CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVTZ

	hartrees
Energy at 0K	-449.181236
Energy at 298.15K	-449.192487
Nuclear repulsion energy	245.331348

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 B3PW91/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3032	2916	0.00
2	A₁	1282	1233	0.00
3	A₁	583	561	0.00
4	A₂	155	149	0.00
5	E	3109	2989	0.00
5	E	3109	2989	0.00
6	E	1452	1396	0.00
6	E	1452	1396	0.00
7	E	829	797	0.00
7	E	829	797	0.00
8	E	180	173	0.00
8	E	180	173	0.00
9	T₁	3109	2990	0.00
9	T₁	3109	2990	0.00
9	T₁	3109	2990	0.00
10	T₁	1448	1393	0.00
10	T₁	1448	1393	0.00
10	T₁	1448	1393	0.00
11	T₁	689	662	0.00
11	T₁	689	662	0.00
11	T₁	689	662	0.00
12	T₁	162	156	0.00
12	T₁	162	156	0.00
12	T₁	162	156	0.00
13	T₂	3112	2993	34.89
13	T₂	3112	2993	34.89
13	T₂	3112	2993	34.89
14	T₂	3030	2914	9.70
14	T₂	3030	2914	9.70
14	T₂	3030	2914	9.70
15	T₂	1465	1408	5.86
15	T₂	1465	1408	5.86
15	T₂	1465	1408	5.86
16	T₂	1275	1226	33.36
16	T₂	1275	1226	33.36
16	T₂	1275	1226	33.36
17	T₂	880	846	125.51
17	T₂	880	846	125.51
17	T₂	880	846	125.51
18	T₂	698	671	14.11
18	T₂	698	671	14.11
18	T₂	698	671	14.11
19	T₂	224	215	2.75
19	T₂	224	215	2.75
19	T₂	224	215	2.75

Unscaled Zero Point Vibrational Energy (zpe) 32233.6 cm^-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 30995.9 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 B3PW91/cc-pVTZ

A	B	C
0.10262	0.10262	0.10262

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

Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.089	1.089	1.089
C3	-1.089	-1.089	1.089
C4	-1.089	1.089	-1.089
C5	1.089	-1.089	-1.089
H6	1.733	0.486	1.733
H7	1.733	1.733	0.486
H8	0.486	1.733	1.733
H9	-1.733	-1.733	0.486
H10	-0.486	-1.733	1.733
H11	-1.733	-0.486	1.733
H12	-1.733	0.486	-1.733
H13	-1.733	1.733	-0.486
H14	-0.486	1.733	-1.733
H15	1.733	-1.733	-0.486
H16	0.486	-1.733	-1.733
H17	1.733	-0.486	-1.733

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8869	1.8869	1.8869	1.8869	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987	2.4987
C2	1.8869		3.0812	3.0812	3.0812	1.0925	1.0925	1.0925	4.0371	3.2957	3.2957	4.0371	3.2957	3.2957	3.2957	4.0371	3.2957
C3	1.8869	3.0812		3.0812	3.0812	3.2957	4.0371	3.2957	1.0925	1.0925	1.0925	3.2957	3.2957	4.0371	3.2957	3.2957	4.0371
C4	1.8869	3.0812	3.0812		3.0812	4.0371	3.2957	3.2957	3.2957	4.0371	3.2957	1.0925	1.0925	1.0925	4.0371	3.2957	3.2957
C5	1.8869	3.0812	3.0812	3.0812		3.2957	3.2957	4.0371	3.2957	3.2957	4.0371	3.2957	4.0371	3.2957	1.0925	1.0925	1.0925
H6	2.4987	1.0925	3.2957	4.0371	3.2957		1.7644	1.7644	4.3005	3.1377	3.5998	4.9021	4.3005	4.3005	3.1377	4.3005	3.5998
H7	2.4987	1.0925	4.0371	3.2957	3.2957	1.7644		1.7644	4.9021	4.3005	4.3005	4.3005	3.5998	3.1377	3.5998	4.3005	3.1377
H8	2.4987	1.0925	3.2957	3.2957	4.0371	1.7644	1.7644		4.3005	3.5998	3.1377	4.3005	3.1377	3.5998	4.3005	4.9021	4.3005
H9	2.4987	4.0371	1.0925	3.2957	3.2957	4.3005	4.9021	4.3005		1.7644	1.7644	3.1377	3.5998	4.3005	3.5998	3.1377	4.3005
H10	2.4987	3.2957	1.0925	4.0371	3.2957	3.1377	4.3005	3.5998	1.7644		1.7644	4.3005	4.3005	4.9021	3.1377	3.5998	4.3005
H11	2.4987	3.2957	1.0925	3.2957	4.0371	3.5998	4.3005	3.1377	1.7644	1.7644		3.5998	3.1377	4.3005	4.3005	4.3005	4.9021
H12	2.4987	4.0371	3.2957	1.0925	3.2957	4.9021	4.3005	4.3005	3.1377	4.3005	3.5998		1.7644	1.7644	4.3005	3.1377	3.5998
H13	2.4987	3.2957	3.2957	1.0925	4.0371	4.3005	3.5998	3.1377	3.5998	4.3005	3.1377	1.7644		1.7644	4.9021	4.3005	4.3005
H14	2.4987	3.2957	4.0371	1.0925	3.2957	4.3005	3.1377	3.5998	4.3005	4.9021	4.3005	1.7644	1.7644		4.3005	3.5998	3.1377
H15	2.4987	3.2957	3.2957	4.0371	1.0925	3.1377	3.5998	4.3005	3.5998	3.1377	4.3005	4.3005	4.9021	4.3005		1.7644	1.7644
H16	2.4987	4.0371	3.2957	3.2957	1.0925	4.3005	4.3005	4.9021	3.1377	3.5998	4.3005	3.1377	4.3005	3.5998	1.7644		1.7644
H17	2.4987	3.2957	4.0371	3.2957	1.0925	3.5998	3.1377	4.3005	4.3005	4.3005	4.9021	3.5998	4.3005	3.1377	1.7644	1.7644

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.182	Si1	C2	H7	111.182
Si1	C2	H8	111.182	Si1	C3	H9	111.182
Si1	C3	H10	111.182	Si1	C3	H11	111.182
Si1	C4	H12	111.182	Si1	C4	H13	111.182
Si1	C4	H14	111.182	Si1	C5	H15	111.182
Si1	C5	H16	111.182	Si1	C5	H17	111.182
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	107.708	H6	C2	H8	107.708
H7	C2	H8	107.708	H9	C3	H10	107.708
H9	C3	H11	107.708	H10	C3	H11	107.708
H12	C4	H13	107.708	H12	C4	H14	107.708
H13	C4	H14	107.708	H15	C5	H16	107.708
H15	C5	H17	107.708	H16	C5	H17	107.708

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Si	0.410
2	C	-0.381
3	C	-0.381
4	C	-0.381
5	C	-0.381
6	H	0.093
7	H	0.093
8	H	0.093
9	H	0.093
10	H	0.093
11	H	0.093
12	H	0.093
13	H	0.093
14	H	0.093
15	H	0.093
16	H	0.093
17	H	0.093

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	-42.081	0.000	0.000
y	0.000	-42.081	0.000
z	0.000	0.000	-42.081

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	11.010	0.000	0.000
y	0.000	11.010	0.000
z	0.000	0.000	11.010

<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: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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