CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-448.865556
Energy at 298.15K	-448.876583
Nuclear repulsion energy	244.087215

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2966	2946	0.00
2	A₁	1237	1228	0.00
3	A₁	567	563	0.00
4	A₂	155	154	0.00
5	E	3042	3021	0.00
5	E	3042	3021	0.00
6	E	1408	1398	0.00
6	E	1408	1398	0.00
7	E	806	800	0.00
7	E	806	800	0.00
8	E	173	172	0.00
8	E	173	172	0.00
9	T₁	3042	3021	0.00
9	T₁	3042	3021	0.00
9	T₁	3042	3021	0.00
10	T₁	1404	1395	0.00
10	T₁	1404	1395	0.00
10	T₁	1404	1395	0.00
11	T₁	670	665	0.00
11	T₁	670	665	0.00
11	T₁	670	665	0.00
12	T₁	156	155	0.00
12	T₁	156	155	0.00
12	T₁	156	155	0.00
13	T₂	3045	3024	34.78
13	T₂	3045	3024	34.78
13	T₂	3045	3024	34.78
14	T₂	2964	2944	10.15
14	T₂	2964	2944	10.15
14	T₂	2964	2944	10.15
15	T₂	1421	1411	5.50
15	T₂	1421	1411	5.50
15	T₂	1421	1411	5.50
16	T₂	1230	1222	29.26
16	T₂	1230	1222	29.26
16	T₂	1230	1222	29.26
17	T₂	855	849	119.47
17	T₂	855	849	119.47
17	T₂	855	849	119.47
18	T₂	681	676	12.75
18	T₂	681	676	12.75
18	T₂	681	676	12.75
19	T₂	212	211	2.45
19	T₂	212	211	2.45
19	T₂	212	211	2.45

Unscaled Zero Point Vibrational Energy (zpe) 31410.0 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 31193.3 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-pVTZ

A	B	C
0.10164	0.10164	0.10164

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.095	1.095	1.095
C3	-1.095	-1.095	1.095
C4	-1.095	1.095	-1.095
C5	1.095	-1.095	-1.095
H6	1.742	0.486	1.742
H7	1.742	1.742	0.486
H8	0.486	1.742	1.742
H9	-1.742	-1.742	0.486
H10	-0.486	-1.742	1.742
H11	-1.742	-0.486	1.742
H12	-1.742	0.486	-1.742
H13	-1.742	1.742	-0.486
H14	-0.486	1.742	-1.742
H15	1.742	-1.742	-0.486
H16	0.486	-1.742	-1.742
H17	1.742	-0.486	-1.742

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8957	1.8957	1.8957	1.8957	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115	2.5115
C2	1.8957		3.0957	3.0957	3.0957	1.0997	1.0997	1.0997	4.0577	3.3115	3.3115	4.0577	3.3115	3.3115	3.3115	4.0577	3.3115
C3	1.8957	3.0957		3.0957	3.0957	3.3115	4.0577	3.3115	1.0997	1.0997	1.0997	3.3115	3.3115	4.0577	3.3115	3.3115	4.0577
C4	1.8957	3.0957	3.0957		3.0957	4.0577	3.3115	3.3115	3.3115	4.0577	3.3115	1.0997	1.0997	1.0997	4.0577	3.3115	3.3115
C5	1.8957	3.0957	3.0957	3.0957		3.3115	3.3115	4.0577	3.3115	3.3115	4.0577	3.3115	4.0577	3.3115	1.0997	1.0997	1.0997
H6	2.5115	1.0997	3.3115	4.0577	3.3115		1.7764	1.7764	4.3228	3.1516	3.6177	4.9280	4.3228	4.3228	3.1516	4.3228	3.6177
H7	2.5115	1.0997	4.0577	3.3115	3.3115	1.7764		1.7764	4.9280	4.3228	4.3228	4.3228	3.6177	3.1516	3.6177	4.3228	3.1516
H8	2.5115	1.0997	3.3115	3.3115	4.0577	1.7764	1.7764		4.3228	3.6177	3.1516	4.3228	3.1516	3.6177	4.3228	4.9280	4.3228
H9	2.5115	4.0577	1.0997	3.3115	3.3115	4.3228	4.9280	4.3228		1.7764	1.7764	3.1516	3.6177	4.3228	3.6177	3.1516	4.3228
H10	2.5115	3.3115	1.0997	4.0577	3.3115	3.1516	4.3228	3.6177	1.7764		1.7764	4.3228	4.3228	4.9280	3.1516	3.6177	4.3228
H11	2.5115	3.3115	1.0997	3.3115	4.0577	3.6177	4.3228	3.1516	1.7764	1.7764		3.6177	3.1516	4.3228	4.3228	4.3228	4.9280
H12	2.5115	4.0577	3.3115	1.0997	3.3115	4.9280	4.3228	4.3228	3.1516	4.3228	3.6177		1.7764	1.7764	4.3228	3.1516	3.6177
H13	2.5115	3.3115	3.3115	1.0997	4.0577	4.3228	3.6177	3.1516	3.6177	4.3228	3.1516	1.7764		1.7764	4.9280	4.3228	4.3228
H14	2.5115	3.3115	4.0577	1.0997	3.3115	4.3228	3.1516	3.6177	4.3228	4.9280	4.3228	1.7764	1.7764		4.3228	3.6177	3.1516
H15	2.5115	3.3115	3.3115	4.0577	1.0997	3.1516	3.6177	4.3228	3.6177	3.1516	4.3228	4.3228	4.9280	4.3228		1.7764	1.7764
H16	2.5115	4.0577	3.3115	3.3115	1.0997	4.3228	4.3228	4.9280	3.1516	3.6177	4.3228	3.1516	4.3228	3.6177	1.7764		1.7764
H17	2.5115	3.3115	4.0577	3.3115	1.0997	3.6177	3.1516	4.3228	4.3228	4.3228	4.9280	3.6177	4.3228	3.1516	1.7764	1.7764

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.151	Si1	C2	H7	111.151
Si1	C2	H8	111.151	Si1	C3	H9	111.151
Si1	C3	H10	111.151	Si1	C3	H11	111.151
Si1	C4	H12	111.151	Si1	C4	H13	111.151
Si1	C4	H14	111.151	Si1	C5	H15	111.151
Si1	C5	H16	111.151	Si1	C5	H17	111.151
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	107.740	H6	C2	H8	107.740
H7	C2	H8	107.740	H9	C3	H10	107.740
H9	C3	H11	107.740	H10	C3	H11	107.740
H12	C4	H13	107.740	H12	C4	H14	107.740
H13	C4	H14	107.740	H15	C5	H16	107.740
H15	C5	H17	107.740	H16	C5	H17	107.740

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.362
2	C	-0.369
3	C	-0.369
4	C	-0.369
5	C	-0.369
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	-42.523	0.000	0.000
y	0.000	-42.523	0.000
z	0.000	0.000	-42.523

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	11.507	0.000	0.000
y	0.000	11.507	0.000
z	0.000	0.000	11.507

<r²> (average value of r²) Å²

<r²>	188.502
(<r²>)^1/2	13.730

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

using model chemistry: PBEPBE/cc-pVTZ

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-pVTZ

States and conformations

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