CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-448.846163
Energy at 298.15K	-448.857212
Nuclear repulsion energy	243.992015

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2967	2940	0.00
2	A₁	1247	1235	0.00
3	A₁	569	564	0.00
4	A₂	154	152	0.00
5	E	3045	3017	0.00
5	E	3045	3017	0.00
6	E	1411	1398	0.00
6	E	1411	1398	0.00
7	E	811	803	0.00
7	E	811	803	0.00
8	E	176	175	0.00
8	E	176	175	0.00
9	T₁	3045	3017	0.00
9	T₁	3045	3017	0.00
9	T₁	3045	3017	0.00
10	T₁	1407	1394	0.00
10	T₁	1407	1394	0.00
10	T₁	1407	1394	0.00
11	T₁	674	668	0.00
11	T₁	674	668	0.00
11	T₁	674	668	0.00
12	T₁	157	155	0.00
12	T₁	157	155	0.00
12	T₁	157	155	0.00
13	T₂	3048	3020	38.30
13	T₂	3048	3020	38.30
13	T₂	3048	3020	38.30
14	T₂	2965	2938	10.49
14	T₂	2965	2938	10.49
14	T₂	2965	2938	10.49
15	T₂	1425	1412	8.02
15	T₂	1425	1412	8.02
15	T₂	1425	1412	8.02
16	T₂	1238	1227	35.95
16	T₂	1238	1227	35.95
16	T₂	1238	1227	35.95
17	T₂	862	855	127.86
17	T₂	862	855	127.86
17	T₂	862	855	127.86
18	T₂	683	676	11.36
18	T₂	683	676	11.36
18	T₂	683	676	11.36
19	T₂	213	211	2.45
19	T₂	213	211	2.45
19	T₂	213	211	2.45

Unscaled Zero Point Vibrational Energy (zpe) 31482.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 31196.3 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/6-311G**

A	B	C
0.10161	0.10161	0.10161

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.094	1.094	1.094
C3	-1.094	-1.094	1.094
C4	-1.094	1.094	-1.094
C5	1.094	-1.094	-1.094
H6	1.744	0.486	1.744
H7	1.744	1.744	0.486
H8	0.486	1.744	1.744
H9	-1.744	-1.744	0.486
H10	-0.486	-1.744	1.744
H11	-1.744	-0.486	1.744
H12	-1.744	0.486	-1.744
H13	-1.744	1.744	-0.486
H14	-0.486	1.744	-1.744
H15	1.744	-1.744	-0.486
H16	0.486	-1.744	-1.744
H17	1.744	-0.486	-1.744

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8955	1.8955	1.8955	1.8955	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134	2.5134
C2	1.8955		3.0953	3.0953	3.0953	1.1017	1.1017	1.1017	4.0595	3.3126	3.3126	4.0595	3.3126	3.3126	3.3126	4.0595	3.3126
C3	1.8955	3.0953		3.0953	3.0953	3.3126	4.0595	3.3126	1.1017	1.1017	1.1017	3.3126	3.3126	4.0595	3.3126	3.3126	4.0595
C4	1.8955	3.0953	3.0953		3.0953	4.0595	3.3126	3.3126	3.3126	4.0595	3.3126	1.1017	1.1017	1.1017	4.0595	3.3126	3.3126
C5	1.8955	3.0953	3.0953	3.0953		3.3126	3.3126	4.0595	3.3126	3.3126	4.0595	3.3126	4.0595	3.3126	1.1017	1.1017	1.1017
H6	2.5134	1.1017	3.3126	4.0595	3.3126		1.7790	1.7790	4.3262	3.1531	3.6203	4.9321	4.3262	4.3262	3.1531	4.3262	3.6203
H7	2.5134	1.1017	4.0595	3.3126	3.3126	1.7790		1.7790	4.9321	4.3262	4.3262	4.3262	3.6203	3.1531	3.6203	4.3262	3.1531
H8	2.5134	1.1017	3.3126	3.3126	4.0595	1.7790	1.7790		4.3262	3.6203	3.1531	4.3262	3.1531	3.6203	4.3262	4.9321	4.3262
H9	2.5134	4.0595	1.1017	3.3126	3.3126	4.3262	4.9321	4.3262		1.7790	1.7790	3.1531	3.6203	4.3262	3.6203	3.1531	4.3262
H10	2.5134	3.3126	1.1017	4.0595	3.3126	3.1531	4.3262	3.6203	1.7790		1.7790	4.3262	4.3262	4.9321	3.1531	3.6203	4.3262
H11	2.5134	3.3126	1.1017	3.3126	4.0595	3.6203	4.3262	3.1531	1.7790	1.7790		3.6203	3.1531	4.3262	4.3262	4.3262	4.9321
H12	2.5134	4.0595	3.3126	1.1017	3.3126	4.9321	4.3262	4.3262	3.1531	4.3262	3.6203		1.7790	1.7790	4.3262	3.1531	3.6203
H13	2.5134	3.3126	3.3126	1.1017	4.0595	4.3262	3.6203	3.1531	3.6203	4.3262	3.1531	1.7790		1.7790	4.9321	4.3262	4.3262
H14	2.5134	3.3126	4.0595	1.1017	3.3126	4.3262	3.1531	3.6203	4.3262	4.9321	4.3262	1.7790	1.7790		4.3262	3.6203	3.1531
H15	2.5134	3.3126	3.3126	4.0595	1.1017	3.1531	3.6203	4.3262	3.6203	3.1531	4.3262	4.3262	4.9321	4.3262		1.7790	1.7790
H16	2.5134	4.0595	3.3126	3.3126	1.1017	4.3262	4.3262	4.9321	3.1531	3.6203	4.3262	3.1531	4.3262	3.6203	1.7790		1.7790
H17	2.5134	3.3126	4.0595	3.3126	1.1017	3.6203	3.1531	4.3262	4.3262	4.3262	4.9321	3.6203	4.3262	3.1531	1.7790	1.7790

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.207	Si1	C2	H7	111.207
Si1	C2	H8	111.207	Si1	C3	H9	111.207
Si1	C3	H10	111.207	Si1	C3	H11	111.207
Si1	C4	H12	111.207	Si1	C4	H13	111.207
Si1	C4	H14	111.207	Si1	C5	H15	111.207
Si1	C5	H16	111.207	Si1	C5	H17	111.207
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	107.681	H6	C2	H8	107.681
H7	C2	H8	107.681	H9	C3	H10	107.681
H9	C3	H11	107.681	H10	C3	H11	107.681
H12	C4	H13	107.681	H12	C4	H14	107.681
H13	C4	H14	107.681	H15	C5	H16	107.681
H15	C5	H17	107.681	H16	C5	H17	107.681

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.893
2	C	-0.629
3	C	-0.629
4	C	-0.629
5	C	-0.629
6	H	0.135
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135
11	H	0.135
12	H	0.135
13	H	0.135
14	H	0.135
15	H	0.135
16	H	0.135
17	H	0.135

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	-42.552	0.000	0.000
y	0.000	-42.552	0.000
z	0.000	0.000	-42.552

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	10.870	0.000	0.000
y	0.000	10.870	0.000
z	0.000	0.000	10.870

<r²> (average value of r²) Å²

<r²>	188.614
(<r²>)^1/2	13.734

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

using model chemistry: PBEPBE/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: PBEPBE/6-311G**

States and conformations

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