CCCBDB calculation results Page

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

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-446.401367
Energy at 298.15K	-446.412565
Nuclear repulsion energy	241.035702

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2949	0.00
2	A₁	1314	1302	0.00
3	A₁	557	552	0.00
4	A₂	157	156	0.00
5	E	3059	3031	0.00
5	E	3059	3031	0.00
6	E	1482	1469	0.00
6	E	1482	1469	0.00
7	E	873	865	0.00
7	E	873	865	0.00
8	E	173	172	0.00
8	E	173	172	0.00
9	T₁	3059	3031	0.00
9	T₁	3059	3031	0.00
9	T₁	3059	3031	0.00
10	T₁	1478	1464	0.00
10	T₁	1478	1464	0.00
10	T₁	1478	1464	0.00
11	T₁	742	735	0.00
11	T₁	742	735	0.00
11	T₁	742	735	0.00
12	T₁	153	152	0.00
12	T₁	153	152	0.00
12	T₁	153	152	0.00
13	T₂	3062	3034	32.84
13	T₂	3062	3034	32.84
13	T₂	3062	3034	32.84
14	T₂	2974	2947	8.81
14	T₂	2974	2947	8.81
14	T₂	2974	2947	8.81
15	T₂	1496	1483	10.94
15	T₂	1496	1483	10.94
15	T₂	1496	1483	10.94
16	T₂	1306	1294	39.07
16	T₂	1306	1294	39.07
16	T₂	1306	1294	39.07
17	T₂	923	915	146.59
17	T₂	923	915	146.59
17	T₂	923	915	146.59
18	T₂	697	690	8.36
18	T₂	697	690	8.36
18	T₂	697	690	8.36
19	T₂	205	203	2.14
19	T₂	205	203	2.14
19	T₂	205	203	2.14

Unscaled Zero Point Vibrational Energy (zpe) 32230.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 31937.2 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/3-21G

A	B	C
0.09885	0.09885	0.09885

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.112	1.112	1.112
C3	-1.112	-1.112	1.112
C4	-1.112	1.112	-1.112
C5	1.112	-1.112	-1.112
H6	1.759	0.493	1.759
H7	1.759	1.759	0.493
H8	0.493	1.759	1.759
H9	-1.759	-1.759	0.493
H10	-0.493	-1.759	1.759
H11	-1.759	-0.493	1.759
H12	-1.759	0.493	-1.759
H13	-1.759	1.759	-0.493
H14	-0.493	1.759	-1.759
H15	1.759	-1.759	-0.493
H16	0.493	-1.759	-1.759
H17	1.759	-0.493	-1.759

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9258	1.9258	1.9258	1.9258	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363	2.5363
C2	1.9258		3.1448	3.1448	3.1448	1.1051	1.1051	1.1051	4.1072	3.3522	3.3522	4.1072	3.3522	3.3522	3.3522	4.1072	3.3522
C3	1.9258	3.1448		3.1448	3.1448	3.3522	4.1072	3.3522	1.1051	1.1051	1.1051	3.3522	3.3522	4.1072	3.3522	3.3522	4.1072
C4	1.9258	3.1448	3.1448		3.1448	4.1072	3.3522	3.3522	3.3522	4.1072	3.3522	1.1051	1.1051	1.1051	4.1072	3.3522	3.3522
C5	1.9258	3.1448	3.1448	3.1448		3.3522	3.3522	4.1072	3.3522	3.3522	4.1072	3.3522	4.1072	3.3522	1.1051	1.1051	1.1051
H6	2.5363	1.1051	3.3522	4.1072	3.3522		1.7909	1.7909	4.3653	3.1850	3.6540	4.9759	4.3653	4.3653	3.1850	4.3653	3.6540
H7	2.5363	1.1051	4.1072	3.3522	3.3522	1.7909		1.7909	4.9759	4.3653	4.3653	4.3653	3.6540	3.1850	3.6540	4.3653	3.1850
H8	2.5363	1.1051	3.3522	3.3522	4.1072	1.7909	1.7909		4.3653	3.6540	3.1850	4.3653	3.1850	3.6540	4.3653	4.9759	4.3653
H9	2.5363	4.1072	1.1051	3.3522	3.3522	4.3653	4.9759	4.3653		1.7909	1.7909	3.1850	3.6540	4.3653	3.6540	3.1850	4.3653
H10	2.5363	3.3522	1.1051	4.1072	3.3522	3.1850	4.3653	3.6540	1.7909		1.7909	4.3653	4.3653	4.9759	3.1850	3.6540	4.3653
H11	2.5363	3.3522	1.1051	3.3522	4.1072	3.6540	4.3653	3.1850	1.7909	1.7909		3.6540	3.1850	4.3653	4.3653	4.3653	4.9759
H12	2.5363	4.1072	3.3522	1.1051	3.3522	4.9759	4.3653	4.3653	3.1850	4.3653	3.6540		1.7909	1.7909	4.3653	3.1850	3.6540
H13	2.5363	3.3522	3.3522	1.1051	4.1072	4.3653	3.6540	3.1850	3.6540	4.3653	3.1850	1.7909		1.7909	4.9759	4.3653	4.3653
H14	2.5363	3.3522	4.1072	1.1051	3.3522	4.3653	3.1850	3.6540	4.3653	4.9759	4.3653	1.7909	1.7909		4.3653	3.6540	3.1850
H15	2.5363	3.3522	3.3522	4.1072	1.1051	3.1850	3.6540	4.3653	3.6540	3.1850	4.3653	4.3653	4.9759	4.3653		1.7909	1.7909
H16	2.5363	4.1072	3.3522	3.3522	1.1051	4.3653	4.3653	4.9759	3.1850	3.6540	4.3653	3.1850	4.3653	3.6540	1.7909		1.7909
H17	2.5363	3.3522	4.1072	3.3522	1.1051	3.6540	3.1850	4.3653	4.3653	4.3653	4.9759	3.6540	4.3653	3.1850	1.7909	1.7909

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.676	Si1	C2	H7	110.676
Si1	C2	H8	110.676	Si1	C3	H9	110.676
Si1	C3	H10	110.676	Si1	C3	H11	110.676
Si1	C4	H12	110.676	Si1	C4	H13	110.676
Si1	C4	H14	110.676	Si1	C5	H15	110.676
Si1	C5	H16	110.676	Si1	C5	H17	110.676
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	108.240	H6	C2	H8	108.240
H7	C2	H8	108.240	H9	C3	H10	108.240
H9	C3	H11	108.240	H10	C3	H11	108.240
H12	C4	H13	108.240	H12	C4	H14	108.240
H13	C4	H14	108.240	H15	C5	H16	108.240
H15	C5	H17	108.240	H16	C5	H17	108.240

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/3-21G Charges (e)

Number	Element	Mulliken
1	Si	1.362
2	C	-0.963
3	C	-0.963
4	C	-0.963
5	C	-0.963
6	H	0.207
7	H	0.207
8	H	0.207
9	H	0.207
10	H	0.207
11	H	0.207
12	H	0.207
13	H	0.207
14	H	0.207
15	H	0.207
16	H	0.207
17	H	0.207

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	-41.798	0.000	0.000
y	0.000	-41.798	0.000
z	0.000	0.000	-41.798

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	9.251	0.000	0.000
y	0.000	9.251	0.000
z	0.000	0.000	9.251

<r²> (average value of r²) Å²

<r²>	192.307
(<r²>)^1/2	13.867

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

using model chemistry: PBEPBE/3-21G

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/3-21G

States and conformations

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