CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-448.787264
Energy at 298.15K	-448.798270
Nuclear repulsion energy	243.501049

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2984	2943	0.00
2	A₁	1260	1243	0.00
3	A₁	565	557	0.00
4	A₂	157	155	0.00
5	E	3069	3027	0.00
5	E	3069	3027	0.00
6	E	1424	1404	0.00
6	E	1424	1404	0.00
7	E	818	807	0.00
7	E	818	807	0.00
8	E	173	171	0.00
8	E	173	171	0.00
9	T₁	3070	3028	0.00
9	T₁	3070	3028	0.00
9	T₁	3070	3028	0.00
10	T₁	1421	1402	0.00
10	T₁	1421	1402	0.00
10	T₁	1421	1402	0.00
11	T₁	676	667	0.00
11	T₁	676	667	0.00
11	T₁	676	667	0.00
12	T₁	155	153	0.00
12	T₁	155	153	0.00
12	T₁	155	153	0.00
13	T₂	3072	3030	34.96
13	T₂	3072	3030	34.96
13	T₂	3072	3030	34.96
14	T₂	2981	2941	8.02
14	T₂	2981	2941	8.02
14	T₂	2981	2941	8.02
15	T₂	1439	1419	4.29
15	T₂	1439	1419	4.29
15	T₂	1439	1419	4.29
16	T₂	1252	1235	30.07
16	T₂	1252	1235	30.07
16	T₂	1252	1235	30.07
17	T₂	873	861	139.25
17	T₂	873	861	139.25
17	T₂	873	861	139.25
18	T₂	683	673	8.57
18	T₂	683	673	8.57
18	T₂	683	673	8.57
19	T₂	210	207	1.33
19	T₂	210	207	1.33
19	T₂	210	207	1.33

Unscaled Zero Point Vibrational Energy (zpe) 31716.4 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 31281.9 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/6-31G**

A	B	C
0.10116	0.10116	0.10116

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.097	1.097	1.097
C3	-1.097	-1.097	1.097
C4	-1.097	1.097	-1.097
C5	1.097	-1.097	-1.097
H6	1.747	0.488	1.747
H7	1.747	1.747	0.488
H8	0.488	1.747	1.747
H9	-1.747	-1.747	0.488
H10	-0.488	-1.747	1.747
H11	-1.747	-0.488	1.747
H12	-1.747	0.488	-1.747
H13	-1.747	1.747	-0.488
H14	-0.488	1.747	-1.747
H15	1.747	-1.747	-0.488
H16	0.488	-1.747	-1.747
H17	1.747	-0.488	-1.747

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8998	1.8998	1.8998	1.8998	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186	2.5186
C2	1.8998		3.1023	3.1023	3.1023	1.1028	1.1028	1.1028	4.0677	3.3202	3.3202	4.0677	3.3202	3.3202	3.3202	4.0677	3.3202
C3	1.8998	3.1023		3.1023	3.1023	3.3202	4.0677	3.3202	1.1028	1.1028	1.1028	3.3202	3.3202	4.0677	3.3202	3.3202	4.0677
C4	1.8998	3.1023	3.1023		3.1023	4.0677	3.3202	3.3202	3.3202	4.0677	3.3202	1.1028	1.1028	1.1028	4.0677	3.3202	3.3202
C5	1.8998	3.1023	3.1023	3.1023		3.3202	3.3202	4.0677	3.3202	3.3202	4.0677	3.3202	4.0677	3.3202	1.1028	1.1028	1.1028
H6	2.5186	1.1028	3.3202	4.0677	3.3202		1.7802	1.7802	4.3349	3.1613	3.6281	4.9416	4.3349	4.3349	3.1613	4.3349	3.6281
H7	2.5186	1.1028	4.0677	3.3202	3.3202	1.7802		1.7802	4.9416	4.3349	4.3349	4.3349	3.6281	3.1613	3.6281	4.3349	3.1613
H8	2.5186	1.1028	3.3202	3.3202	4.0677	1.7802	1.7802		4.3349	3.6281	3.1613	4.3349	3.1613	3.6281	4.3349	4.9416	4.3349
H9	2.5186	4.0677	1.1028	3.3202	3.3202	4.3349	4.9416	4.3349		1.7802	1.7802	3.1613	3.6281	4.3349	3.6281	3.1613	4.3349
H10	2.5186	3.3202	1.1028	4.0677	3.3202	3.1613	4.3349	3.6281	1.7802		1.7802	4.3349	4.3349	4.9416	3.1613	3.6281	4.3349
H11	2.5186	3.3202	1.1028	3.3202	4.0677	3.6281	4.3349	3.1613	1.7802	1.7802		3.6281	3.1613	4.3349	4.3349	4.3349	4.9416
H12	2.5186	4.0677	3.3202	1.1028	3.3202	4.9416	4.3349	4.3349	3.1613	4.3349	3.6281		1.7802	1.7802	4.3349	3.1613	3.6281
H13	2.5186	3.3202	3.3202	1.1028	4.0677	4.3349	3.6281	3.1613	3.6281	4.3349	3.1613	1.7802		1.7802	4.9416	4.3349	4.3349
H14	2.5186	3.3202	4.0677	1.1028	3.3202	4.3349	3.1613	3.6281	4.3349	4.9416	4.3349	1.7802	1.7802		4.3349	3.6281	3.1613
H15	2.5186	3.3202	3.3202	4.0677	1.1028	3.1613	3.6281	4.3349	3.6281	3.1613	4.3349	4.3349	4.9416	4.3349		1.7802	1.7802
H16	2.5186	4.0677	3.3202	3.3202	1.1028	4.3349	4.3349	4.9416	3.1613	3.6281	4.3349	3.1613	4.3349	3.6281	1.7802		1.7802
H17	2.5186	3.3202	4.0677	3.3202	1.1028	3.6281	3.1613	4.3349	4.3349	4.3349	4.9416	3.6281	4.3349	3.1613	1.7802	1.7802

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.242	Si1	C2	H7	111.242
Si1	C2	H8	111.242	Si1	C3	H9	111.242
Si1	C3	H10	111.242	Si1	C3	H11	111.242
Si1	C4	H12	111.242	Si1	C4	H13	111.242
Si1	C4	H14	111.242	Si1	C5	H15	111.242
Si1	C5	H16	111.242	Si1	C5	H17	111.242
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	107.644	H6	C2	H8	107.644
H7	C2	H8	107.644	H9	C3	H10	107.644
H9	C3	H11	107.644	H10	C3	H11	107.644
H12	C4	H13	107.644	H12	C4	H14	107.644
H13	C4	H14	107.644	H15	C5	H16	107.644
H15	C5	H17	107.644	H16	C5	H17	107.644

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.653
2	C	-0.556
3	C	-0.556
4	C	-0.556
5	C	-0.556
6	H	0.131
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.131
11	H	0.131
12	H	0.131
13	H	0.131
14	H	0.131
15	H	0.131
16	H	0.131
17	H	0.131

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	-41.208	0.000	0.000
y	0.000	-41.208	0.000
z	0.000	0.000	-41.208

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	9.860	0.000	0.000
y	0.000	9.860	0.000
z	0.000	0.000	9.860

<r²> (average value of r²) Å²

<r²>	188.476
(<r²>)^1/2	13.729

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

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

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