CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-449.197500
Energy at 298.15K	-449.208782
Nuclear repulsion energy	245.536692

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 mPW1PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3049	2910	0.00
2	A₁	1321	1261	0.00
3	A₁	591	564	0.00
4	A₂	156	149	0.00
5	E	3124	2982	0.00
5	E	3124	2982	0.00
6	E	1481	1414	0.00
6	E	1481	1414	0.00
7	E	845	807	0.00
7	E	845	807	0.00
8	E	179	171	0.00
8	E	179	171	0.00
9	T₁	3125	2982	0.00
9	T₁	3125	2982	0.00
9	T₁	3125	2982	0.00
10	T₁	1477	1410	0.00
10	T₁	1477	1410	0.00
10	T₁	1477	1410	0.00
11	T₁	701	669	0.00
11	T₁	701	669	0.00
11	T₁	701	669	0.00
12	T₁	164	156	0.00
12	T₁	164	156	0.00
12	T₁	164	156	0.00
13	T₂	3128	2985	46.53
13	T₂	3128	2985	46.53
13	T₂	3128	2985	46.53
14	T₂	3046	2907	12.05
14	T₂	3046	2907	12.05
14	T₂	3046	2907	12.05
15	T₂	1496	1428	11.43
15	T₂	1496	1428	11.43
15	T₂	1496	1428	11.43
16	T₂	1311	1251	46.90
16	T₂	1311	1251	46.90
16	T₂	1311	1251	46.90
17	T₂	902	861	138.53
17	T₂	902	861	138.53
17	T₂	902	861	138.53
18	T₂	708	676	11.81
18	T₂	708	676	11.81
18	T₂	708	676	11.81
19	T₂	221	211	2.80
19	T₂	221	211	2.80
19	T₂	221	211	2.80

Unscaled Zero Point Vibrational Energy (zpe) 32604.7 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 31117.9 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 mPW1PW91/6-311G*

A	B	C
0.10286	0.10286	0.10286

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.087	1.087	1.087
C3	-1.087	-1.087	1.087
C4	-1.087	1.087	-1.087
C5	1.087	-1.087	-1.087
H6	1.734	0.488	1.734
H7	1.734	1.734	0.488
H8	0.488	1.734	1.734
H9	-1.734	-1.734	0.488
H10	-0.488	-1.734	1.734
H11	-1.734	-0.488	1.734
H12	-1.734	0.488	-1.734
H13	-1.734	1.734	-0.488
H14	-0.488	1.734	-1.734
H15	1.734	-1.734	-0.488
H16	0.488	-1.734	-1.734
H17	1.734	-0.488	-1.734

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8832	1.8832	1.8832	1.8832	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004	2.5004
C2	1.8832		3.0753	3.0753	3.0753	1.0934	1.0934	1.0934	4.0347	3.2954	3.2954	4.0347	3.2954	3.2954	3.2954	4.0347	3.2954
C3	1.8832	3.0753		3.0753	3.0753	3.2954	4.0347	3.2954	1.0934	1.0934	1.0934	3.2954	3.2954	4.0347	3.2954	3.2954	4.0347
C4	1.8832	3.0753	3.0753		3.0753	4.0347	3.2954	3.2954	3.2954	4.0347	3.2954	1.0934	1.0934	1.0934	4.0347	3.2954	3.2954
C5	1.8832	3.0753	3.0753	3.0753		3.2954	3.2954	4.0347	3.2954	3.2954	4.0347	3.2954	4.0347	3.2954	1.0934	1.0934	1.0934
H6	2.5004	1.0934	3.2954	4.0347	3.2954		1.7619	1.7619	4.3032	3.1426	3.6028	4.9046	4.3032	4.3032	3.1426	4.3032	3.6028
H7	2.5004	1.0934	4.0347	3.2954	3.2954	1.7619		1.7619	4.9046	4.3032	4.3032	4.3032	3.6028	3.1426	3.6028	4.3032	3.1426
H8	2.5004	1.0934	3.2954	3.2954	4.0347	1.7619	1.7619		4.3032	3.6028	3.1426	4.3032	3.1426	3.6028	4.3032	4.9046	4.3032
H9	2.5004	4.0347	1.0934	3.2954	3.2954	4.3032	4.9046	4.3032		1.7619	1.7619	3.1426	3.6028	4.3032	3.6028	3.1426	4.3032
H10	2.5004	3.2954	1.0934	4.0347	3.2954	3.1426	4.3032	3.6028	1.7619		1.7619	4.3032	4.3032	4.9046	3.1426	3.6028	4.3032
H11	2.5004	3.2954	1.0934	3.2954	4.0347	3.6028	4.3032	3.1426	1.7619	1.7619		3.6028	3.1426	4.3032	4.3032	4.3032	4.9046
H12	2.5004	4.0347	3.2954	1.0934	3.2954	4.9046	4.3032	4.3032	3.1426	4.3032	3.6028		1.7619	1.7619	4.3032	3.1426	3.6028
H13	2.5004	3.2954	3.2954	1.0934	4.0347	4.3032	3.6028	3.1426	3.6028	4.3032	3.1426	1.7619		1.7619	4.9046	4.3032	4.3032
H14	2.5004	3.2954	4.0347	1.0934	3.2954	4.3032	3.1426	3.6028	4.3032	4.9046	4.3032	1.7619	1.7619		4.3032	3.6028	3.1426
H15	2.5004	3.2954	3.2954	4.0347	1.0934	3.1426	3.6028	4.3032	3.6028	3.1426	4.3032	4.3032	4.9046	4.3032		1.7619	1.7619
H16	2.5004	4.0347	3.2954	3.2954	1.0934	4.3032	4.3032	4.9046	3.1426	3.6028	4.3032	3.1426	4.3032	3.6028	1.7619		1.7619
H17	2.5004	3.2954	4.0347	3.2954	1.0934	3.6028	3.1426	4.3032	4.3032	4.3032	4.9046	3.6028	4.3032	3.1426	1.7619	1.7619

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.508	Si1	C2	H7	111.508
Si1	C2	H8	111.508	Si1	C3	H9	111.508
Si1	C3	H10	111.508	Si1	C3	H11	111.508
Si1	C4	H12	111.508	Si1	C4	H13	111.508
Si1	C4	H14	111.508	Si1	C5	H15	111.508
Si1	C5	H16	111.508	Si1	C5	H17	111.508
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	107.359	H6	C2	H8	107.359
H7	C2	H8	107.359	H9	C3	H10	107.359
H9	C3	H11	107.359	H10	C3	H11	107.359
H12	C4	H13	107.359	H12	C4	H14	107.359
H13	C4	H14	107.359	H15	C5	H16	107.359
H15	C5	H17	107.359	H16	C5	H17	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	Si	1.281
2	C	-1.017
3	C	-1.017
4	C	-1.017
5	C	-1.017
6	H	0.232
7	H	0.232
8	H	0.232
9	H	0.232
10	H	0.232
11	H	0.232
12	H	0.232
13	H	0.232
14	H	0.232
15	H	0.232
16	H	0.232
17	H	0.232

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	-42.261	0.000	0.000
y	0.000	-42.261	0.000
z	0.000	0.000	-42.261

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	10.150	0.000	0.000
y	0.000	10.150	0.000
z	0.000	0.000	10.150

<r²> (average value of r²) Å²

<r²>	186.535
(<r²>)^1/2	13.658

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

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