CCCBDB calculation results Page

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

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-449.104334
Energy at 298.15K	-449.115401
Nuclear repulsion energy	242.899064

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2948	2941	0.00
2	A₁	1290	1287	0.00
3	A₁	556	555	0.00
4	A₂	148	148	0.00
5	E	3007	2999	0.00
5	E	3007	2999	0.00
6	E	1449	1445	0.00
6	E	1449	1445	0.00
7	E	831	829	0.00
7	E	831	829	0.00
8	E	176	176	0.00
8	E	176	176	0.00
9	T₁	3007	3000	0.00
9	T₁	3007	3000	0.00
9	T₁	3007	3000	0.00
10	T₁	1445	1442	0.00
10	T₁	1445	1442	0.00
10	T₁	1445	1442	0.00
11	T₁	698	696	0.00
11	T₁	698	696	0.00
11	T₁	698	696	0.00
12	T₁	152	152	0.00
12	T₁	152	152	0.00
12	T₁	152	152	0.00
13	T₂	3011	3004	63.34
13	T₂	3011	3004	63.34
13	T₂	3011	3004	63.34
14	T₂	2945	2937	16.96
14	T₂	2945	2937	16.96
14	T₂	2945	2937	16.96
15	T₂	1462	1459	8.26
15	T₂	1462	1459	8.26
15	T₂	1462	1459	8.26
16	T₂	1281	1278	30.03
16	T₂	1281	1278	30.03
16	T₂	1281	1278	30.03
17	T₂	880	878	124.79
17	T₂	880	878	124.79
17	T₂	880	878	124.79
18	T₂	673	671	16.90
18	T₂	673	671	16.90
18	T₂	673	671	16.90
19	T₂	216	216	3.02
19	T₂	216	216	3.02
19	T₂	216	216	3.02

Unscaled Zero Point Vibrational Energy (zpe) 31589.1 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 31510.1 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 BLYP/6-311G*

A	B	C
0.10053	0.10053	0.10053

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

Geometric Data calculated at BLYP/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.100	1.100	1.100
C3	-1.100	-1.100	1.100
C4	-1.100	1.100	-1.100
C5	1.100	-1.100	-1.100
H6	1.752	0.498	1.752
H7	1.752	1.752	0.498
H8	0.498	1.752	1.752
H9	-1.752	-1.752	0.498
H10	-0.498	-1.752	1.752
H11	-1.752	-0.498	1.752
H12	-1.752	0.498	-1.752
H13	-1.752	1.752	-0.498
H14	-0.498	1.752	-1.752
H15	1.752	-1.752	-0.498
H16	0.498	-1.752	-1.752
H17	1.752	-0.498	-1.752

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9055	1.9055	1.9055	1.9055	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273	2.5273
C2	1.9055		3.1117	3.1117	3.1117	1.1012	1.1012	1.1012	4.0783	3.3338	3.3338	4.0783	3.3338	3.3338	3.3338	4.0783	3.3338
C3	1.9055	3.1117		3.1117	3.1117	3.3338	4.0783	3.3338	1.1012	1.1012	1.1012	3.3338	3.3338	4.0783	3.3338	3.3338	4.0783
C4	1.9055	3.1117	3.1117		3.1117	4.0783	3.3338	3.3338	3.3338	4.0783	3.3338	1.1012	1.1012	1.1012	4.0783	3.3338	3.3338
C5	1.9055	3.1117	3.1117	3.1117		3.3338	3.3338	4.0783	3.3338	3.3338	4.0783	3.3338	4.0783	3.3338	1.1012	1.1012	1.1012
H6	2.5273	1.1012	3.3338	4.0783	3.3338		1.7735	1.7735	4.3491	3.1821	3.6429	4.9556	4.3491	4.3491	3.1821	4.3491	3.6429
H7	2.5273	1.1012	4.0783	3.3338	3.3338	1.7735		1.7735	4.9556	4.3491	4.3491	4.3491	3.6429	3.1821	3.6429	4.3491	3.1821
H8	2.5273	1.1012	3.3338	3.3338	4.0783	1.7735	1.7735		4.3491	3.6429	3.1821	4.3491	3.1821	3.6429	4.3491	4.9556	4.3491
H9	2.5273	4.0783	1.1012	3.3338	3.3338	4.3491	4.9556	4.3491		1.7735	1.7735	3.1821	3.6429	4.3491	3.6429	3.1821	4.3491
H10	2.5273	3.3338	1.1012	4.0783	3.3338	3.1821	4.3491	3.6429	1.7735		1.7735	4.3491	4.3491	4.9556	3.1821	3.6429	4.3491
H11	2.5273	3.3338	1.1012	3.3338	4.0783	3.6429	4.3491	3.1821	1.7735	1.7735		3.6429	3.1821	4.3491	4.3491	4.3491	4.9556
H12	2.5273	4.0783	3.3338	1.1012	3.3338	4.9556	4.3491	4.3491	3.1821	4.3491	3.6429		1.7735	1.7735	4.3491	3.1821	3.6429
H13	2.5273	3.3338	3.3338	1.1012	4.0783	4.3491	3.6429	3.1821	3.6429	4.3491	3.1821	1.7735		1.7735	4.9556	4.3491	4.3491
H14	2.5273	3.3338	4.0783	1.1012	3.3338	4.3491	3.1821	3.6429	4.3491	4.9556	4.3491	1.7735	1.7735		4.3491	3.6429	3.1821
H15	2.5273	3.3338	3.3338	4.0783	1.1012	3.1821	3.6429	4.3491	3.6429	3.1821	4.3491	4.3491	4.9556	4.3491		1.7735	1.7735
H16	2.5273	4.0783	3.3338	3.3338	1.1012	4.3491	4.3491	4.9556	3.1821	3.6429	4.3491	3.1821	4.3491	3.6429	1.7735		1.7735
H17	2.5273	3.3338	4.0783	3.3338	1.1012	3.6429	3.1821	4.3491	4.3491	4.3491	4.9556	3.6429	4.3491	3.1821	1.7735	1.7735

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.586	Si1	C2	H7	111.586
Si1	C2	H8	111.586	Si1	C3	H9	111.586
Si1	C3	H10	111.586	Si1	C3	H11	111.586
Si1	C4	H12	111.586	Si1	C4	H13	111.586
Si1	C4	H14	111.586	Si1	C5	H15	111.586
Si1	C5	H16	111.586	Si1	C5	H17	111.586
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	107.276	H6	C2	H8	107.276
H7	C2	H8	107.276	H9	C3	H10	107.276
H9	C3	H11	107.276	H10	C3	H11	107.276
H12	C4	H13	107.276	H12	C4	H14	107.276
H13	C4	H14	107.276	H15	C5	H16	107.276
H15	C5	H17	107.276	H16	C5	H17	107.276

Electronic energy levels

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

Number	Element	Mulliken
1	Si	1.262
2	C	-0.923
3	C	-0.923
4	C	-0.923
5	C	-0.923
6	H	0.203
7	H	0.203
8	H	0.203
9	H	0.203
10	H	0.203
11	H	0.203
12	H	0.203
13	H	0.203
14	H	0.203
15	H	0.203
16	H	0.203
17	H	0.203

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	-43.306	0.000	0.000
y	0.000	-43.306	0.000
z	0.000	0.000	-43.306

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	10.738	0.000	0.000
y	0.000	10.738	0.000
z	0.000	0.000	10.738

<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: BLYP/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: BLYP/6-311G*

States and conformations

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