CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-33.739509
Energy at 298.15K	-33.750601
Nuclear repulsion energy	99.465203

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-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3027	2923	0.00
2	A₁	1310	1265	0.00
3	A₁	573	554	0.00
4	A₂	154	149	0.00
5	E	3099	2993	0.00
5	E	3099	2993	0.00
6	E	1471	1420	0.00
6	E	1471	1420	0.00
7	E	829	800	0.00
7	E	829	800	0.00
8	E	177	171	0.00
8	E	177	171	0.00
9	T₁	3099	2993	0.00
9	T₁	3099	2993	0.00
9	T₁	3099	2993	0.00
10	T₁	1468	1418	0.00
10	T₁	1468	1418	0.00
10	T₁	1468	1418	0.00
11	T₁	683	659	0.00
11	T₁	683	659	0.00
11	T₁	683	659	0.00
12	T₁	158	153	0.00
12	T₁	158	153	0.00
12	T₁	158	153	0.00
13	T₂	3104	2997	82.96
13	T₂	3104	2997	82.96
13	T₂	3104	2997	82.96
14	T₂	3022	2919	14.62
14	T₂	3022	2919	14.62
14	T₂	3022	2919	14.62
15	T₂	1484	1433	10.56
15	T₂	1484	1433	10.56
15	T₂	1484	1433	10.56
16	T₂	1301	1257	43.80
16	T₂	1301	1257	43.80
16	T₂	1301	1257	43.80
17	T₂	886	855	136.11
17	T₂	886	855	136.11
17	T₂	886	855	136.11
18	T₂	691	667	11.45
18	T₂	691	667	11.45
18	T₂	691	667	11.45
19	T₂	217	209	3.15
19	T₂	217	209	3.15
19	T₂	217	209	3.15

Unscaled Zero Point Vibrational Energy (zpe) 32276.9 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 31169.8 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 B3LYP/CEP-31G*

A	B	C
0.10050	0.10050	0.10050

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.101	1.101	1.101
C3	-1.101	-1.101	1.101
C4	-1.101	1.101	-1.101
C5	1.101	-1.101	-1.101
H6	1.752	0.491	1.752
H7	1.752	1.752	0.491
H8	0.491	1.752	1.752
H9	-1.752	-1.752	0.491
H10	-0.491	-1.752	1.752
H11	-1.752	-0.491	1.752
H12	-1.752	0.491	-1.752
H13	-1.752	1.752	-0.491
H14	-0.491	1.752	-1.752
H15	1.752	-1.752	-0.491
H16	0.491	-1.752	-1.752
H17	1.752	-0.491	-1.752

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9062	1.9062	1.9062	1.9062	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266	2.5266
C2	1.9062		3.1128	3.1128	3.1128	1.1051	1.1051	1.1051	4.0805	3.3314	3.3314	4.0805	3.3314	3.3314	3.3314	4.0805	3.3314
C3	1.9062	3.1128		3.1128	3.1128	3.3314	4.0805	3.3314	1.1051	1.1051	1.1051	3.3314	3.3314	4.0805	3.3314	3.3314	4.0805
C4	1.9062	3.1128	3.1128		3.1128	4.0805	3.3314	3.3314	3.3314	4.0805	3.3314	1.1051	1.1051	1.1051	4.0805	3.3314	3.3314
C5	1.9062	3.1128	3.1128	3.1128		3.3314	3.3314	4.0805	3.3314	3.3314	4.0805	3.3314	4.0805	3.3314	1.1051	1.1051	1.1051
H6	2.5266	1.1051	3.3314	4.0805	3.3314		1.7837	1.7837	4.3485	3.1730	3.6400	4.9568	4.3485	4.3485	3.1730	4.3485	3.6400
H7	2.5266	1.1051	4.0805	3.3314	3.3314	1.7837		1.7837	4.9568	4.3485	4.3485	4.3485	3.6400	3.1730	3.6400	4.3485	3.1730
H8	2.5266	1.1051	3.3314	3.3314	4.0805	1.7837	1.7837		4.3485	3.6400	3.1730	4.3485	3.1730	3.6400	4.3485	4.9568	4.3485
H9	2.5266	4.0805	1.1051	3.3314	3.3314	4.3485	4.9568	4.3485		1.7837	1.7837	3.1730	3.6400	4.3485	3.6400	3.1730	4.3485
H10	2.5266	3.3314	1.1051	4.0805	3.3314	3.1730	4.3485	3.6400	1.7837		1.7837	4.3485	4.3485	4.9568	3.1730	3.6400	4.3485
H11	2.5266	3.3314	1.1051	3.3314	4.0805	3.6400	4.3485	3.1730	1.7837	1.7837		3.6400	3.1730	4.3485	4.3485	4.3485	4.9568
H12	2.5266	4.0805	3.3314	1.1051	3.3314	4.9568	4.3485	4.3485	3.1730	4.3485	3.6400		1.7837	1.7837	4.3485	3.1730	3.6400
H13	2.5266	3.3314	3.3314	1.1051	4.0805	4.3485	3.6400	3.1730	3.6400	4.3485	3.1730	1.7837		1.7837	4.9568	4.3485	4.3485
H14	2.5266	3.3314	4.0805	1.1051	3.3314	4.3485	3.1730	3.6400	4.3485	4.9568	4.3485	1.7837	1.7837		4.3485	3.6400	3.1730
H15	2.5266	3.3314	3.3314	4.0805	1.1051	3.1730	3.6400	4.3485	3.6400	3.1730	4.3485	4.3485	4.9568	4.3485		1.7837	1.7837
H16	2.5266	4.0805	3.3314	3.3314	1.1051	4.3485	4.3485	4.9568	3.1730	3.6400	4.3485	3.1730	4.3485	3.6400	1.7837		1.7837
H17	2.5266	3.3314	4.0805	3.3314	1.1051	3.6400	3.1730	4.3485	4.3485	4.3485	4.9568	3.6400	4.3485	3.1730	1.7837	1.7837

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.275	Si1	C2	H7	111.275
Si1	C2	H8	111.275	Si1	C3	H9	111.275
Si1	C3	H10	111.275	Si1	C3	H11	111.275
Si1	C4	H12	111.275	Si1	C4	H13	111.275
Si1	C4	H14	111.275	Si1	C5	H15	111.275
Si1	C5	H16	111.275	Si1	C5	H17	111.275
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	107.609	H6	C2	H8	107.609
H7	C2	H8	107.609	H9	C3	H10	107.609
H9	C3	H11	107.609	H10	C3	H11	107.609
H12	C4	H13	107.609	H12	C4	H14	107.609
H13	C4	H14	107.609	H15	C5	H16	107.609
H15	C5	H17	107.609	H16	C5	H17	107.609

Electronic energy levels

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

Number	Element	Mulliken
1	Si	-0.130
2	C	-0.471
3	C	-0.471
4	C	-0.471
5	C	-0.471
6	H	0.168
7	H	0.168
8	H	0.168
9	H	0.168
10	H	0.168
11	H	0.168
12	H	0.168
13	H	0.168
14	H	0.168
15	H	0.168
16	H	0.168
17	H	0.168

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	-40.643	0.000	0.000
y	0.000	-40.643	0.000
z	0.000	0.000	-40.643

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	9.625	0.000	0.000
y	0.000	9.625	0.000
z	0.000	0.000	9.625

<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-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/CEP-31G*

States and conformations

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