CCCBDB calculation results Page

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

Energy calculated at SVWN/6-31G**

	hartrees
Energy at 0K	-447.443163
Energy at 298.15K	-447.454054
Nuclear repulsion energy	246.291295

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 SVWN/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2993	2944	0.00
2	A₁	1232	1212	0.00
3	A₁	587	577	0.00
4	A₂	154	151	0.00
5	E	3091	3040	0.00
5	E	3091	3040	0.00
6	E	1396	1374	0.00
6	E	1396	1374	0.00
7	E	804	791	0.00
7	E	804	791	0.00
8	E	169	166	0.00
8	E	169	166	0.00
9	T₁	3091	3041	0.00
9	T₁	3091	3041	0.00
9	T₁	3091	3041	0.00
10	T₁	1393	1371	0.00
10	T₁	1393	1371	0.00
10	T₁	1393	1371	0.00
11	T₁	654	643	0.00
11	T₁	654	643	0.00
11	T₁	654	643	0.00
12	T₁	151	149	0.00
12	T₁	151	149	0.00
12	T₁	151	149	0.00
13	T₂	3093	3042	17.18
13	T₂	3093	3042	17.18
13	T₂	3093	3042	17.18
14	T₂	2991	2943	2.20
14	T₂	2991	2943	2.20
14	T₂	2991	2943	2.20
15	T₂	1413	1390	7.76
15	T₂	1413	1390	7.76
15	T₂	1413	1390	7.76
16	T₂	1226	1206	55.63
16	T₂	1226	1206	55.63
16	T₂	1226	1206	55.63
17	T₂	869	855	145.37
17	T₂	869	855	145.37
17	T₂	869	855	145.37
18	T₂	701	690	2.09
18	T₂	701	690	2.09
18	T₂	701	690	2.09
19	T₂	198	195	0.86
19	T₂	198	195	0.86
19	T₂	198	195	0.86

Unscaled Zero Point Vibrational Energy (zpe) 31613.1 cm^-1
Scaled (by 0.9837) Zero Point Vibrational Energy (zpe) 31097.8 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 SVWN/6-31G**

A	B	C
0.10389	0.10389	0.10389

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

Geometric Data calculated at SVWN/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.081	1.081	1.081
C3	-1.081	-1.081	1.081
C4	-1.081	1.081	-1.081
C5	1.081	-1.081	-1.081
H6	1.730	0.470	1.730
H7	1.730	1.730	0.470
H8	0.470	1.730	1.730
H9	-1.730	-1.730	0.470
H10	-0.470	-1.730	1.730
H11	-1.730	-0.470	1.730
H12	-1.730	0.470	-1.730
H13	-1.730	1.730	-0.470
H14	-0.470	1.730	-1.730
H15	1.730	-1.730	-0.470
H16	0.470	-1.730	-1.730
H17	1.730	-0.470	-1.730

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8729	1.8729	1.8729	1.8729	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909	2.4909
C2	1.8729		3.0584	3.0584	3.0584	1.1022	1.1022	1.1022	4.0222	3.2753	3.2753	4.0222	3.2753	3.2753	3.2753	4.0222	3.2753
C3	1.8729	3.0584		3.0584	3.0584	3.2753	4.0222	3.2753	1.1022	1.1022	1.1022	3.2753	3.2753	4.0222	3.2753	3.2753	4.0222
C4	1.8729	3.0584	3.0584		3.0584	4.0222	3.2753	3.2753	3.2753	4.0222	3.2753	1.1022	1.1022	1.1022	4.0222	3.2753	3.2753
C5	1.8729	3.0584	3.0584	3.0584		3.2753	3.2753	4.0222	3.2753	3.2753	4.0222	3.2753	4.0222	3.2753	1.1022	1.1022	1.1022
H6	2.4909	1.1022	3.2753	4.0222	3.2753		1.7820	1.7820	4.2887	3.1104	3.5847	4.8924	4.2887	4.2887	3.1104	4.2887	3.5847
H7	2.4909	1.1022	4.0222	3.2753	3.2753	1.7820		1.7820	4.8924	4.2887	4.2887	4.2887	3.5847	3.1104	3.5847	4.2887	3.1104
H8	2.4909	1.1022	3.2753	3.2753	4.0222	1.7820	1.7820		4.2887	3.5847	3.1104	4.2887	3.1104	3.5847	4.2887	4.8924	4.2887
H9	2.4909	4.0222	1.1022	3.2753	3.2753	4.2887	4.8924	4.2887		1.7820	1.7820	3.1104	3.5847	4.2887	3.5847	3.1104	4.2887
H10	2.4909	3.2753	1.1022	4.0222	3.2753	3.1104	4.2887	3.5847	1.7820		1.7820	4.2887	4.2887	4.8924	3.1104	3.5847	4.2887
H11	2.4909	3.2753	1.1022	3.2753	4.0222	3.5847	4.2887	3.1104	1.7820	1.7820		3.5847	3.1104	4.2887	4.2887	4.2887	4.8924
H12	2.4909	4.0222	3.2753	1.1022	3.2753	4.8924	4.2887	4.2887	3.1104	4.2887	3.5847		1.7820	1.7820	4.2887	3.1104	3.5847
H13	2.4909	3.2753	3.2753	1.1022	4.0222	4.2887	3.5847	3.1104	3.5847	4.2887	3.1104	1.7820		1.7820	4.8924	4.2887	4.2887
H14	2.4909	3.2753	4.0222	1.1022	3.2753	4.2887	3.1104	3.5847	4.2887	4.8924	4.2887	1.7820	1.7820		4.2887	3.5847	3.1104
H15	2.4909	3.2753	3.2753	4.0222	1.1022	3.1104	3.5847	4.2887	3.5847	3.1104	4.2887	4.2887	4.8924	4.2887		1.7820	1.7820
H16	2.4909	4.0222	3.2753	3.2753	1.1022	4.2887	4.2887	4.8924	3.1104	3.5847	4.2887	3.1104	4.2887	3.5847	1.7820		1.7820
H17	2.4909	3.2753	4.0222	3.2753	1.1022	3.5847	3.1104	4.2887	4.2887	4.2887	4.8924	3.5847	4.2887	3.1104	1.7820	1.7820

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.031	Si1	C2	H7	111.031
Si1	C2	H8	111.031	Si1	C3	H9	111.031
Si1	C3	H10	111.031	Si1	C3	H11	111.031
Si1	C4	H12	111.031	Si1	C4	H13	111.031
Si1	C4	H14	111.031	Si1	C5	H15	111.031
Si1	C5	H16	111.031	Si1	C5	H17	111.031
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	107.867	H6	C2	H8	107.867
H7	C2	H8	107.867	H9	C3	H10	107.867
H9	C3	H11	107.867	H10	C3	H11	107.867
H12	C4	H13	107.867	H12	C4	H14	107.867
H13	C4	H14	107.867	H15	C5	H16	107.867
H15	C5	H17	107.867	H16	C5	H17	107.867

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.513
2	C	-0.579
3	C	-0.579
4	C	-0.579
5	C	-0.579
6	H	0.150
7	H	0.150
8	H	0.150
9	H	0.150
10	H	0.150
11	H	0.150
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150
16	H	0.150
17	H	0.150

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	-40.961	0.000	0.000
y	0.000	-40.961	0.000
z	0.000	0.000	-40.961

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	9.785	0.000	0.000
y	0.000	9.785	0.000
z	0.000	0.000	9.785

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/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: SVWN/6-31G**

States and conformations

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