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	-447.434562
Energy at 298.15K	-447.446208
Nuclear repulsion energy	244.961728

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	3169	2860	0.00
2	A₁	1442	1302	0.00
3	A₁	608	549	0.00
4	A₂	144	130	0.00
5	E	3237	2922	0.00
5	E	3237	2922	0.00
6	E	1583	1429	0.00
6	E	1583	1429	0.00
7	E	903	815	0.00
7	E	903	815	0.00
8	E	193	175	0.00
8	E	193	175	0.00
9	T₁	3237	2922	0.00
9	T₁	3237	2922	0.00
9	T₁	3237	2922	0.00
10	T₁	1580	1427	0.00
10	T₁	1580	1427	0.00
10	T₁	1580	1427	0.00
11	T₁	746	673	0.00
11	T₁	746	673	0.00
11	T₁	746	673	0.00
12	T₁	170	153	0.00
12	T₁	170	153	0.00
12	T₁	170	153	0.00
13	T₂	3241	2925	69.51
13	T₂	3241	2925	69.51
13	T₂	3241	2925	69.51
14	T₂	3166	2858	14.00
14	T₂	3166	2858	14.00
14	T₂	3166	2858	14.00
15	T₂	1599	1443	4.90
15	T₂	1599	1443	4.90
15	T₂	1599	1443	4.90
16	T₂	1431	1292	39.78
16	T₂	1431	1292	39.78
16	T₂	1431	1292	39.78
17	T₂	963	870	142.38
17	T₂	963	870	142.38
17	T₂	963	870	142.38
18	T₂	729	658	18.92
18	T₂	729	658	18.92
18	T₂	729	658	18.92
19	T₂	247	223	4.84
19	T₂	247	223	4.84
19	T₂	247	223	4.84

Unscaled Zero Point Vibrational Energy (zpe) 34261.6 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 30924.5 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 HF/6-31G**

A	B	C
0.10209	0.10209	0.10209

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	1.735	0.495	1.735
H7	1.735	1.735	0.495
H8	0.495	1.735	1.735
H9	-1.735	-1.735	0.495
H10	-0.495	-1.735	1.735
H11	-1.735	-0.495	1.735
H12	-1.735	0.495	-1.735
H13	-1.735	1.735	-0.495
H14	-0.495	1.735	-1.735
H15	1.735	-1.735	-0.495
H16	0.495	-1.735	-1.735
H17	1.735	-0.495	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8926	1.8926	1.8926	1.8926	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028	2.5028
C2	1.8926		3.0905	3.0905	3.0905	1.0873	1.0873	1.0873	4.0431	3.3056	3.3056	4.0431	3.3056	3.3056	3.3056	4.0431	3.3056
C3	1.8926	3.0905		3.0905	3.0905	3.3056	4.0431	3.3056	1.0873	1.0873	1.0873	3.3056	3.3056	4.0431	3.3056	3.3056	4.0431
C4	1.8926	3.0905	3.0905		3.0905	4.0431	3.3056	3.3056	3.3056	4.0431	3.3056	1.0873	1.0873	1.0873	4.0431	3.3056	3.3056
C5	1.8926	3.0905	3.0905	3.0905		3.3056	3.3056	4.0431	3.3056	3.3056	4.0431	3.3056	4.0431	3.3056	1.0873	1.0873	1.0873
H6	2.5028	1.0873	3.3056	4.0431	3.3056		1.7538	1.7538	4.3066	3.1530	3.6080	4.9068	4.3066	4.3066	3.1530	4.3066	3.6080
H7	2.5028	1.0873	4.0431	3.3056	3.3056	1.7538		1.7538	4.9068	4.3066	4.3066	4.3066	3.6080	3.1530	3.6080	4.3066	3.1530
H8	2.5028	1.0873	3.3056	3.3056	4.0431	1.7538	1.7538		4.3066	3.6080	3.1530	4.3066	3.1530	3.6080	4.3066	4.9068	4.3066
H9	2.5028	4.0431	1.0873	3.3056	3.3056	4.3066	4.9068	4.3066		1.7538	1.7538	3.1530	3.6080	4.3066	3.6080	3.1530	4.3066
H10	2.5028	3.3056	1.0873	4.0431	3.3056	3.1530	4.3066	3.6080	1.7538		1.7538	4.3066	4.3066	4.9068	3.1530	3.6080	4.3066
H11	2.5028	3.3056	1.0873	3.3056	4.0431	3.6080	4.3066	3.1530	1.7538	1.7538		3.6080	3.1530	4.3066	4.3066	4.3066	4.9068
H12	2.5028	4.0431	3.3056	1.0873	3.3056	4.9068	4.3066	4.3066	3.1530	4.3066	3.6080		1.7538	1.7538	4.3066	3.1530	3.6080
H13	2.5028	3.3056	3.3056	1.0873	4.0431	4.3066	3.6080	3.1530	3.6080	4.3066	3.1530	1.7538		1.7538	4.9068	4.3066	4.3066
H14	2.5028	3.3056	4.0431	1.0873	3.3056	4.3066	3.1530	3.6080	4.3066	4.9068	4.3066	1.7538	1.7538		4.3066	3.6080	3.1530
H15	2.5028	3.3056	3.3056	4.0431	1.0873	3.1530	3.6080	4.3066	3.6080	3.1530	4.3066	4.3066	4.9068	4.3066		1.7538	1.7538
H16	2.5028	4.0431	3.3056	3.3056	1.0873	4.3066	4.3066	4.9068	3.1530	3.6080	4.3066	3.1530	4.3066	3.6080	1.7538		1.7538
H17	2.5028	3.3056	4.0431	3.3056	1.0873	3.6080	3.1530	4.3066	4.3066	4.3066	4.9068	3.6080	4.3066	3.1530	1.7538	1.7538

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.372	Si1	C2	H7	111.372
Si1	C2	H8	111.372	Si1	C3	H9	111.372
Si1	C3	H10	111.372	Si1	C3	H11	111.372
Si1	C4	H12	111.372	Si1	C4	H13	111.372
Si1	C4	H14	111.372	Si1	C5	H15	111.372
Si1	C5	H16	111.372	Si1	C5	H17	111.372
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	107.505	H6	C2	H8	107.505
H7	C2	H8	107.505	H9	C3	H10	107.505
H9	C3	H11	107.505	H10	C3	H11	107.505
H12	C4	H13	107.505	H12	C4	H14	107.505
H13	C4	H14	107.505	H15	C5	H16	107.505
H15	C5	H17	107.505	H16	C5	H17	107.505

Electronic energy levels

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

Number	Element	Mulliken
1	Si	1.120
2	C	-0.636
3	C	-0.636
4	C	-0.636
5	C	-0.636
6	H	0.119
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.119
11	H	0.119
12	H	0.119
13	H	0.119
14	H	0.119
15	H	0.119
16	H	0.119
17	H	0.119

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	-42.592	0.000	0.000
y	0.000	-42.592	0.000
z	0.000	0.000	-42.592

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	9.033	0.000	0.000
y	0.000	9.033	0.000
z	0.000	0.000	9.033

<r²> (average value of r²) Å²

<r²>	187.733
(<r²>)^1/2	13.702

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)