CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-449.191778
Energy at 298.15K	-449.202962
Nuclear repulsion energy	244.112699

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 B3LYP/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2920	0.00
2	A₁	1334	1281	0.00
3	A₁	573	550	0.00
4	A₂	153	147	0.00
5	E	3110	2986	0.00
5	E	3110	2986	0.00
6	E	1492	1433	0.00
6	E	1492	1433	0.00
7	E	850	816	0.00
7	E	850	816	0.00
8	E	179	172	0.00
8	E	179	172	0.00
9	T₁	3111	2987	0.00
9	T₁	3111	2987	0.00
9	T₁	3111	2987	0.00
10	T₁	1490	1431	0.00
10	T₁	1490	1431	0.00
10	T₁	1490	1431	0.00
11	T₁	704	676	0.00
11	T₁	704	676	0.00
11	T₁	704	676	0.00
12	T₁	156	150	0.00
12	T₁	156	150	0.00
12	T₁	156	150	0.00
13	T₂	3114	2990	48.27
13	T₂	3114	2990	48.27
13	T₂	3114	2990	48.27
14	T₂	3037	2917	10.09
14	T₂	3037	2917	10.09
14	T₂	3037	2917	10.09
15	T₂	1507	1447	4.84
15	T₂	1507	1447	4.84
15	T₂	1507	1447	4.84
16	T₂	1326	1273	30.46
16	T₂	1326	1273	30.46
16	T₂	1326	1273	30.46
17	T₂	907	871	140.72
17	T₂	907	871	140.72
17	T₂	907	871	140.72
18	T₂	694	666	11.99
18	T₂	694	666	11.99
18	T₂	694	666	11.99
19	T₂	221	212	2.17
19	T₂	221	212	2.17
19	T₂	221	212	2.17

Unscaled Zero Point Vibrational Energy (zpe) 32580.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 31287.1 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 B3LYP/6-31G*

A	B	C
0.10157	0.10157	0.10157

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.095	1.095	1.095
C3	-1.095	-1.095	1.095
C4	-1.095	1.095	-1.095
C5	1.095	-1.095	-1.095
H6	1.742	0.491	1.742
H7	1.742	1.742	0.491
H8	0.491	1.742	1.742
H9	-1.742	-1.742	0.491
H10	-0.491	-1.742	1.742
H11	-1.742	-0.491	1.742
H12	-1.742	0.491	-1.742
H13	-1.742	1.742	-0.491
H14	-0.491	1.742	-1.742
H15	1.742	-1.742	-0.491
H16	0.491	-1.742	-1.742
H17	1.742	-0.491	-1.742

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8962	1.8962	1.8962	1.8962	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127	2.5127
C2	1.8962		3.0965	3.0965	3.0965	1.0969	1.0969	1.0969	4.0576	3.3144	3.3144	4.0576	3.3144	3.3144	3.3144	4.0576	3.3144
C3	1.8962	3.0965		3.0965	3.0965	3.3144	4.0576	3.3144	1.0969	1.0969	1.0969	3.3144	3.3144	4.0576	3.3144	3.3144	4.0576
C4	1.8962	3.0965	3.0965		3.0965	4.0576	3.3144	3.3144	3.3144	4.0576	3.3144	1.0969	1.0969	1.0969	4.0576	3.3144	3.3144
C5	1.8962	3.0965	3.0965	3.0965		3.3144	3.3144	4.0576	3.3144	3.3144	4.0576	3.3144	4.0576	3.3144	1.0969	1.0969	1.0969
H6	2.5127	1.0969	3.3144	4.0576	3.3144		1.7694	1.7694	4.3243	3.1590	3.6208	4.9284	4.3243	4.3243	3.1590	4.3243	3.6208
H7	2.5127	1.0969	4.0576	3.3144	3.3144	1.7694		1.7694	4.9284	4.3243	4.3243	4.3243	3.6208	3.1590	3.6208	4.3243	3.1590
H8	2.5127	1.0969	3.3144	3.3144	4.0576	1.7694	1.7694		4.3243	3.6208	3.1590	4.3243	3.1590	3.6208	4.3243	4.9284	4.3243
H9	2.5127	4.0576	1.0969	3.3144	3.3144	4.3243	4.9284	4.3243		1.7694	1.7694	3.1590	3.6208	4.3243	3.6208	3.1590	4.3243
H10	2.5127	3.3144	1.0969	4.0576	3.3144	3.1590	4.3243	3.6208	1.7694		1.7694	4.3243	4.3243	4.9284	3.1590	3.6208	4.3243
H11	2.5127	3.3144	1.0969	3.3144	4.0576	3.6208	4.3243	3.1590	1.7694	1.7694		3.6208	3.1590	4.3243	4.3243	4.3243	4.9284
H12	2.5127	4.0576	3.3144	1.0969	3.3144	4.9284	4.3243	4.3243	3.1590	4.3243	3.6208		1.7694	1.7694	4.3243	3.1590	3.6208
H13	2.5127	3.3144	3.3144	1.0969	4.0576	4.3243	3.6208	3.1590	3.6208	4.3243	3.1590	1.7694		1.7694	4.9284	4.3243	4.3243
H14	2.5127	3.3144	4.0576	1.0969	3.3144	4.3243	3.1590	3.6208	4.3243	4.9284	4.3243	1.7694	1.7694		4.3243	3.6208	3.1590
H15	2.5127	3.3144	3.3144	4.0576	1.0969	3.1590	3.6208	4.3243	3.6208	3.1590	4.3243	4.3243	4.9284	4.3243		1.7694	1.7694
H16	2.5127	4.0576	3.3144	3.3144	1.0969	4.3243	4.3243	4.9284	3.1590	3.6208	4.3243	3.1590	4.3243	3.6208	1.7694		1.7694
H17	2.5127	3.3144	4.0576	3.3144	1.0969	3.6208	3.1590	4.3243	4.3243	4.3243	4.9284	3.6208	4.3243	3.1590	1.7694	1.7694

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.355	Si1	C2	H7	111.355
Si1	C2	H8	111.355	Si1	C3	H9	111.355
Si1	C3	H10	111.355	Si1	C3	H11	111.355
Si1	C4	H12	111.355	Si1	C4	H13	111.355
Si1	C4	H14	111.355	Si1	C5	H15	111.355
Si1	C5	H16	111.355	Si1	C5	H17	111.355
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	107.523	H6	C2	H8	107.523
H7	C2	H8	107.523	H9	C3	H10	107.523
H9	C3	H11	107.523	H10	C3	H11	107.523
H12	C4	H13	107.523	H12	C4	H14	107.523
H13	C4	H14	107.523	H15	C5	H16	107.523
H15	C5	H17	107.523	H16	C5	H17	107.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	Si	0.737
2	C	-0.654
3	C	-0.654
4	C	-0.654
5	C	-0.654
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157

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	-41.573	0.000	0.000
y	0.000	-41.573	0.000
z	0.000	0.000	-41.573

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	9.408	0.000	0.000
y	0.000	9.408	0.000
z	0.000	0.000	9.408

<r²> (average value of r²) Å²

<r²>	188.025
(<r²>)^1/2	13.712

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

using model chemistry: B3LYP/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: B3LYP/6-31G*

States and conformations

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