CCCBDB calculation results Page

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

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-449.054609
Energy at 298.15K	-449.065653
Nuclear repulsion energy	242.584850

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2964	2942	0.00
2	A₁	1281	1271	0.00
3	A₁	552	548	0.00
4	A₂	155	153	0.00
5	E	3034	3011	0.00
5	E	3034	3011	0.00
6	E	1441	1430	0.00
6	E	1441	1430	0.00
7	E	827	820	0.00
7	E	827	820	0.00
8	E	176	175	0.00
8	E	176	175	0.00
9	T₁	3035	3011	0.00
9	T₁	3035	3011	0.00
9	T₁	3035	3011	0.00
10	T₁	1439	1428	0.00
10	T₁	1439	1428	0.00
10	T₁	1439	1428	0.00
11	T₁	688	683	0.00
11	T₁	688	683	0.00
11	T₁	688	683	0.00
12	T₁	154	153	0.00
12	T₁	154	153	0.00
12	T₁	154	153	0.00
13	T₂	3038	3015	51.55
13	T₂	3038	3015	51.55
13	T₂	3038	3015	51.55
14	T₂	2961	2938	11.93
14	T₂	2961	2938	11.93
14	T₂	2961	2938	11.93
15	T₂	1455	1444	2.28
15	T₂	1455	1444	2.28
15	T₂	1455	1444	2.28
16	T₂	1273	1263	18.72
16	T₂	1273	1263	18.72
16	T₂	1273	1263	18.72
17	T₂	878	871	133.11
17	T₂	878	871	133.11
17	T₂	878	871	133.11
18	T₂	671	665	12.66
18	T₂	671	665	12.66
18	T₂	671	665	12.66
19	T₂	216	214	1.77
19	T₂	216	214	1.77
19	T₂	216	214	1.77

Unscaled Zero Point Vibrational Energy (zpe) 31663.5 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 31419.7 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/6-31G**

A	B	C
0.10027	0.10027	0.10027

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

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

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.102	1.102	1.102
C3	-1.102	-1.102	1.102
C4	-1.102	1.102	-1.102
C5	1.102	-1.102	-1.102
H6	1.753	0.496	1.753
H7	1.753	1.753	0.496
H8	0.496	1.753	1.753
H9	-1.753	-1.753	0.496
H10	-0.496	-1.753	1.753
H11	-1.753	-0.496	1.753
H12	-1.753	0.496	-1.753
H13	-1.753	1.753	-0.496
H14	-0.496	1.753	-1.753
H15	1.753	-1.753	-0.496
H16	0.496	-1.753	-1.753
H17	1.753	-0.496	-1.753

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9087	1.9087	1.9087	1.9087	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285	2.5285
C2	1.9087		3.1169	3.1169	3.1169	1.1026	1.1026	1.1026	4.0831	3.3360	3.3360	4.0831	3.3360	3.3360	3.3360	4.0831	3.3360
C3	1.9087	3.1169		3.1169	3.1169	3.3360	4.0831	3.3360	1.1026	1.1026	1.1026	3.3360	3.3360	4.0831	3.3360	3.3360	4.0831
C4	1.9087	3.1169	3.1169		3.1169	4.0831	3.3360	3.3360	3.3360	4.0831	3.3360	1.1026	1.1026	1.1026	4.0831	3.3360	3.3360
C5	1.9087	3.1169	3.1169	3.1169		3.3360	3.3360	4.0831	3.3360	3.3360	4.0831	3.3360	4.0831	3.3360	1.1026	1.1026	1.1026
H6	2.5285	1.1026	3.3360	4.0831	3.3360		1.7783	1.7783	4.3513	3.1805	3.6439	4.9588	4.3513	4.3513	3.1805	4.3513	3.6439
H7	2.5285	1.1026	4.0831	3.3360	3.3360	1.7783		1.7783	4.9588	4.3513	4.3513	4.3513	3.6439	3.1805	3.6439	4.3513	3.1805
H8	2.5285	1.1026	3.3360	3.3360	4.0831	1.7783	1.7783		4.3513	3.6439	3.1805	4.3513	3.1805	3.6439	4.3513	4.9588	4.3513
H9	2.5285	4.0831	1.1026	3.3360	3.3360	4.3513	4.9588	4.3513		1.7783	1.7783	3.1805	3.6439	4.3513	3.6439	3.1805	4.3513
H10	2.5285	3.3360	1.1026	4.0831	3.3360	3.1805	4.3513	3.6439	1.7783		1.7783	4.3513	4.3513	4.9588	3.1805	3.6439	4.3513
H11	2.5285	3.3360	1.1026	3.3360	4.0831	3.6439	4.3513	3.1805	1.7783	1.7783		3.6439	3.1805	4.3513	4.3513	4.3513	4.9588
H12	2.5285	4.0831	3.3360	1.1026	3.3360	4.9588	4.3513	4.3513	3.1805	4.3513	3.6439		1.7783	1.7783	4.3513	3.1805	3.6439
H13	2.5285	3.3360	3.3360	1.1026	4.0831	4.3513	3.6439	3.1805	3.6439	4.3513	3.1805	1.7783		1.7783	4.9588	4.3513	4.3513
H14	2.5285	3.3360	4.0831	1.1026	3.3360	4.3513	3.1805	3.6439	4.3513	4.9588	4.3513	1.7783	1.7783		4.3513	3.6439	3.1805
H15	2.5285	3.3360	3.3360	4.0831	1.1026	3.1805	3.6439	4.3513	3.6439	3.1805	4.3513	4.3513	4.9588	4.3513		1.7783	1.7783
H16	2.5285	4.0831	3.3360	3.3360	1.1026	4.3513	4.3513	4.9588	3.1805	3.6439	4.3513	3.1805	4.3513	3.6439	1.7783		1.7783
H17	2.5285	3.3360	4.0831	3.3360	1.1026	3.6439	3.1805	4.3513	4.3513	4.3513	4.9588	3.6439	4.3513	3.1805	1.7783	1.7783

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.382	Si1	C2	H7	111.382
Si1	C2	H8	111.382	Si1	C3	H9	111.382
Si1	C3	H10	111.382	Si1	C3	H11	111.382
Si1	C4	H12	111.382	Si1	C4	H13	111.382
Si1	C4	H14	111.382	Si1	C5	H15	111.382
Si1	C5	H16	111.382	Si1	C5	H17	111.382
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	107.495	H6	C2	H8	107.495
H7	C2	H8	107.495	H9	C3	H10	107.495
H9	C3	H11	107.495	H10	C3	H11	107.495
H12	C4	H13	107.495	H12	C4	H14	107.495
H13	C4	H14	107.495	H15	C5	H16	107.495
H15	C5	H17	107.495	H16	C5	H17	107.495

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.645
2	C	-0.461
3	C	-0.461
4	C	-0.461
5	C	-0.461
6	H	0.100
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.100
11	H	0.100
12	H	0.100
13	H	0.100
14	H	0.100
15	H	0.100
16	H	0.100
17	H	0.100

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	-41.617	0.000	0.000
y	0.000	-41.617	0.000
z	0.000	0.000	-41.617

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	9.869	0.000	0.000
y	0.000	9.869	0.000
z	0.000	0.000	9.869

<r²> (average value of r²) Å²

<r²>	190.147
(<r²>)^1/2	13.789

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

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

States and conformations

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