CCCBDB calculation results Page

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

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-447.316724
Energy at 298.15K	-447.328378
Nuclear repulsion energy	242.706609

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	2874	0.00
2	A₁	1479	1335	0.00
3	A₁	585	529	0.00
4	A₂	136	122	0.00
5	E	3260	2944	0.00
5	E	3260	2944	0.00
6	E	1615	1458	0.00
6	E	1615	1458	0.00
7	E	956	863	0.00
7	E	956	863	0.00
8	E	190	171	0.00
8	E	190	171	0.00
9	T₁	3260	2944	0.00
9	T₁	3260	2944	0.00
9	T₁	3260	2944	0.00
10	T₁	1611	1455	0.00
10	T₁	1611	1455	0.00
10	T₁	1611	1455	0.00
11	T₁	813	734	0.00
11	T₁	813	734	0.00
11	T₁	813	734	0.00
12	T₁	157	142	0.00
12	T₁	157	142	0.00
12	T₁	157	142	0.00
13	T₂	3264	2947	59.35
13	T₂	3264	2947	59.35
13	T₂	3264	2947	59.35
14	T₂	3180	2872	21.69
14	T₂	3180	2872	21.69
14	T₂	3180	2872	21.69
15	T₂	1628	1470	15.31
15	T₂	1628	1470	15.31
15	T₂	1628	1470	15.31
16	T₂	1463	1321	51.94
16	T₂	1463	1321	51.94
16	T₂	1463	1321	51.94
17	T₂	1012	913	155.44
17	T₂	1012	913	155.44
17	T₂	1012	913	155.44
18	T₂	725	655	21.60
18	T₂	725	655	21.60
18	T₂	725	655	21.60
19	T₂	241	218	5.81
19	T₂	241	218	5.81
19	T₂	241	218	5.81

Unscaled Zero Point Vibrational Energy (zpe) 34741.9 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 31368.5 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 HF/6-31G

A	B	C
0.09983	0.09983	0.09983

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

Geometric Data calculated at HF/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.107	1.107	1.107
C3	-1.107	-1.107	1.107
C4	-1.107	1.107	-1.107
C5	1.107	-1.107	-1.107
H6	1.745	0.504	1.745
H7	1.745	1.745	0.504
H8	0.504	1.745	1.745
H9	-1.745	-1.745	0.504
H10	-0.504	-1.745	1.745
H11	-1.745	-0.504	1.745
H12	-1.745	0.504	-1.745
H13	-1.745	1.745	-0.504
H14	-0.504	1.745	-1.745
H15	1.745	-1.745	-0.504
H16	0.504	-1.745	-1.745
H17	1.745	-0.504	-1.745

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9178	1.9178	1.9178	1.9178	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193	2.5193
C2	1.9178		3.1318	3.1318	3.1318	1.0854	1.0854	1.0854	4.0790	3.3379	3.3379	4.0790	3.3379	3.3379	3.3379	4.0790	3.3379
C3	1.9178	3.1318		3.1318	3.1318	3.3379	4.0790	3.3379	1.0854	1.0854	1.0854	3.3379	3.3379	4.0790	3.3379	3.3379	4.0790
C4	1.9178	3.1318	3.1318		3.1318	4.0790	3.3379	3.3379	3.3379	4.0790	3.3379	1.0854	1.0854	1.0854	4.0790	3.3379	3.3379
C5	1.9178	3.1318	3.1318	3.1318		3.3379	3.3379	4.0790	3.3379	3.3379	4.0790	3.3379	4.0790	3.3379	1.0854	1.0854	1.0854
H6	2.5193	1.0854	3.3379	4.0790	3.3379		1.7552	1.7552	4.3343	3.1814	3.6335	4.9366	4.3343	4.3343	3.1814	4.3343	3.6335
H7	2.5193	1.0854	4.0790	3.3379	3.3379	1.7552		1.7552	4.9366	4.3343	4.3343	4.3343	3.6335	3.1814	3.6335	4.3343	3.1814
H8	2.5193	1.0854	3.3379	3.3379	4.0790	1.7552	1.7552		4.3343	3.6335	3.1814	4.3343	3.1814	3.6335	4.3343	4.9366	4.3343
H9	2.5193	4.0790	1.0854	3.3379	3.3379	4.3343	4.9366	4.3343		1.7552	1.7552	3.1814	3.6335	4.3343	3.6335	3.1814	4.3343
H10	2.5193	3.3379	1.0854	4.0790	3.3379	3.1814	4.3343	3.6335	1.7552		1.7552	4.3343	4.3343	4.9366	3.1814	3.6335	4.3343
H11	2.5193	3.3379	1.0854	3.3379	4.0790	3.6335	4.3343	3.1814	1.7552	1.7552		3.6335	3.1814	4.3343	4.3343	4.3343	4.9366
H12	2.5193	4.0790	3.3379	1.0854	3.3379	4.9366	4.3343	4.3343	3.1814	4.3343	3.6335		1.7552	1.7552	4.3343	3.1814	3.6335
H13	2.5193	3.3379	3.3379	1.0854	4.0790	4.3343	3.6335	3.1814	3.6335	4.3343	3.1814	1.7552		1.7552	4.9366	4.3343	4.3343
H14	2.5193	3.3379	4.0790	1.0854	3.3379	4.3343	3.1814	3.6335	4.3343	4.9366	4.3343	1.7552	1.7552		4.3343	3.6335	3.1814
H15	2.5193	3.3379	3.3379	4.0790	1.0854	3.1814	3.6335	4.3343	3.6335	3.1814	4.3343	4.3343	4.9366	4.3343		1.7552	1.7552
H16	2.5193	4.0790	3.3379	3.3379	1.0854	4.3343	4.3343	4.9366	3.1814	3.6335	4.3343	3.1814	4.3343	3.6335	1.7552		1.7552
H17	2.5193	3.3379	4.0790	3.3379	1.0854	3.6335	3.1814	4.3343	4.3343	4.3343	4.9366	3.6335	4.3343	3.1814	1.7552	1.7552

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.983	Si1	C2	H7	110.983
Si1	C2	H8	110.983	Si1	C3	H9	110.983
Si1	C3	H10	110.983	Si1	C3	H11	110.983
Si1	C4	H12	110.983	Si1	C4	H13	110.983
Si1	C4	H14	110.983	Si1	C5	H15	110.983
Si1	C5	H16	110.983	Si1	C5	H17	110.983
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	107.918	H6	C2	H8	107.918
H7	C2	H8	107.918	H9	C3	H10	107.918
H9	C3	H11	107.918	H10	C3	H11	107.918
H12	C4	H13	107.918	H12	C4	H14	107.918
H13	C4	H14	107.918	H15	C5	H16	107.918
H15	C5	H17	107.918	H16	C5	H17	107.918

Electronic energy levels

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

Number	Element	Mulliken
1	Si	1.442
2	C	-0.864
3	C	-0.864
4	C	-0.864
5	C	-0.864
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	-43.386	0.000	0.000
y	0.000	-43.386	0.000
z	0.000	0.000	-43.386

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	9.082	0.000	0.000
y	0.000	9.082	0.000
z	0.000	0.000	9.082

<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: HF/6-31G

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: HF/6-31G

States and conformations

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