CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-33.693665
Energy at 298.15K	-33.704972
Nuclear repulsion energy	99.117094

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2983	2907	0.00
2	A₁	1342	1308	0.00
3	A₁	556	542	0.00
4	A₂	139	136	0.00
5	E	3073	2995	0.00
5	E	3073	2995	0.00
6	E	1492	1454	0.00
6	E	1492	1454	0.00
7	E	887	864	0.00
7	E	887	864	0.00
8	E	180	175	0.00
8	E	180	175	0.00
9	T₁	3074	2995	0.00
9	T₁	3074	2995	0.00
9	T₁	3074	2995	0.00
10	T₁	1486	1448	0.00
10	T₁	1486	1448	0.00
10	T₁	1486	1448	0.00
11	T₁	754	734	0.00
11	T₁	754	734	0.00
11	T₁	754	734	0.00
12	T₁	148	144	0.00
12	T₁	148	144	0.00
12	T₁	148	144	0.00
13	T₂	3078	3000	84.25
13	T₂	3078	3000	84.25
13	T₂	3078	3000	84.25
14	T₂	2978	2902	28.33
14	T₂	2978	2902	28.33
14	T₂	2978	2902	28.33
15	T₂	1502	1464	13.72
15	T₂	1502	1464	13.72
15	T₂	1502	1464	13.72
16	T₂	1332	1298	44.03
16	T₂	1332	1298	44.03
16	T₂	1332	1298	44.03
17	T₂	935	911	132.76
17	T₂	935	911	132.76
17	T₂	935	911	132.76
18	T₂	689	671	17.57
18	T₂	689	671	17.57
18	T₂	689	671	17.57
19	T₂	221	215	4.10
19	T₂	221	215	4.10
19	T₂	221	215	4.10

Unscaled Zero Point Vibrational Energy (zpe) 32434.7 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 31607.6 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/CEP-121G

A	B	C
0.09905	0.09905	0.09905

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.111	1.111	1.111
C3	-1.111	-1.111	1.111
C4	-1.111	1.111	-1.111
C5	1.111	-1.111	-1.111
H6	1.757	0.501	1.757
H7	1.757	1.757	0.501
H8	0.501	1.757	1.757
H9	-1.757	-1.757	0.501
H10	-0.501	-1.757	1.757
H11	-1.757	-0.501	1.757
H12	-1.757	0.501	-1.757
H13	-1.757	1.757	-0.501
H14	-0.501	1.757	-1.757
H15	1.757	-1.757	-0.501
H16	0.501	-1.757	-1.757
H17	1.757	-0.501	-1.757

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9235	1.9235	1.9235	1.9235	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348	2.5348
C2	1.9235		3.1411	3.1411	3.1411	1.0988	1.0988	1.0988	4.1009	3.3523	3.3523	4.1009	3.3523	3.3523	3.3523	4.1009	3.3523
C3	1.9235	3.1411		3.1411	3.1411	3.3523	4.1009	3.3523	1.0988	1.0988	1.0988	3.3523	3.3523	4.1009	3.3523	3.3523	4.1009
C4	1.9235	3.1411	3.1411		3.1411	4.1009	3.3523	3.3523	3.3523	4.1009	3.3523	1.0988	1.0988	1.0988	4.1009	3.3523	3.3523
C5	1.9235	3.1411	3.1411	3.1411		3.3523	3.3523	4.1009	3.3523	3.3523	4.1009	3.3523	4.1009	3.3523	1.0988	1.0988	1.0988
H6	2.5348	1.0988	3.3523	4.1009	3.3523		1.7763	1.7763	4.3617	3.1933	3.6541	4.9696	4.3617	4.3617	3.1933	4.3617	3.6541
H7	2.5348	1.0988	4.1009	3.3523	3.3523	1.7763		1.7763	4.9696	4.3617	4.3617	4.3617	3.6541	3.1933	3.6541	4.3617	3.1933
H8	2.5348	1.0988	3.3523	3.3523	4.1009	1.7763	1.7763		4.3617	3.6541	3.1933	4.3617	3.1933	3.6541	4.3617	4.9696	4.3617
H9	2.5348	4.1009	1.0988	3.3523	3.3523	4.3617	4.9696	4.3617		1.7763	1.7763	3.1933	3.6541	4.3617	3.6541	3.1933	4.3617
H10	2.5348	3.3523	1.0988	4.1009	3.3523	3.1933	4.3617	3.6541	1.7763		1.7763	4.3617	4.3617	4.9696	3.1933	3.6541	4.3617
H11	2.5348	3.3523	1.0988	3.3523	4.1009	3.6541	4.3617	3.1933	1.7763	1.7763		3.6541	3.1933	4.3617	4.3617	4.3617	4.9696
H12	2.5348	4.1009	3.3523	1.0988	3.3523	4.9696	4.3617	4.3617	3.1933	4.3617	3.6541		1.7763	1.7763	4.3617	3.1933	3.6541
H13	2.5348	3.3523	3.3523	1.0988	4.1009	4.3617	3.6541	3.1933	3.6541	4.3617	3.1933	1.7763		1.7763	4.9696	4.3617	4.3617
H14	2.5348	3.3523	4.1009	1.0988	3.3523	4.3617	3.1933	3.6541	4.3617	4.9696	4.3617	1.7763	1.7763		4.3617	3.6541	3.1933
H15	2.5348	3.3523	3.3523	4.1009	1.0988	3.1933	3.6541	4.3617	3.6541	3.1933	4.3617	4.3617	4.9696	4.3617		1.7763	1.7763
H16	2.5348	4.1009	3.3523	3.3523	1.0988	4.3617	4.3617	4.9696	3.1933	3.6541	4.3617	3.1933	4.3617	3.6541	1.7763		1.7763
H17	2.5348	3.3523	4.1009	3.3523	1.0988	3.6541	3.1933	4.3617	4.3617	4.3617	4.9696	3.6541	4.3617	3.1933	1.7763	1.7763

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.043	Si1	C2	H7	111.043
Si1	C2	H8	111.043	Si1	C3	H9	111.043
Si1	C3	H10	111.043	Si1	C3	H11	111.043
Si1	C4	H12	111.043	Si1	C4	H13	111.043
Si1	C4	H14	111.043	Si1	C5	H15	111.043
Si1	C5	H16	111.043	Si1	C5	H17	111.043
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	107.855	H6	C2	H8	107.855
H7	C2	H8	107.855	H9	C3	H10	107.855
H9	C3	H11	107.855	H10	C3	H11	107.855
H12	C4	H13	107.855	H12	C4	H14	107.855
H13	C4	H14	107.855	H15	C5	H16	107.855
H15	C5	H17	107.855	H16	C5	H17	107.855

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	Si	0.941
2	C	-0.720
3	C	-0.720
4	C	-0.720
5	C	-0.720
6	H	0.162
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162
15	H	0.162
16	H	0.162
17	H	0.162

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	-41.987	0.000	0.000
y	0.000	-41.987	0.000
z	0.000	0.000	-41.987

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	10.621	0.000	0.000
y	0.000	10.621	0.000
z	0.000	0.000	10.621

<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: B3LYP/CEP-121G

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/CEP-121G

States and conformations

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