CCCBDB calculation results Page

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

Energy calculated at B2PLYP/6-31G*

	hartrees
Energy at 0K	-448.805314
Energy at 298.15K	-448.816621
HF Energy	-448.603723
Nuclear repulsion energy	244.690143

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 B2PLYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3071	2915	0.00
2	A₁	1358	1289	0.00
3	A₁	585	555	0.00
4	A₂	151	143	0.00
5	E	3147	2987	0.00
5	E	3147	2987	0.00
6	E	1510	1434	0.00
6	E	1510	1434	0.00
7	E	863	820	0.00
7	E	863	820	0.00
8	E	181	171	0.00
8	E	181	171	0.00
9	T₁	3147	2987	0.00
9	T₁	3147	2987	0.00
9	T₁	3147	2987	0.00
10	T₁	1508	1431	0.00
10	T₁	1508	1431	0.00
10	T₁	1508	1431	0.00
11	T₁	714	677	0.00
11	T₁	714	677	0.00
11	T₁	714	677	0.00
12	T₁	164	156	0.00
12	T₁	164	156	0.00
12	T₁	164	156	0.00
13	T₂	3150	2990	44.35
13	T₂	3150	2990	44.35
13	T₂	3150	2990	44.35
14	T₂	3069	2913	8.38
14	T₂	3069	2913	8.38
14	T₂	3069	2913	8.38
15	T₂	1526	1448	5.36
15	T₂	1526	1448	5.36
15	T₂	1526	1448	5.36
16	T₂	1348	1280	33.82
16	T₂	1348	1280	33.82
16	T₂	1348	1280	33.82
17	T₂	922	875	140.22
17	T₂	922	875	140.22
17	T₂	922	875	140.22
18	T₂	706	670	12.15
18	T₂	706	670	12.15
18	T₂	706	670	12.15
19	T₂	225	214	2.54
19	T₂	225	214	2.54
19	T₂	225	214	2.54

Unscaled Zero Point Vibrational Energy (zpe) 33000.4 cm^-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 31324.0 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 B2PLYP/6-31G*

A	B	C
0.10207	0.10207	0.10207

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

Geometric Data calculated at B2PLYP/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.092	1.092	1.092
C3	-1.092	-1.092	1.092
C4	-1.092	1.092	-1.092
C5	1.092	-1.092	-1.092
H6	1.738	0.489	1.738
H7	1.738	1.738	0.489
H8	0.489	1.738	1.738
H9	-1.738	-1.738	0.489
H10	-0.489	-1.738	1.738
H11	-1.738	-0.489	1.738
H12	-1.738	0.489	-1.738
H13	-1.738	1.738	-0.489
H14	-0.489	1.738	-1.738
H15	1.738	-1.738	-0.489
H16	0.489	-1.738	-1.738
H17	1.738	-0.489	-1.738

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8915	1.8915	1.8915	1.8915	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067	2.5067
C2	1.8915		3.0888	3.0888	3.0888	1.0948	1.0948	1.0948	4.0480	3.3061	3.3061	4.0480	3.3061	3.3061	3.3061	4.0480	3.3061
C3	1.8915	3.0888		3.0888	3.0888	3.3061	4.0480	3.3061	1.0948	1.0948	1.0948	3.3061	3.3061	4.0480	3.3061	3.3061	4.0480
C4	1.8915	3.0888	3.0888		3.0888	4.0480	3.3061	3.3061	3.3061	4.0480	3.3061	1.0948	1.0948	1.0948	4.0480	3.3061	3.3061
C5	1.8915	3.0888	3.0888	3.0888		3.3061	3.3061	4.0480	3.3061	3.3061	4.0480	3.3061	4.0480	3.3061	1.0948	1.0948	1.0948
H6	2.5067	1.0948	3.3061	4.0480	3.3061		1.7663	1.7663	4.3141	3.1506	3.6120	4.9169	4.3141	4.3141	3.1506	4.3141	3.6120
H7	2.5067	1.0948	4.0480	3.3061	3.3061	1.7663		1.7663	4.9169	4.3141	4.3141	4.3141	3.6120	3.1506	3.6120	4.3141	3.1506
H8	2.5067	1.0948	3.3061	3.3061	4.0480	1.7663	1.7663		4.3141	3.6120	3.1506	4.3141	3.1506	3.6120	4.3141	4.9169	4.3141
H9	2.5067	4.0480	1.0948	3.3061	3.3061	4.3141	4.9169	4.3141		1.7663	1.7663	3.1506	3.6120	4.3141	3.6120	3.1506	4.3141
H10	2.5067	3.3061	1.0948	4.0480	3.3061	3.1506	4.3141	3.6120	1.7663		1.7663	4.3141	4.3141	4.9169	3.1506	3.6120	4.3141
H11	2.5067	3.3061	1.0948	3.3061	4.0480	3.6120	4.3141	3.1506	1.7663	1.7663		3.6120	3.1506	4.3141	4.3141	4.3141	4.9169
H12	2.5067	4.0480	3.3061	1.0948	3.3061	4.9169	4.3141	4.3141	3.1506	4.3141	3.6120		1.7663	1.7663	4.3141	3.1506	3.6120
H13	2.5067	3.3061	3.3061	1.0948	4.0480	4.3141	3.6120	3.1506	3.6120	4.3141	3.1506	1.7663		1.7663	4.9169	4.3141	4.3141
H14	2.5067	3.3061	4.0480	1.0948	3.3061	4.3141	3.1506	3.6120	4.3141	4.9169	4.3141	1.7663	1.7663		4.3141	3.6120	3.1506
H15	2.5067	3.3061	3.3061	4.0480	1.0948	3.1506	3.6120	4.3141	3.6120	3.1506	4.3141	4.3141	4.9169	4.3141		1.7663	1.7663
H16	2.5067	4.0480	3.3061	3.3061	1.0948	4.3141	4.3141	4.9169	3.1506	3.6120	4.3141	3.1506	4.3141	3.6120	1.7663		1.7663
H17	2.5067	3.3061	4.0480	3.3061	1.0948	3.6120	3.1506	4.3141	4.3141	4.3141	4.9169	3.6120	4.3141	3.1506	1.7663	1.7663

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.339	Si1	C2	H7	111.339
Si1	C2	H8	111.339	Si1	C3	H9	111.339
Si1	C3	H10	111.339	Si1	C3	H11	111.339
Si1	C4	H12	111.339	Si1	C4	H13	111.339
Si1	C4	H14	111.339	Si1	C5	H15	111.339
Si1	C5	H16	111.339	Si1	C5	H17	111.339
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	107.541	H6	C2	H8	107.541
H7	C2	H8	107.541	H9	C3	H10	107.541
H9	C3	H11	107.541	H10	C3	H11	107.541
H12	C4	H13	107.541	H12	C4	H14	107.541
H13	C4	H14	107.541	H15	C5	H16	107.541
H15	C5	H17	107.541	H16	C5	H17	107.541

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)

Number	Element	Mulliken
1	Si	0.892
2	C	-0.713
3	C	-0.713
4	C	-0.713
5	C	-0.713
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164
15	H	0.164
16	H	0.164
17	H	0.164

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.260	0.000	0.000
y	0.000	9.260	0.000
z	0.000	0.000	9.260

<r²> (average value of r²) Å²

<r²>	187.509
(<r²>)^1/2	13.693

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G*

States and conformations

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