CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-449.123081
Energy at 298.15K	-449.134882
HF Energy	-449.123081
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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2900	0.00
2	A₁	1353	1284	0.00
3	A₁	596	565	0.00
4	A₂	228	216	0.00
5	E	3139	2977	0.00
5	E	3139	2977	0.00
6	E	1504	1427	0.00
6	E	1504	1427	0.00
7	E	863	818	0.00
7	E	863	818	0.00
8	E	187	177	0.00
8	E	187	177	0.00
9	T₁	3139	2977	0.00
9	T₁	3139	2977	0.00
9	T₁	3139	2977	0.00
10	T₁	1502	1424	0.00
10	T₁	1502	1424	0.00
10	T₁	1502	1424	0.00
11	T₁	719	682	0.00
11	T₁	719	682	0.00
11	T₁	719	682	0.00
12	T₁	234	222	0.00
12	T₁	234	222	0.00
12	T₁	234	222	0.00
13	T₂	3141	2979	41.11
13	T₂	3141	2979	41.11
13	T₂	3141	2979	41.11
14	T₂	3056	2899	8.20
14	T₂	3056	2899	8.20
14	T₂	3056	2899	8.20
15	T₂	1519	1441	8.40
15	T₂	1519	1441	8.40
15	T₂	1519	1441	8.40
16	T₂	1344	1275	48.07
16	T₂	1344	1275	48.07
16	T₂	1344	1275	48.07
17	T₂	922	875	142.95
17	T₂	922	875	142.95
17	T₂	922	875	142.95
18	T₂	717	680	11.17
18	T₂	717	680	11.17
18	T₂	717	680	11.17
19	T₂	231	219	2.59
19	T₂	231	219	2.59
19	T₂	231	219	2.59

Unscaled Zero Point Vibrational Energy (zpe) 33097.1 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 31392.6 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 wB97X-D/6-31G*

A	B	C
0.10256	0.10256	0.10256

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.087	1.087	1.087
C3	-1.087	-1.087	1.087
C4	-1.087	1.087	-1.087
C5	1.087	-1.087	-1.087
H6	1.735	0.485	1.735
H7	1.735	1.735	0.485
H8	0.485	1.735	1.735
H9	-1.735	-1.735	0.485
H10	-0.485	-1.735	1.735
H11	-1.735	-0.485	1.735
H12	-1.735	0.485	-1.735
H13	-1.735	1.735	-0.485
H14	-0.485	1.735	-1.735
H15	1.735	-1.735	-0.485
H16	0.485	-1.735	-1.735
H17	1.735	-0.485	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8830	1.8830	1.8830	1.8830	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009	2.5009
C2	1.8830		3.0749	3.0749	3.0749	1.0962	1.0962	1.0962	4.0361	3.2947	3.2947	4.0361	3.2947	3.2947	3.2947	4.0361	3.2947
C3	1.8830	3.0749		3.0749	3.0749	3.2947	4.0361	3.2947	1.0962	1.0962	1.0962	3.2947	3.2947	4.0361	3.2947	3.2947	4.0361
C4	1.8830	3.0749	3.0749		3.0749	4.0361	3.2947	3.2947	3.2947	4.0361	3.2947	1.0962	1.0962	1.0962	4.0361	3.2947	3.2947
C5	1.8830	3.0749	3.0749	3.0749		3.2947	3.2947	4.0361	3.2947	3.2947	4.0361	3.2947	4.0361	3.2947	1.0962	1.0962	1.0962
H6	2.5009	1.0962	3.2947	4.0361	3.2947		1.7675	1.7675	4.3045	3.1394	3.6028	4.9069	4.3045	4.3045	3.1394	4.3045	3.6028
H7	2.5009	1.0962	4.0361	3.2947	3.2947	1.7675		1.7675	4.9069	4.3045	4.3045	4.3045	3.6028	3.1394	3.6028	4.3045	3.1394
H8	2.5009	1.0962	3.2947	3.2947	4.0361	1.7675	1.7675		4.3045	3.6028	3.1394	4.3045	3.1394	3.6028	4.3045	4.9069	4.3045
H9	2.5009	4.0361	1.0962	3.2947	3.2947	4.3045	4.9069	4.3045		1.7675	1.7675	3.1394	3.6028	4.3045	3.6028	3.1394	4.3045
H10	2.5009	3.2947	1.0962	4.0361	3.2947	3.1394	4.3045	3.6028	1.7675		1.7675	4.3045	4.3045	4.9069	3.1394	3.6028	4.3045
H11	2.5009	3.2947	1.0962	3.2947	4.0361	3.6028	4.3045	3.1394	1.7675	1.7675		3.6028	3.1394	4.3045	4.3045	4.3045	4.9069
H12	2.5009	4.0361	3.2947	1.0962	3.2947	4.9069	4.3045	4.3045	3.1394	4.3045	3.6028		1.7675	1.7675	4.3045	3.1394	3.6028
H13	2.5009	3.2947	3.2947	1.0962	4.0361	4.3045	3.6028	3.1394	3.6028	4.3045	3.1394	1.7675		1.7675	4.9069	4.3045	4.3045
H14	2.5009	3.2947	4.0361	1.0962	3.2947	4.3045	3.1394	3.6028	4.3045	4.9069	4.3045	1.7675	1.7675		4.3045	3.6028	3.1394
H15	2.5009	3.2947	3.2947	4.0361	1.0962	3.1394	3.6028	4.3045	3.6028	3.1394	4.3045	4.3045	4.9069	4.3045		1.7675	1.7675
H16	2.5009	4.0361	3.2947	3.2947	1.0962	4.3045	4.3045	4.9069	3.1394	3.6028	4.3045	3.1394	4.3045	3.6028	1.7675		1.7675
H17	2.5009	3.2947	4.0361	3.2947	1.0962	3.6028	3.1394	4.3045	4.3045	4.3045	4.9069	3.6028	4.3045	3.1394	1.7675	1.7675

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.418	Si1	C2	H7	111.418
Si1	C2	H8	111.418	Si1	C3	H9	111.418
Si1	C3	H10	111.418	Si1	C3	H11	111.418
Si1	C4	H12	111.418	Si1	C4	H13	111.418
Si1	C4	H14	111.418	Si1	C5	H15	111.418
Si1	C5	H16	111.418	Si1	C5	H17	111.418
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	107.457	H6	C2	H8	107.457
H7	C2	H8	107.457	H9	C3	H10	107.457
H9	C3	H11	107.457	H10	C3	H11	107.457
H12	C4	H13	107.457	H12	C4	H14	107.457
H13	C4	H14	107.457	H15	C5	H16	107.457
H15	C5	H17	107.457	H16	C5	H17	107.457

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	Si	0.773
2	C	-0.725
3	C	-0.725
4	C	-0.725
5	C	-0.725
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.177
11	H	0.177
12	H	0.177
13	H	0.177
14	H	0.177
15	H	0.177
16	H	0.177
17	H	0.177

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	-41.290	0.000	0.000
y	0.000	-41.290	0.000
z	0.000	0.000	-41.290

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	9.280	0.000	0.000
y	0.000	9.280	0.000
z	0.000	0.000	9.280

<r²> (average value of r²) Å²

<r²>	186.341
(<r²>)^1/2	13.651

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

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

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