CCCBDB calculation results Page

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

Energy calculated at HF/6-31G*

	hartrees
Energy at 0K	-447.413555
Energy at 298.15K	-447.425172
HF Energy	-447.413555
Nuclear repulsion energy	244.803788

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 HF/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3187	2863	0.00
2	A₁	1463	1314	0.00
3	A₁	607	546	0.00
4	A₂	144	129	0.00
5	E	3249	2919	0.00
5	E	3249	2919	0.00
6	E	1603	1440	0.00
6	E	1603	1440	0.00
7	E	909	817	0.00
7	E	909	817	0.00
8	E	192	173	0.00
8	E	192	173	0.00
9	T₁	3249	2919	0.00
9	T₁	3249	2919	0.00
9	T₁	3249	2919	0.00
10	T₁	1601	1438	0.00
10	T₁	1601	1438	0.00
10	T₁	1601	1438	0.00
11	T₁	751	675	0.00
11	T₁	751	675	0.00
11	T₁	751	675	0.00
12	T₁	168	151	0.00
12	T₁	168	151	0.00
12	T₁	168	151	0.00
13	T₂	3253	2922	71.52
13	T₂	3253	2922	71.52
13	T₂	3253	2922	71.52
14	T₂	3184	2861	14.76
14	T₂	3184	2861	14.76
14	T₂	3184	2861	14.76
15	T₂	1618	1454	5.61
15	T₂	1618	1454	5.61
15	T₂	1618	1454	5.61
16	T₂	1451	1304	38.80
16	T₂	1451	1304	38.80
16	T₂	1451	1304	38.80
17	T₂	970	872	143.31
17	T₂	970	872	143.31
17	T₂	970	872	143.31
18	T₂	730	656	19.05
18	T₂	730	656	19.05
18	T₂	730	656	19.05
19	T₂	245	220	4.86
19	T₂	245	220	4.86
19	T₂	245	220	4.86

Unscaled Zero Point Vibrational Energy (zpe) 34482.3 cm^-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 30982.4 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 HF/6-31G*

A	B	C
0.10194	0.10194	0.10194

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

Geometric Data calculated at HF/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.093	1.093	1.093
C3	-1.093	-1.093	1.093
C4	-1.093	1.093	-1.093
C5	1.093	-1.093	-1.093
H6	1.736	0.497	1.736
H7	1.736	1.736	0.497
H8	0.497	1.736	1.736
H9	-1.736	-1.736	0.497
H10	-0.497	-1.736	1.736
H11	-1.736	-0.497	1.736
H12	-1.736	0.497	-1.736
H13	-1.736	1.736	-0.497
H14	-0.497	1.736	-1.736
H15	1.736	-1.736	-0.497
H16	0.497	-1.736	-1.736
H17	1.736	-0.497	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8938	1.8938	1.8938	1.8938	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052	2.5052
C2	1.8938		3.0925	3.0925	3.0925	1.0874	1.0874	1.0874	4.0459	3.3089	3.3089	4.0459	3.3089	3.3089	3.3089	4.0459	3.3089
C3	1.8938	3.0925		3.0925	3.0925	3.3089	4.0459	3.3089	1.0874	1.0874	1.0874	3.3089	3.3089	4.0459	3.3089	3.3089	4.0459
C4	1.8938	3.0925	3.0925		3.0925	4.0459	3.3089	3.3089	3.3089	4.0459	3.3089	1.0874	1.0874	1.0874	4.0459	3.3089	3.3089
C5	1.8938	3.0925	3.0925	3.0925		3.3089	3.3089	4.0459	3.3089	3.3089	4.0459	3.3089	4.0459	3.3089	1.0874	1.0874	1.0874
H6	2.5052	1.0874	3.3089	4.0459	3.3089		1.7529	1.7529	4.3106	3.1580	3.6118	4.9109	4.3106	4.3106	3.1580	4.3106	3.6118
H7	2.5052	1.0874	4.0459	3.3089	3.3089	1.7529		1.7529	4.9109	4.3106	4.3106	4.3106	3.6118	3.1580	3.6118	4.3106	3.1580
H8	2.5052	1.0874	3.3089	3.3089	4.0459	1.7529	1.7529		4.3106	3.6118	3.1580	4.3106	3.1580	3.6118	4.3106	4.9109	4.3106
H9	2.5052	4.0459	1.0874	3.3089	3.3089	4.3106	4.9109	4.3106		1.7529	1.7529	3.1580	3.6118	4.3106	3.6118	3.1580	4.3106
H10	2.5052	3.3089	1.0874	4.0459	3.3089	3.1580	4.3106	3.6118	1.7529		1.7529	4.3106	4.3106	4.9109	3.1580	3.6118	4.3106
H11	2.5052	3.3089	1.0874	3.3089	4.0459	3.6118	4.3106	3.1580	1.7529	1.7529		3.6118	3.1580	4.3106	4.3106	4.3106	4.9109
H12	2.5052	4.0459	3.3089	1.0874	3.3089	4.9109	4.3106	4.3106	3.1580	4.3106	3.6118		1.7529	1.7529	4.3106	3.1580	3.6118
H13	2.5052	3.3089	3.3089	1.0874	4.0459	4.3106	3.6118	3.1580	3.6118	4.3106	3.1580	1.7529		1.7529	4.9109	4.3106	4.3106
H14	2.5052	3.3089	4.0459	1.0874	3.3089	4.3106	3.1580	3.6118	4.3106	4.9109	4.3106	1.7529	1.7529		4.3106	3.6118	3.1580
H15	2.5052	3.3089	3.3089	4.0459	1.0874	3.1580	3.6118	4.3106	3.6118	3.1580	4.3106	4.3106	4.9109	4.3106		1.7529	1.7529
H16	2.5052	4.0459	3.3089	3.3089	1.0874	4.3106	4.3106	4.9109	3.1580	3.6118	4.3106	3.1580	4.3106	3.6118	1.7529		1.7529
H17	2.5052	3.3089	4.0459	3.3089	1.0874	3.6118	3.1580	4.3106	4.3106	4.3106	4.9109	3.6118	4.3106	3.1580	1.7529	1.7529

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.462	Si1	C2	H7	111.462
Si1	C2	H8	111.462	Si1	C3	H9	111.462
Si1	C3	H10	111.462	Si1	C3	H11	111.462
Si1	C4	H12	111.462	Si1	C4	H13	111.462
Si1	C4	H14	111.462	Si1	C5	H15	111.462
Si1	C5	H16	111.462	Si1	C5	H17	111.462
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	107.409	H6	C2	H8	107.409
H7	C2	H8	107.409	H9	C3	H10	107.409
H9	C3	H11	107.409	H10	C3	H11	107.409
H12	C4	H13	107.409	H12	C4	H14	107.409
H13	C4	H14	107.409	H15	C5	H16	107.409
H15	C5	H17	107.409	H16	C5	H17	107.409

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)

Number	Element	Mulliken
1	Si	1.111
2	C	-0.791
3	C	-0.791
4	C	-0.791
5	C	-0.791
6	H	0.171
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171
13	H	0.171
14	H	0.171
15	H	0.171
16	H	0.171
17	H	0.171

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	-42.663	0.000	0.000
y	0.000	-42.663	0.000
z	0.000	0.000	-42.663

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	8.886	0.000	0.000
y	0.000	8.886	0.000
z	0.000	0.000	8.886

<r²> (average value of r²) Å²

<r²>	188.032
(<r²>)^1/2	13.712

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

using model chemistry: HF/6-31G*

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: HF/6-31G*

States and conformations

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