CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G**

	hartrees
Energy at 0K	-449.211002
Energy at 298.15K	-449.222215
Nuclear repulsion energy	244.309221

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3038	2919	0.00
2	A₁	1317	1265	0.00
3	A₁	574	552	0.00
4	A₂	153	147	0.00
5	E	3113	2991	0.00
5	E	3113	2991	0.00
6	E	1474	1416	0.00
6	E	1474	1416	0.00
7	E	845	812	0.00
7	E	845	812	0.00
8	E	180	173	0.00
8	E	180	173	0.00
9	T₁	3113	2991	0.00
9	T₁	3113	2991	0.00
9	T₁	3113	2991	0.00
10	T₁	1472	1414	0.00
10	T₁	1472	1414	0.00
10	T₁	1472	1414	0.00
11	T₁	700	673	0.00
11	T₁	700	673	0.00
11	T₁	700	673	0.00
12	T₁	158	152	0.00
12	T₁	158	152	0.00
12	T₁	158	152	0.00
13	T₂	3117	2995	45.34
13	T₂	3117	2995	45.34
13	T₂	3117	2995	45.34
14	T₂	3035	2916	9.47
14	T₂	3035	2916	9.47
14	T₂	3035	2916	9.47
15	T₂	1489	1430	3.71
15	T₂	1489	1430	3.71
15	T₂	1489	1430	3.71
16	T₂	1309	1258	28.88
16	T₂	1309	1258	28.88
16	T₂	1309	1258	28.88
17	T₂	900	865	139.28
17	T₂	900	865	139.28
17	T₂	900	865	139.28
18	T₂	694	666	12.16
18	T₂	694	666	12.16
18	T₂	694	666	12.16
19	T₂	223	214	2.21
19	T₂	223	214	2.21
19	T₂	223	214	2.21

Unscaled Zero Point Vibrational Energy (zpe) 32468.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 31195.4 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 B3LYP/6-31G**

A	B	C
0.10173	0.10173	0.10173

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

Geometric Data calculated at B3LYP/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.094	1.094	1.094
C3	-1.094	-1.094	1.094
C4	-1.094	1.094	-1.094
C5	1.094	-1.094	-1.094
H6	1.741	0.491	1.741
H7	1.741	1.741	0.491
H8	0.491	1.741	1.741
H9	-1.741	-1.741	0.491
H10	-0.491	-1.741	1.741
H11	-1.741	-0.491	1.741
H12	-1.741	0.491	-1.741
H13	-1.741	1.741	-0.491
H14	-0.491	1.741	-1.741
H15	1.741	-1.741	-0.491
H16	0.491	-1.741	-1.741
H17	1.741	-0.491	-1.741

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8950	1.8950	1.8950	1.8950	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103	2.5103
C2	1.8950		3.0945	3.0945	3.0945	1.0956	1.0956	1.0956	4.0542	3.3115	3.3115	4.0542	3.3115	3.3115	3.3115	4.0542	3.3115
C3	1.8950	3.0945		3.0945	3.0945	3.3115	4.0542	3.3115	1.0956	1.0956	1.0956	3.3115	3.3115	4.0542	3.3115	3.3115	4.0542
C4	1.8950	3.0945	3.0945		3.0945	4.0542	3.3115	3.3115	3.3115	4.0542	3.3115	1.0956	1.0956	1.0956	4.0542	3.3115	3.3115
C5	1.8950	3.0945	3.0945	3.0945		3.3115	3.3115	4.0542	3.3115	3.3115	4.0542	3.3115	4.0542	3.3115	1.0956	1.0956	1.0956
H6	2.5103	1.0956	3.3115	4.0542	3.3115		1.7678	1.7678	4.3201	3.1559	3.6172	4.9236	4.3201	4.3201	3.1559	4.3201	3.6172
H7	2.5103	1.0956	4.0542	3.3115	3.3115	1.7678		1.7678	4.9236	4.3201	4.3201	4.3201	3.6172	3.1559	3.6172	4.3201	3.1559
H8	2.5103	1.0956	3.3115	3.3115	4.0542	1.7678	1.7678		4.3201	3.6172	3.1559	4.3201	3.1559	3.6172	4.3201	4.9236	4.3201
H9	2.5103	4.0542	1.0956	3.3115	3.3115	4.3201	4.9236	4.3201		1.7678	1.7678	3.1559	3.6172	4.3201	3.6172	3.1559	4.3201
H10	2.5103	3.3115	1.0956	4.0542	3.3115	3.1559	4.3201	3.6172	1.7678		1.7678	4.3201	4.3201	4.9236	3.1559	3.6172	4.3201
H11	2.5103	3.3115	1.0956	3.3115	4.0542	3.6172	4.3201	3.1559	1.7678	1.7678		3.6172	3.1559	4.3201	4.3201	4.3201	4.9236
H12	2.5103	4.0542	3.3115	1.0956	3.3115	4.9236	4.3201	4.3201	3.1559	4.3201	3.6172		1.7678	1.7678	4.3201	3.1559	3.6172
H13	2.5103	3.3115	3.3115	1.0956	4.0542	4.3201	3.6172	3.1559	3.6172	4.3201	3.1559	1.7678		1.7678	4.9236	4.3201	4.3201
H14	2.5103	3.3115	4.0542	1.0956	3.3115	4.3201	3.1559	3.6172	4.3201	4.9236	4.3201	1.7678	1.7678		4.3201	3.6172	3.1559
H15	2.5103	3.3115	3.3115	4.0542	1.0956	3.1559	3.6172	4.3201	3.6172	3.1559	4.3201	4.3201	4.9236	4.3201		1.7678	1.7678
H16	2.5103	4.0542	3.3115	3.3115	1.0956	4.3201	4.3201	4.9236	3.1559	3.6172	4.3201	3.1559	4.3201	3.6172	1.7678		1.7678
H17	2.5103	3.3115	4.0542	3.3115	1.0956	3.6172	3.1559	4.3201	4.3201	4.3201	4.9236	3.6172	4.3201	3.1559	1.7678	1.7678

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.324	Si1	C2	H7	111.324
Si1	C2	H8	111.324	Si1	C3	H9	111.324
Si1	C3	H10	111.324	Si1	C3	H11	111.324
Si1	C4	H12	111.324	Si1	C4	H13	111.324
Si1	C4	H14	111.324	Si1	C5	H15	111.324
Si1	C5	H16	111.324	Si1	C5	H17	111.324
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	107.557	H6	C2	H8	107.557
H7	C2	H8	107.557	H9	C3	H10	107.557
H9	C3	H11	107.557	H10	C3	H11	107.557
H12	C4	H13	107.557	H12	C4	H14	107.557
H13	C4	H14	107.557	H15	C5	H16	107.557
H15	C5	H17	107.557	H16	C5	H17	107.557

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.739
2	C	-0.520
3	C	-0.520
4	C	-0.520
5	C	-0.520
6	H	0.112
7	H	0.112
8	H	0.112
9	H	0.112
10	H	0.112
11	H	0.112
12	H	0.112
13	H	0.112
14	H	0.112
15	H	0.112
16	H	0.112
17	H	0.112

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	-41.550	0.000	0.000
y	0.000	-41.550	0.000
z	0.000	0.000	-41.550

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	9.545	0.000	0.000
y	0.000	9.545	0.000
z	0.000	0.000	9.545

<r²> (average value of r²) Å²

<r²>	187.751
(<r²>)^1/2	13.702

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

using model chemistry: B3LYP/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: B3LYP/6-31G**

States and conformations

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