.6045	4.3076
H11	2.5026	3.2947	1.0993	3.2947	4.0377	3.6045	4.3076	3.1386	1.7725	1.7725		3.6045	3.1386	4.3076	4.3076	4.3076	4.9111
H12	2.5026	4.0377	3.2947	1.0993	3.2947	4.9111	4.3076	4.3076	3.1386	4.3076	3.6045		1.7725	1.7725	4.3076	3.1386	3.6045
H13	2.5026	3.2947	3.2947	1.0993	4.0377	4.3076	3.6045	3.1386	3.6045	4.3076	3.1386	1.7725		1.7725	4.9111	4.3076	4.3076
H14	2.5026	3.2947	4.0377	1.0993	3.2947	4.3076	3.1386	3.6045	4.3076	4.9111	4.3076	1.7725	1.7725		4.3076	3.6045	3.1386
H15	2.5026	3.2947	3.2947	4.0377	1.0993	3.1386	3.6045	4.3076	3.6045	3.1386	4.3076	4.3076	4.9111	4.3076		1.7725	1.7725
H16	2.5026	4.0377	3.2947	3.2947	1.0993	4.3076	4.3076	4.9111	3.1386	3.6045	4.3076	3.1386	4.3076	3.6045	1.7725		1.7725
H17	2.5026	3.2947	4.0377	3.2947	1.0993	3.6045	3.1386	4.3076	4.3076	4.3076	4.9111	3.6045	4.3076	3.1386	1.7725	1.7725

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.428	Si1	C2	H7	111.428
Si1	C2	H8	111.428	Si1	C3	H9	111.428
Si1	C3	H10	111.428	Si1	C3	H11	111.428
Si1	C4	H12	111.428	Si1	C4	H13	111.428
Si1	C4	H14	111.428	Si1	C5	H15	111.428
Si1	C5	H16	111.428	Si1	C5	H17	111.428
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	107.446	H6	C2	H8	107.446
H7	C2	H8	107.446	H9	C3	H10	107.446
H9	C3	H11	107.446	H10	C3	H11	107.446
H12	C4	H13	107.446	H12	C4	H14	107.446
H13	C4	H14	107.446	H15	C5	H16	107.446
H15	C5	H17	107.446	H16	C5	H17	107.446

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	Si	0.392
2	C	-0.376
3	C	-0.376
4	C	-0.376
5	C	-0.376
6	H	0.093
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.093
13	H	0.093
14	H	0.093
15	H	0.093
16	H	0.093
17	H	0.093

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	-42.556	0.000	0.000
y	0.000	-42.556	0.000
z	0.000	0.000	-42.556

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	11.718	0.000	0.000
y	0.000	11.718	0.000
z	0.000	0.000	11.718

<r²> (average value of r²) Å²

<r²>	187.687
(<r²>)^1/2	13.700

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

using model chemistry: PBEPBE/Def2TZVPP

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/Def2TZVPP

States and conformations

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