CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-448.795748
Energy at 298.15K	-448.806732
Nuclear repulsion energy	243.446167

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 PBEPBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2942	0.00
2	A₁	1249	1235	0.00
3	A₁	564	558	0.00
4	A₂	153	152	0.00
5	E	3061	3026	0.00
5	E	3061	3026	0.00
6	E	1416	1400	0.00
6	E	1416	1400	0.00
7	E	812	802	0.00
7	E	812	802	0.00
8	E	175	173	0.00
8	E	175	173	0.00
9	T₁	3062	3027	0.00
9	T₁	3062	3027	0.00
9	T₁	3062	3027	0.00
10	T₁	1412	1396	0.00
10	T₁	1412	1396	0.00
10	T₁	1412	1396	0.00
11	T₁	672	665	0.00
11	T₁	672	665	0.00
11	T₁	672	665	0.00
12	T₁	154	153	0.00
12	T₁	154	153	0.00
12	T₁	154	153	0.00
13	T₂	3064	3029	37.70
13	T₂	3064	3029	37.70
13	T₂	3064	3029	37.70
14	T₂	2973	2940	15.64
14	T₂	2973	2940	15.64
14	T₂	2973	2940	15.64
15	T₂	1430	1414	12.14
15	T₂	1430	1414	12.14
15	T₂	1430	1414	12.14
16	T₂	1241	1227	40.35
16	T₂	1241	1227	40.35
16	T₂	1241	1227	40.35
17	T₂	864	854	122.76
17	T₂	864	854	122.76
17	T₂	864	854	122.76
18	T₂	681	673	13.12
18	T₂	681	673	13.12
18	T₂	681	673	13.12
19	T₂	210	207	2.93
19	T₂	210	207	2.93
19	T₂	210	207	2.93

Unscaled Zero Point Vibrational Energy (zpe) 31579.7 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 31219.7 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 PBEPBE/6-31+G**

A	B	C
0.10114	0.10114	0.10114

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.097	1.097	1.097
C3	-1.097	-1.097	1.097
C4	-1.097	1.097	-1.097
C5	1.097	-1.097	-1.097
H6	1.747	0.487	1.747
H7	1.747	1.747	0.487
H8	0.487	1.747	1.747
H9	-1.747	-1.747	0.487
H10	-0.487	-1.747	1.747
H11	-1.747	-0.487	1.747
H12	-1.747	0.487	-1.747
H13	-1.747	1.747	-0.487
H14	-0.487	1.747	-1.747
H15	1.747	-1.747	-0.487
H16	0.487	-1.747	-1.747
H17	1.747	-0.487	-1.747

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9001	1.9001	1.9001	1.9001	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186
C2	1.9001		3.1029	3.1029	3.1029	1.1036	1.1036	1.1036	4.0685	3.3200	3.3200	4.0685	3.3200	3.3200	3.3200	4.0685	3.3200
C3	1.9001	3.1029		3.1029	3.1029	3.3200	4.0685	3.3200	1.1036	1.1036	1.1036	3.3200	3.3200	4.0685	3.3200	3.3200	4.0685
C4	1.9001	3.1029	3.1029		3.1029	4.0685	3.3200	3.3200	3.3200	4.0685	3.3200	1.1036	1.1036	1.1036	4.0685	3.3200	3.3200
C5	1.9001	3.1029	3.1029	3.1029		3.3200	3.3200	4.0685	3.3200	3.3200	4.0685	3.3200	4.0685	3.3200	1.1036	1.1036	1.1036
H6	2.5186	1.1036	3.3200	4.0685	3.3200		1.7824	1.7824	4.3351	3.1598	3.6278	4.9422	4.3351	4.3351	3.1598	4.3351	3.6278
H7	2.5186	1.1036	4.0685	3.3200	3.3200	1.7824		1.7824	4.9422	4.3351	4.3351	4.3351	3.6278	3.1598	3.6278	4.3351	3.1598
H8	2.5186	1.1036	3.3200	3.3200	4.0685	1.7824	1.7824		4.3351	3.6278	3.1598	4.3351	3.1598	3.6278	4.3351	4.9422	4.3351
H9	2.5186	4.0685	1.1036	3.3200	3.3200	4.3351	4.9422	4.3351		1.7824	1.7824	3.1598	3.6278	4.3351	3.6278	3.1598	4.3351
H10	2.5186	3.3200	1.1036	4.0685	3.3200	3.1598	4.3351	3.6278	1.7824		1.7824	4.3351	4.3351	4.9422	3.1598	3.6278	4.3351
H11	2.5186	3.3200	1.1036	3.3200	4.0685	3.6278	4.3351	3.1598	1.7824	1.7824		3.6278	3.1598	4.3351	4.3351	4.3351	4.9422
H12	2.5186	4.0685	3.3200	1.1036	3.3200	4.9422	4.3351	4.3351	3.1598	4.3351	3.6278		1.7824	1.7824	4.3351	3.1598	3.6278
H13	2.5186	3.3200	3.3200	1.1036	4.0685	4.3351	3.6278	3.1598	3.6278	4.3351	3.1598	1.7824		1.7824	4.9422	4.3351	4.3351
H14	2.5186	3.3200	4.0685	1.1036	3.3200	4.3351	3.1598	3.6278	4.3351	4.9422	4.3351	1.7824	1.7824		4.3351	3.6278	3.1598
H15	2.5186	3.3200	3.3200	4.0685	1.1036	3.1598	3.6278	4.3351	3.6278	3.1598	4.3351	4.3351	4.9422	4.3351		1.7824	1.7824
H16	2.5186	4.0685	3.3200	3.3200	1.1036	4.3351	4.3351	4.9422	3.1598	3.6278	4.3351	3.1598	4.3351	3.6278	1.7824		1.7824
H17	2.5186	3.3200	4.0685	3.3200	1.1036	3.6278	3.1598	4.3351	4.3351	4.3351	4.9422	3.6278	4.3351	3.1598	1.7824	1.7824

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.177	Si1	C2	H7	111.177
Si1	C2	H8	111.177	Si1	C3	H9	111.177
Si1	C3	H10	111.177	Si1	C3	H11	111.177
Si1	C4	H12	111.177	Si1	C4	H13	111.177
Si1	C4	H14	111.177	Si1	C5	H15	111.177
Si1	C5	H16	111.177	Si1	C5	H17	111.177
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	107.713	H6	C2	H8	107.713
H7	C2	H8	107.713	H9	C3	H10	107.713
H9	C3	H11	107.713	H10	C3	H11	107.713
H12	C4	H13	107.713	H12	C4	H14	107.713
H13	C4	H14	107.713	H15	C5	H16	107.713
H15	C5	H17	107.713	H16	C5	H17	107.713

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.844
2	C	-0.757
3	C	-0.757
4	C	-0.757
5	C	-0.757
6	H	0.182
7	H	0.182
8	H	0.182
9	H	0.182
10	H	0.182
11	H	0.182
12	H	0.182
13	H	0.182
14	H	0.182
15	H	0.182
16	H	0.182
17	H	0.182

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	-42.888	0.000	0.000
y	0.000	-42.888	0.000
z	0.000	0.000	-42.888

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	11.559	0.000	0.000
y	0.000	11.559	0.000
z	0.000	0.000	11.559

<r²> (average value of r²) Å²

<r²>	189.560
(<r²>)^1/2	13.768

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

using model chemistry: PBEPBE/6-31+G**

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: PBEPBE/6-31+G**

States and conformations

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