CCCBDB calculation results Page

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

Energy calculated at B1B95/6-31+G**

	hartrees
Energy at 0K	-449.105632
Energy at 298.15K	-449.116781
Nuclear repulsion energy	245.474491

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 B1B95/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3054	2921	0.00
2	A₁	1292	1236	0.00
3	A₁	585	560	0.00
4	A₂	152	145	0.00
5	E	3141	3004	0.00
5	E	3141	3004	0.00
6	E	1457	1394	0.00
6	E	1457	1394	0.00
7	E	830	794	0.00
7	E	830	794	0.00
8	E	177	170	0.00
8	E	177	170	0.00
9	T₁	3141	3005	0.00
9	T₁	3141	3005	0.00
9	T₁	3141	3005	0.00
10	T₁	1453	1390	0.00
10	T₁	1453	1390	0.00
10	T₁	1453	1390	0.00
11	T₁	685	655	0.00
11	T₁	685	655	0.00
11	T₁	685	655	0.00
12	T₁	159	152	0.00
12	T₁	159	152	0.00
12	T₁	159	152	0.00
13	T₂	3144	3007	37.78
13	T₂	3144	3007	37.78
13	T₂	3144	3007	37.78
14	T₂	3052	2919	13.70
14	T₂	3052	2919	13.70
14	T₂	3052	2919	13.70
15	T₂	1471	1407	11.64
15	T₂	1471	1407	11.64
15	T₂	1471	1407	11.64
16	T₂	1284	1228	45.39
16	T₂	1284	1228	45.39
16	T₂	1284	1228	45.39
17	T₂	886	848	129.07
17	T₂	886	848	129.07
17	T₂	886	848	129.07
18	T₂	702	672	12.72
18	T₂	702	672	12.72
18	T₂	702	672	12.72
19	T₂	215	206	3.33
19	T₂	215	206	3.33
19	T₂	215	206	3.33

Unscaled Zero Point Vibrational Energy (zpe) 32432.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 31024.4 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 B1B95/6-31+G**

A	B	C
0.10282	0.10282	0.10282

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

Geometric Data calculated at B1B95/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.088	1.088	1.088
C3	-1.088	-1.088	1.088
C4	-1.088	1.088	-1.088
C5	1.088	-1.088	-1.088
H6	1.733	0.483	1.733
H7	1.733	1.733	0.483
H8	0.483	1.733	1.733
H9	-1.733	-1.733	0.483
H10	-0.483	-1.733	1.733
H11	-1.733	-0.483	1.733
H12	-1.733	0.483	-1.733
H13	-1.733	1.733	-0.483
H14	-0.483	1.733	-1.733
H15	1.733	-1.733	-0.483
H16	0.483	-1.733	-1.733
H17	1.733	-0.483	-1.733

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8846	1.8846	1.8846	1.8846	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978
C2	1.8846		3.0775	3.0775	3.0775	1.0942	1.0942	1.0942	4.0349	3.2928	3.2928	4.0349	3.2928	3.2928	3.2928	4.0349	3.2928
C3	1.8846	3.0775		3.0775	3.0775	3.2928	4.0349	3.2928	1.0942	1.0942	1.0942	3.2928	3.2928	4.0349	3.2928	3.2928	4.0349
C4	1.8846	3.0775	3.0775		3.0775	4.0349	3.2928	3.2928	3.2928	4.0349	3.2928	1.0942	1.0942	1.0942	4.0349	3.2928	3.2928
C5	1.8846	3.0775	3.0775	3.0775		3.2928	3.2928	4.0349	3.2928	3.2928	4.0349	3.2928	4.0349	3.2928	1.0942	1.0942	1.0942
H6	2.4978	1.0942	3.2928	4.0349	3.2928		1.7670	1.7670	4.2993	3.1342	3.5980	4.9012	4.2993	4.2993	3.1342	4.2993	3.5980
H7	2.4978	1.0942	4.0349	3.2928	3.2928	1.7670		1.7670	4.9012	4.2993	4.2993	4.2993	3.5980	3.1342	3.5980	4.2993	3.1342
H8	2.4978	1.0942	3.2928	3.2928	4.0349	1.7670	1.7670		4.2993	3.5980	3.1342	4.2993	3.1342	3.5980	4.2993	4.9012	4.2993
H9	2.4978	4.0349	1.0942	3.2928	3.2928	4.2993	4.9012	4.2993		1.7670	1.7670	3.1342	3.5980	4.2993	3.5980	3.1342	4.2993
H10	2.4978	3.2928	1.0942	4.0349	3.2928	3.1342	4.2993	3.5980	1.7670		1.7670	4.2993	4.2993	4.9012	3.1342	3.5980	4.2993
H11	2.4978	3.2928	1.0942	3.2928	4.0349	3.5980	4.2993	3.1342	1.7670	1.7670		3.5980	3.1342	4.2993	4.2993	4.2993	4.9012
H12	2.4978	4.0349	3.2928	1.0942	3.2928	4.9012	4.2993	4.2993	3.1342	4.2993	3.5980		1.7670	1.7670	4.2993	3.1342	3.5980
H13	2.4978	3.2928	3.2928	1.0942	4.0349	4.2993	3.5980	3.1342	3.5980	4.2993	3.1342	1.7670		1.7670	4.9012	4.2993	4.2993
H14	2.4978	3.2928	4.0349	1.0942	3.2928	4.2993	3.1342	3.5980	4.2993	4.9012	4.2993	1.7670	1.7670		4.2993	3.5980	3.1342
H15	2.4978	3.2928	3.2928	4.0349	1.0942	3.1342	3.5980	4.2993	3.5980	3.1342	4.2993	4.2993	4.9012	4.2993		1.7670	1.7670
H16	2.4978	4.0349	3.2928	3.2928	1.0942	4.2993	4.2993	4.9012	3.1342	3.5980	4.2993	3.1342	4.2993	3.5980	1.7670		1.7670
H17	2.4978	3.2928	4.0349	3.2928	1.0942	3.5980	3.1342	4.2993	4.2993	4.2993	4.9012	3.5980	4.2993	3.1342	1.7670	1.7670

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.187	Si1	C2	H7	111.187
Si1	C2	H8	111.187	Si1	C3	H9	111.187
Si1	C3	H10	111.187	Si1	C3	H11	111.187
Si1	C4	H12	111.187	Si1	C4	H13	111.187
Si1	C4	H14	111.187	Si1	C5	H15	111.187
Si1	C5	H16	111.187	Si1	C5	H17	111.187
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	107.702	H6	C2	H8	107.702
H7	C2	H8	107.702	H9	C3	H10	107.702
H9	C3	H11	107.702	H10	C3	H11	107.702
H12	C4	H13	107.702	H12	C4	H14	107.702
H13	C4	H14	107.702	H15	C5	H16	107.702
H15	C5	H17	107.702	H16	C5	H17	107.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31+G** Charges (e)

Number	Element	Mulliken
1	Si	0.801
2	C	-0.713
3	C	-0.713
4	C	-0.713
5	C	-0.713
6	H	0.171
7	H	0.171
8	H	0.171
9	H	0.171
10	H	0.171
11	H	0.171
12	H	0.171
13	H	0.171
14	H	0.171
15	H	0.171
16	H	0.171
17	H	0.171

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	-42.426	0.000	0.000
y	0.000	-42.426	0.000
z	0.000	0.000	-42.426

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	10.892	0.000	0.000
y	0.000	10.892	0.000
z	0.000	0.000	10.892

<r²> (average value of r²) Å²

<r²>	186.606
(<r²>)^1/2	13.660

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

using model chemistry: B1B95/6-31+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: B1B95/6-31+G**

States and conformations

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