CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-449.194517
Energy at 298.15K	-449.206331
HF Energy	-449.194517
Nuclear repulsion energy	245.839027

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3036	2904	0.00
2	A₁	1316	1259	0.00
3	A₁	599	573	0.00
4	A₂	221	211	0.00
5	E	3116	2981	0.00
5	E	3116	2981	0.00
6	E	1471	1407	0.00
6	E	1471	1407	0.00
7	E	847	810	0.00
7	E	847	810	0.00
8	E	189	181	0.00
8	E	189	181	0.00
9	T₁	3116	2981	0.00
9	T₁	3116	2981	0.00
9	T₁	3116	2981	0.00
10	T₁	1467	1403	0.00
10	T₁	1467	1403	0.00
10	T₁	1467	1403	0.00
11	T₁	708	677	0.00
11	T₁	708	677	0.00
11	T₁	708	677	0.00
12	T₁	230	220	0.00
12	T₁	230	220	0.00
12	T₁	230	220	0.00
13	T₂	3119	2983	40.89
13	T₂	3119	2983	40.89
13	T₂	3119	2983	40.89
14	T₂	3034	2902	10.43
14	T₂	3034	2902	10.43
14	T₂	3034	2902	10.43
15	T₂	1485	1420	10.01
15	T₂	1485	1420	10.01
15	T₂	1485	1420	10.01
16	T₂	1306	1250	49.57
16	T₂	1306	1250	49.57
16	T₂	1306	1250	49.57
17	T₂	903	864	133.19
17	T₂	903	864	133.19
17	T₂	903	864	133.19
18	T₂	714	683	12.85
18	T₂	714	683	12.85
18	T₂	714	683	12.85
19	T₂	235	224	3.59
19	T₂	235	224	3.59
19	T₂	235	224	3.59

Unscaled Zero Point Vibrational Energy (zpe) 32683.7 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 31261.9 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/6-311G**

A	B	C
0.10319	0.10319	0.10319

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.084	1.084	1.084
C3	-1.084	-1.084	1.084
C4	-1.084	1.084	-1.084
C5	1.084	-1.084	-1.084
H6	1.731	0.482	1.731
H7	1.731	1.731	0.482
H8	0.482	1.731	1.731
H9	-1.731	-1.731	0.482
H10	-0.482	-1.731	1.731
H11	-1.731	-0.482	1.731
H12	-1.731	0.482	-1.731
H13	-1.731	1.731	-0.482
H14	-0.482	1.731	-1.731
H15	1.731	-1.731	-0.482
H16	0.482	-1.731	-1.731
H17	1.731	-0.482	-1.731

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8779	1.8779	1.8779	1.8779	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944	2.4944
C2	1.8779		3.0667	3.0667	3.0667	1.0943	1.0943	1.0943	4.0259	3.2856	3.2856	4.0259	3.2856	3.2856	3.2856	4.0259	3.2856
C3	1.8779	3.0667		3.0667	3.0667	3.2856	4.0259	3.2856	1.0943	1.0943	1.0943	3.2856	3.2856	4.0259	3.2856	3.2856	4.0259
C4	1.8779	3.0667	3.0667		3.0667	4.0259	3.2856	3.2856	3.2856	4.0259	3.2856	1.0943	1.0943	1.0943	4.0259	3.2856	3.2856
C5	1.8779	3.0667	3.0667	3.0667		3.2856	3.2856	4.0259	3.2856	3.2856	4.0259	3.2856	4.0259	3.2856	1.0943	1.0943	1.0943
H6	2.4944	1.0943	3.2856	4.0259	3.2856		1.7650	1.7650	4.2934	3.1296	3.5930	4.8946	4.2934	4.2934	3.1296	4.2934	3.5930
H7	2.4944	1.0943	4.0259	3.2856	3.2856	1.7650		1.7650	4.8946	4.2934	4.2934	4.2934	3.5930	3.1296	3.5930	4.2934	3.1296
H8	2.4944	1.0943	3.2856	3.2856	4.0259	1.7650	1.7650		4.2934	3.5930	3.1296	4.2934	3.1296	3.5930	4.2934	4.8946	4.2934
H9	2.4944	4.0259	1.0943	3.2856	3.2856	4.2934	4.8946	4.2934		1.7650	1.7650	3.1296	3.5930	4.2934	3.5930	3.1296	4.2934
H10	2.4944	3.2856	1.0943	4.0259	3.2856	3.1296	4.2934	3.5930	1.7650		1.7650	4.2934	4.2934	4.8946	3.1296	3.5930	4.2934
H11	2.4944	3.2856	1.0943	3.2856	4.0259	3.5930	4.2934	3.1296	1.7650	1.7650		3.5930	3.1296	4.2934	4.2934	4.2934	4.8946
H12	2.4944	4.0259	3.2856	1.0943	3.2856	4.8946	4.2934	4.2934	3.1296	4.2934	3.5930		1.7650	1.7650	4.2934	3.1296	3.5930
H13	2.4944	3.2856	3.2856	1.0943	4.0259	4.2934	3.5930	3.1296	3.5930	4.2934	3.1296	1.7650		1.7650	4.8946	4.2934	4.2934
H14	2.4944	3.2856	4.0259	1.0943	3.2856	4.2934	3.1296	3.5930	4.2934	4.8946	4.2934	1.7650	1.7650		4.2934	3.5930	3.1296
H15	2.4944	3.2856	3.2856	4.0259	1.0943	3.1296	3.5930	4.2934	3.5930	3.1296	4.2934	4.2934	4.8946	4.2934		1.7650	1.7650
H16	2.4944	4.0259	3.2856	3.2856	1.0943	4.2934	4.2934	4.8946	3.1296	3.5930	4.2934	3.1296	4.2934	3.5930	1.7650		1.7650
H17	2.4944	3.2856	4.0259	3.2856	1.0943	3.5930	3.1296	4.2934	4.2934	4.2934	4.8946	3.5930	4.2934	3.1296	1.7650	1.7650

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.375	Si1	C2	H7	111.375
Si1	C2	H8	111.375	Si1	C3	H9	111.375
Si1	C3	H10	111.375	Si1	C3	H11	111.375
Si1	C4	H12	111.375	Si1	C4	H13	111.375
Si1	C4	H14	111.375	Si1	C5	H15	111.375
Si1	C5	H16	111.375	Si1	C5	H17	111.375
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	107.502	H6	C2	H8	107.502
H7	C2	H8	107.502	H9	C3	H10	107.502
H9	C3	H11	107.502	H10	C3	H11	107.502
H12	C4	H13	107.502	H12	C4	H14	107.502
H13	C4	H14	107.502	H15	C5	H16	107.502
H15	C5	H17	107.502	H16	C5	H17	107.502

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	Si	1.001
2	C	-0.651
3	C	-0.651
4	C	-0.651
5	C	-0.651
6	H	0.133
7	H	0.133
8	H	0.133
9	H	0.133
10	H	0.133
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.133
15	H	0.133
16	H	0.133
17	H	0.133

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	-42.274	0.000	0.000
y	0.000	-42.274	0.000
z	0.000	0.000	-42.274

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	10.244	0.000	0.000
y	0.000	10.244	0.000
z	0.000	0.000	10.244

<r²> (average value of r²) Å²

<r²>	185.979
(<r²>)^1/2	13.637

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

using model chemistry: wB97X-D/6-311G**

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/6-311G**

States and conformations

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