CCCBDB calculation results Page

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

Energy calculated at HF/6-31G(2df,p)

	hartrees
Energy at 0K	-447.447884
Energy at 298.15K	-447.459515
Nuclear repulsion energy	245.538626

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(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3154	2856	0.00
2	A₁	1422	1288	0.00
3	A₁	608	550	0.00
4	A₂	146	132	0.00
5	E	3221	2917	0.00
5	E	3221	2917	0.00
6	E	1573	1425	0.00
6	E	1573	1425	0.00
7	E	889	805	0.00
7	E	889	805	0.00
8	E	192	174	0.00
8	E	192	174	0.00
9	T₁	3221	2917	0.00
9	T₁	3221	2917	0.00
9	T₁	3221	2917	0.00
10	T₁	1572	1424	0.00
10	T₁	1572	1424	0.00
10	T₁	1572	1424	0.00
11	T₁	731	662	0.00
11	T₁	731	662	0.00
11	T₁	731	662	0.00
12	T₁	174	157	0.00
12	T₁	174	157	0.00
12	T₁	174	157	0.00
13	T₂	3225	2920	62.92
13	T₂	3225	2920	62.92
13	T₂	3225	2920	62.92
14	T₂	3151	2853	11.66
14	T₂	3151	2853	11.66
14	T₂	3151	2853	11.66
15	T₂	1590	1439	3.02
15	T₂	1590	1439	3.02
15	T₂	1590	1439	3.02
16	T₂	1411	1278	29.22
16	T₂	1411	1278	29.22
16	T₂	1411	1278	29.22
17	T₂	945	856	136.77
17	T₂	945	856	136.77
17	T₂	945	856	136.77
18	T₂	724	655	18.55
18	T₂	724	655	18.55
18	T₂	724	655	18.55
19	T₂	246	223	3.98
19	T₂	246	223	3.98
19	T₂	246	223	3.98

Unscaled Zero Point Vibrational Energy (zpe) 34024.2 cm^-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 30808.9 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 HF/6-31G(2df,p)

A	B	C
0.10266	0.10266	0.10266

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

Geometric Data calculated at HF/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	1.089	1.089	1.089
C3	-1.089	-1.089	1.089
C4	-1.089	1.089	-1.089
C5	1.089	-1.089	-1.089
H6	1.731	0.490	1.731
H7	1.731	1.731	0.490
H8	0.490	1.731	1.731
H9	-1.731	-1.731	0.490
H10	-0.490	-1.731	1.731
H11	-1.731	-0.490	1.731
H12	-1.731	0.490	-1.731
H13	-1.731	1.731	-0.490
H14	-0.490	1.731	-1.731
H15	1.731	-1.731	-0.490
H16	0.490	-1.731	-1.731
H17	1.731	-0.490	-1.731

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8870	1.8870	1.8870	1.8870	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967	2.4967
C2	1.8870		3.0815	3.0815	3.0815	1.0874	1.0874	1.0874	4.0336	3.2958	3.2958	4.0336	3.2958	3.2958	3.2958	4.0336	3.2958
C3	1.8870	3.0815		3.0815	3.0815	3.2958	4.0336	3.2958	1.0874	1.0874	1.0874	3.2958	3.2958	4.0336	3.2958	3.2958	4.0336
C4	1.8870	3.0815	3.0815		3.0815	4.0336	3.2958	3.2958	3.2958	4.0336	3.2958	1.0874	1.0874	1.0874	4.0336	3.2958	3.2958
C5	1.8870	3.0815	3.0815	3.0815		3.2958	3.2958	4.0336	3.2958	3.2958	4.0336	3.2958	4.0336	3.2958	1.0874	1.0874	1.0874
H6	2.4967	1.0874	3.2958	4.0336	3.2958		1.7550	1.7550	4.2965	3.1411	3.5982	4.8962	4.2965	4.2965	3.1411	4.2965	3.5982
H7	2.4967	1.0874	4.0336	3.2958	3.2958	1.7550		1.7550	4.8962	4.2965	4.2965	4.2965	3.5982	3.1411	3.5982	4.2965	3.1411
H8	2.4967	1.0874	3.2958	3.2958	4.0336	1.7550	1.7550		4.2965	3.5982	3.1411	4.2965	3.1411	3.5982	4.2965	4.8962	4.2965
H9	2.4967	4.0336	1.0874	3.2958	3.2958	4.2965	4.8962	4.2965		1.7550	1.7550	3.1411	3.5982	4.2965	3.5982	3.1411	4.2965
H10	2.4967	3.2958	1.0874	4.0336	3.2958	3.1411	4.2965	3.5982	1.7550		1.7550	4.2965	4.2965	4.8962	3.1411	3.5982	4.2965
H11	2.4967	3.2958	1.0874	3.2958	4.0336	3.5982	4.2965	3.1411	1.7550	1.7550		3.5982	3.1411	4.2965	4.2965	4.2965	4.8962
H12	2.4967	4.0336	3.2958	1.0874	3.2958	4.8962	4.2965	4.2965	3.1411	4.2965	3.5982		1.7550	1.7550	4.2965	3.1411	3.5982
H13	2.4967	3.2958	3.2958	1.0874	4.0336	4.2965	3.5982	3.1411	3.5982	4.2965	3.1411	1.7550		1.7550	4.8962	4.2965	4.2965
H14	2.4967	3.2958	4.0336	1.0874	3.2958	4.2965	3.1411	3.5982	4.2965	4.8962	4.2965	1.7550	1.7550		4.2965	3.5982	3.1411
H15	2.4967	3.2958	3.2958	4.0336	1.0874	3.1411	3.5982	4.2965	3.5982	3.1411	4.2965	4.2965	4.8962	4.2965		1.7550	1.7550
H16	2.4967	4.0336	3.2958	3.2958	1.0874	4.2965	4.2965	4.8962	3.1411	3.5982	4.2965	3.1411	4.2965	3.5982	1.7550		1.7550
H17	2.4967	3.2958	4.0336	3.2958	1.0874	3.5982	3.1411	4.2965	4.2965	4.2965	4.8962	3.5982	4.2965	3.1411	1.7550	1.7550

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.286	Si1	C2	H7	111.286
Si1	C2	H8	111.286	Si1	C3	H9	111.286
Si1	C3	H10	111.286	Si1	C3	H11	111.286
Si1	C4	H12	111.286	Si1	C4	H13	111.286
Si1	C4	H14	111.286	Si1	C5	H15	111.286
Si1	C5	H16	111.286	Si1	C5	H17	111.286
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	107.597	H6	C2	H8	107.597
H7	C2	H8	107.597	H9	C3	H10	107.597
H9	C3	H11	107.597	H10	C3	H11	107.597
H12	C4	H13	107.597	H12	C4	H14	107.597
H13	C4	H14	107.597	H15	C5	H16	107.597
H15	C5	H17	107.597	H16	C5	H17	107.597

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.685
2	C	-0.580
3	C	-0.580
4	C	-0.580
5	C	-0.580
6	H	0.136
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.136
11	H	0.136
12	H	0.136
13	H	0.136
14	H	0.136
15	H	0.136
16	H	0.136
17	H	0.136

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	-42.201	0.000	0.000
y	0.000	-42.201	0.000
z	0.000	0.000	-42.201

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	9.278	0.000	0.000
y	0.000	9.278	0.000
z	0.000	0.000	9.278

<r²> (average value of r²) Å²

<r²>	186.618
(<r²>)^1/2	13.661

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

using model chemistry: HF/6-31G(2df,p)

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(2df,p)

States and conformations

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