CCCBDB calculation results Page

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

Energy calculated at B97D3/3-21G

	hartrees
Energy at 0K	-446.700605
Energy at 298.15K	-446.711846
HF Energy	-446.700605
Nuclear repulsion energy

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 B97D3/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2986	2935	0.00
2	A₁	1333	1311	0.00
3	A₁	551	541	0.00
4	A₂	158	155	0.00
5	E	3065	3013	0.00
5	E	3065	3013	0.00
6	E	1502	1476	0.00
6	E	1502	1476	0.00
7	E	883	868	0.00
7	E	883	868	0.00
8	E	175	172	0.00
8	E	175	172	0.00
9	T₁	3065	3013	0.00
9	T₁	3065	3013	0.00
9	T₁	3065	3013	0.00
10	T₁	1498	1473	0.00
10	T₁	1498	1473	0.00
10	T₁	1498	1473	0.00
11	T₁	754	741	0.00
11	T₁	754	741	0.00
11	T₁	754	741	0.00
12	T₁	154	151	0.00
12	T₁	154	151	0.00
12	T₁	154	151	0.00
13	T₂	3069	3017	48.95
13	T₂	3069	3017	48.95
13	T₂	3069	3017	48.95
14	T₂	2983	2933	14.68
14	T₂	2983	2933	14.68
14	T₂	2983	2933	14.68
15	T₂	1515	1489	9.08
15	T₂	1515	1489	9.08
15	T₂	1515	1489	9.08
16	T₂	1325	1303	31.93
16	T₂	1325	1303	31.93
16	T₂	1325	1303	31.93
17	T₂	931	915	141.90
17	T₂	931	915	141.90
17	T₂	931	915	141.90
18	T₂	691	679	11.62
18	T₂	691	679	11.62
18	T₂	691	679	11.62
19	T₂	207	204	2.83
19	T₂	207	204	2.83
19	T₂	207	204	2.83

Unscaled Zero Point Vibrational Energy (zpe) 32427.9 cm^-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 31876.6 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 B97D3/3-21G

A	B	C
0.09866	0.09866	0.09866

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

Geometric Data calculated at B97D3/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.113	1.113	1.113
C3	-1.113	-1.113	1.113
C4	-1.113	1.113	-1.113
C5	1.113	-1.113	-1.113
H6	1.759	0.496	1.759
H7	1.759	1.759	0.496
H8	0.496	1.759	1.759
H9	-1.759	-1.759	0.496
H10	-0.496	-1.759	1.759
H11	-1.759	-0.496	1.759
H12	-1.759	0.496	-1.759
H13	-1.759	1.759	-0.496
H14	-0.496	1.759	-1.759
H15	1.759	-1.759	-0.496
H16	0.496	-1.759	-1.759
H17	1.759	-0.496	-1.759

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9285	1.9285	1.9285	1.9285	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361	2.5361
C2	1.9285		3.1493	3.1493	3.1493	1.1014	1.1014	1.1014	4.1083	3.3551	3.3551	4.1083	3.3551	3.3551	3.3551	4.1083	3.3551
C3	1.9285	3.1493		3.1493	3.1493	3.3551	4.1083	3.3551	1.1014	1.1014	1.1014	3.3551	3.3551	4.1083	3.3551	3.3551	4.1083
C4	1.9285	3.1493	3.1493		3.1493	4.1083	3.3551	3.3551	3.3551	4.1083	3.3551	1.1014	1.1014	1.1014	4.1083	3.3551	3.3551
C5	1.9285	3.1493	3.1493	3.1493		3.3551	3.3551	4.1083	3.3551	3.3551	4.1083	3.3551	4.1083	3.3551	1.1014	1.1014	1.1014
H6	2.5361	1.1014	3.3551	4.1083	3.3551		1.7850	1.7850	4.3645	3.1891	3.6546	4.9741	4.3645	4.3645	3.1891	4.3645	3.6546
H7	2.5361	1.1014	4.1083	3.3551	3.3551	1.7850		1.7850	4.9741	4.3645	4.3645	4.3645	3.6546	3.1891	3.6546	4.3645	3.1891
H8	2.5361	1.1014	3.3551	3.3551	4.1083	1.7850	1.7850		4.3645	3.6546	3.1891	4.3645	3.1891	3.6546	4.3645	4.9741	4.3645
H9	2.5361	4.1083	1.1014	3.3551	3.3551	4.3645	4.9741	4.3645		1.7850	1.7850	3.1891	3.6546	4.3645	3.6546	3.1891	4.3645
H10	2.5361	3.3551	1.1014	4.1083	3.3551	3.1891	4.3645	3.6546	1.7850		1.7850	4.3645	4.3645	4.9741	3.1891	3.6546	4.3645
H11	2.5361	3.3551	1.1014	3.3551	4.1083	3.6546	4.3645	3.1891	1.7850	1.7850		3.6546	3.1891	4.3645	4.3645	4.3645	4.9741
H12	2.5361	4.1083	3.3551	1.1014	3.3551	4.9741	4.3645	4.3645	3.1891	4.3645	3.6546		1.7850	1.7850	4.3645	3.1891	3.6546
H13	2.5361	3.3551	3.3551	1.1014	4.1083	4.3645	3.6546	3.1891	3.6546	4.3645	3.1891	1.7850		1.7850	4.9741	4.3645	4.3645
H14	2.5361	3.3551	4.1083	1.1014	3.3551	4.3645	3.1891	3.6546	4.3645	4.9741	4.3645	1.7850	1.7850		4.3645	3.6546	3.1891
H15	2.5361	3.3551	3.3551	4.1083	1.1014	3.1891	3.6546	4.3645	3.6546	3.1891	4.3645	4.3645	4.9741	4.3645		1.7850	1.7850
H16	2.5361	4.1083	3.3551	3.3551	1.1014	4.3645	4.3645	4.9741	3.1891	3.6546	4.3645	3.1891	4.3645	3.6546	1.7850		1.7850
H17	2.5361	3.3551	4.1083	3.3551	1.1014	3.6546	3.1891	4.3645	4.3645	4.3645	4.9741	3.6546	4.3645	3.1891	1.7850	1.7850

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.350	Si1	C2	H7	111.350
Si1	C2	H8	111.350	Si1	C3	H9	111.350
Si1	C3	H10	111.350	Si1	C3	H11	111.350
Si1	C4	H12	111.350	Si1	C4	H13	111.350
Si1	C4	H14	111.350	Si1	C5	H15	111.350
Si1	C5	H16	111.350	Si1	C5	H17	111.350
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	107.529	H6	C2	H8	107.529
H7	C2	H8	107.529	H9	C3	H10	107.529
H9	C3	H11	107.529	H10	C3	H11	107.529
H12	C4	H13	107.529	H12	C4	H14	107.529
H13	C4	H14	107.529	H15	C5	H16	107.529
H15	C5	H17	107.529	H16	C5	H17	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)

Number	Element	Mulliken
1	Si	1.452
2	C	-0.959
3	C	-0.959
4	C	-0.959
5	C	-0.959
6	H	0.199
7	H	0.199
8	H	0.199
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199

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	-42.007	0.000	0.000
y	0.000	-42.007	0.000
z	0.000	0.000	-42.007

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	9.237	0.000	0.000
y	0.000	9.237	0.000
z	0.000	0.000	9.237

<r²> (average value of r²) Å²

<r²>	192.679
(<r²>)^1/2	13.881

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

using model chemistry: B97D3/3-21G

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: B97D3/3-21G

States and conformations

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