CCCBDB calculation results Page

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

Energy calculated at G4

	hartrees
Energy at 0K	-448.903076
Energy at 298.15K	-448.892628
HF Energy	-449.216535
Nuclear repulsion energy	245.016998

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3029	2923	0.00
2	A₁	1296	1251	0.00
3	A₁	577	557	0.00
4	A₂	152	147	0.00
5	E	3100	2991	0.00
5	E	3100	2991	0.00
6	E	1459	1408	0.00
6	E	1459	1408	0.00
7	E	831	802	0.00
7	E	831	802	0.00
8	E	178	172	0.00
8	E	178	172	0.00
9	T₁	3101	2992	0.00
9	T₁	3101	2992	0.00
9	T₁	3101	2992	0.00
10	T₁	1458	1407	0.00
10	T₁	1458	1407	0.00
10	T₁	1458	1407	0.00
11	T₁	688	664	0.00
11	T₁	688	664	0.00
11	T₁	688	664	0.00
12	T₁	156	151	0.00
12	T₁	156	151	0.00
12	T₁	156	151	0.00
13	T₂	3104	2995	40.08
13	T₂	3104	2995	40.08
13	T₂	3104	2995	40.08
14	T₂	3026	2920	7.97
14	T₂	3026	2920	7.97
14	T₂	3026	2920	7.97
15	T₂	1474	1422	2.54
15	T₂	1474	1422	2.54
15	T₂	1474	1422	2.54
16	T₂	1289	1244	21.20
16	T₂	1289	1244	21.20
16	T₂	1289	1244	21.20
17	T₂	883	852	132.44
17	T₂	883	852	132.44
17	T₂	883	852	132.44
18	T₂	693	668	12.30
18	T₂	693	668	12.30
18	T₂	693	668	12.30
19	T₂	222	214	1.87
19	T₂	222	214	1.87
19	T₂	222	214	1.87

Unscaled Zero Point Vibrational Energy (zpe) 32232.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31104.5 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 B3LYP/6-31G(2df,p)

A	B	C
0.10243	0.10243	0.10243

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.090	1.090	1.090
C3	-1.090	-1.090	1.090
C4	-1.090	1.090	-1.090
C5	1.090	-1.090	-1.090
H6	1.737	0.487	1.737
H7	1.737	1.737	0.487
H8	0.487	1.737	1.737
H9	-1.737	-1.737	0.487
H10	-0.487	-1.737	1.737
H11	-1.737	-0.487	1.737
H12	-1.737	0.487	-1.737
H13	-1.737	1.737	-0.487
H14	-0.487	1.737	-1.737
H15	1.737	-1.737	-0.487
H16	0.487	-1.737	-1.737
H17	1.737	-0.487	-1.737

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8876	1.8876	1.8876	1.8876	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040	2.5040
C2	1.8876		3.0825	3.0825	3.0825	1.0954	1.0954	1.0954	4.0425	3.3008	3.3008	4.0425	3.3008	3.3008	3.3008	4.0425	3.3008
C3	1.8876	3.0825		3.0825	3.0825	3.3008	4.0425	3.3008	1.0954	1.0954	1.0954	3.3008	3.3008	4.0425	3.3008	3.3008	4.0425
C4	1.8876	3.0825	3.0825		3.0825	4.0425	3.3008	3.3008	3.3008	4.0425	3.3008	1.0954	1.0954	1.0954	4.0425	3.3008	3.3008
C5	1.8876	3.0825	3.0825	3.0825		3.3008	3.3008	4.0425	3.3008	3.3008	4.0425	3.3008	4.0425	3.3008	1.0954	1.0954	1.0954
H6	2.5040	1.0954	3.3008	4.0425	3.3008		1.7668	1.7668	4.3096	3.1454	3.6077	4.9123	4.3096	4.3096	3.1454	4.3096	3.6077
H7	2.5040	1.0954	4.0425	3.3008	3.3008	1.7668		1.7668	4.9123	4.3096	4.3096	4.3096	3.6077	3.1454	3.6077	4.3096	3.1454
H8	2.5040	1.0954	3.3008	3.3008	4.0425	1.7668	1.7668		4.3096	3.6077	3.1454	4.3096	3.1454	3.6077	4.3096	4.9123	4.3096
H9	2.5040	4.0425	1.0954	3.3008	3.3008	4.3096	4.9123	4.3096		1.7668	1.7668	3.1454	3.6077	4.3096	3.6077	3.1454	4.3096
H10	2.5040	3.3008	1.0954	4.0425	3.3008	3.1454	4.3096	3.6077	1.7668		1.7668	4.3096	4.3096	4.9123	3.1454	3.6077	4.3096
H11	2.5040	3.3008	1.0954	3.3008	4.0425	3.6077	4.3096	3.1454	1.7668	1.7668		3.6077	3.1454	4.3096	4.3096	4.3096	4.9123
H12	2.5040	4.0425	3.3008	1.0954	3.3008	4.9123	4.3096	4.3096	3.1454	4.3096	3.6077		1.7668	1.7668	4.3096	3.1454	3.6077
H13	2.5040	3.3008	3.3008	1.0954	4.0425	4.3096	3.6077	3.1454	3.6077	4.3096	3.1454	1.7668		1.7668	4.9123	4.3096	4.3096
H14	2.5040	3.3008	4.0425	1.0954	3.3008	4.3096	3.1454	3.6077	4.3096	4.9123	4.3096	1.7668	1.7668		4.3096	3.6077	3.1454
H15	2.5040	3.3008	3.3008	4.0425	1.0954	3.1454	3.6077	4.3096	3.6077	3.1454	4.3096	4.3096	4.9123	4.3096		1.7668	1.7668
H16	2.5040	4.0425	3.3008	3.3008	1.0954	4.3096	4.3096	4.9123	3.1454	3.6077	4.3096	3.1454	4.3096	3.6077	1.7668		1.7668
H17	2.5040	3.3008	4.0425	3.3008	1.0954	3.6077	3.1454	4.3096	4.3096	4.3096	4.9123	3.6077	4.3096	3.1454	1.7668	1.7668

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.299	Si1	C2	H7	111.299
Si1	C2	H8	111.299	Si1	C3	H9	111.299
Si1	C3	H10	111.299	Si1	C3	H11	111.299
Si1	C4	H12	111.299	Si1	C4	H13	111.299
Si1	C4	H14	111.299	Si1	C5	H15	111.299
Si1	C5	H16	111.299	Si1	C5	H17	111.299
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	107.583	H6	C2	H8	107.583
H7	C2	H8	107.583	H9	C3	H10	107.583
H9	C3	H11	107.583	H10	C3	H11	107.583
H12	C4	H13	107.583	H12	C4	H14	107.583
H13	C4	H14	107.583	H15	C5	H16	107.583
H15	C5	H17	107.583	H16	C5	H17	107.583

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	Si	0.448
2	C	-0.472
3	C	-0.472
4	C	-0.472
5	C	-0.472
6	H	0.120
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	186.620
(<r²>)^1/2	13.661

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

using model chemistry: G4

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: G4

States and conformations

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