CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-449.203390
Energy at 298.15K	-449.214585
Nuclear repulsion energy	243.597613

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	2933	0.00
2	A₁	1272	1234	0.00
3	A₁	570	553	0.00
4	A₂	154	150	0.00
5	E	3101	3008	0.00
5	E	3101	3008	0.00
6	E	1432	1389	0.00
6	E	1432	1389	0.00
7	E	827	802	0.00
7	E	827	802	0.00
8	E	182	176	0.00
8	E	182	176	0.00
9	T₁	3102	3009	0.00
9	T₁	3102	3009	0.00
9	T₁	3102	3009	0.00
10	T₁	1429	1386	0.00
10	T₁	1429	1386	0.00
10	T₁	1429	1386	0.00
11	T₁	688	667	0.00
11	T₁	688	667	0.00
11	T₁	688	667	0.00
12	T₁	162	157	0.00
12	T₁	162	157	0.00
12	T₁	162	157	0.00
13	T₂	3104	3011	38.35
13	T₂	3104	3011	38.35
13	T₂	3104	3011	38.35
14	T₂	3021	2930	14.01
14	T₂	3021	2930	14.01
14	T₂	3021	2930	14.01
15	T₂	1445	1402	3.70
15	T₂	1445	1402	3.70
15	T₂	1445	1402	3.70
16	T₂	1265	1227	21.46
16	T₂	1265	1227	21.46
16	T₂	1265	1227	21.46
17	T₂	873	847	127.59
17	T₂	873	847	127.59
17	T₂	873	847	127.59
18	T₂	688	668	13.93
18	T₂	688	668	13.93
18	T₂	688	668	13.93
19	T₂	223	216	2.54
19	T₂	223	216	2.54
19	T₂	223	216	2.54

Unscaled Zero Point Vibrational Energy (zpe) 32050.6 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 31089.1 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/cc-pVDZ

A	B	C
0.10128	0.10128	0.10128

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.096	1.096	1.096
C3	-1.096	-1.096	1.096
C4	-1.096	1.096	-1.096
C5	1.096	-1.096	-1.096
H6	1.746	0.486	1.746
H7	1.746	1.746	0.486
H8	0.486	1.746	1.746
H9	-1.746	-1.746	0.486
H10	-0.486	-1.746	1.746
H11	-1.746	-0.486	1.746
H12	-1.746	0.486	-1.746
H13	-1.746	1.746	-0.486
H14	-0.486	1.746	-1.746
H15	1.746	-1.746	-0.486
H16	0.486	-1.746	-1.746
H17	1.746	-0.486	-1.746

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8987	1.8987	1.8987	1.8987	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172	2.5172
C2	1.8987		3.1006	3.1006	3.1006	1.1033	1.1033	1.1033	4.0661	3.3178	3.3178	4.0661	3.3178	3.3178	3.3178	4.0661	3.3178
C3	1.8987	3.1006		3.1006	3.1006	3.3178	4.0661	3.3178	1.1033	1.1033	1.1033	3.3178	3.3178	4.0661	3.3178	3.3178	4.0661
C4	1.8987	3.1006	3.1006		3.1006	4.0661	3.3178	3.3178	3.3178	4.0661	3.3178	1.1033	1.1033	1.1033	4.0661	3.3178	3.3178
C5	1.8987	3.1006	3.1006	3.1006		3.3178	3.3178	4.0661	3.3178	3.3178	4.0661	3.3178	4.0661	3.3178	1.1033	1.1033	1.1033
H6	2.5172	1.1033	3.3178	4.0661	3.3178		1.7819	1.7819	4.3327	3.1576	3.6257	4.9396	4.3327	4.3327	3.1576	4.3327	3.6257
H7	2.5172	1.1033	4.0661	3.3178	3.3178	1.7819		1.7819	4.9396	4.3327	4.3327	4.3327	3.6257	3.1576	3.6257	4.3327	3.1576
H8	2.5172	1.1033	3.3178	3.3178	4.0661	1.7819	1.7819		4.3327	3.6257	3.1576	4.3327	3.1576	3.6257	4.3327	4.9396	4.3327
H9	2.5172	4.0661	1.1033	3.3178	3.3178	4.3327	4.9396	4.3327		1.7819	1.7819	3.1576	3.6257	4.3327	3.6257	3.1576	4.3327
H10	2.5172	3.3178	1.1033	4.0661	3.3178	3.1576	4.3327	3.6257	1.7819		1.7819	4.3327	4.3327	4.9396	3.1576	3.6257	4.3327
H11	2.5172	3.3178	1.1033	3.3178	4.0661	3.6257	4.3327	3.1576	1.7819	1.7819		3.6257	3.1576	4.3327	4.3327	4.3327	4.9396
H12	2.5172	4.0661	3.3178	1.1033	3.3178	4.9396	4.3327	4.3327	3.1576	4.3327	3.6257		1.7819	1.7819	4.3327	3.1576	3.6257
H13	2.5172	3.3178	3.3178	1.1033	4.0661	4.3327	3.6257	3.1576	3.6257	4.3327	3.1576	1.7819		1.7819	4.9396	4.3327	4.3327
H14	2.5172	3.3178	4.0661	1.1033	3.3178	4.3327	3.1576	3.6257	4.3327	4.9396	4.3327	1.7819	1.7819		4.3327	3.6257	3.1576
H15	2.5172	3.3178	3.3178	4.0661	1.1033	3.1576	3.6257	4.3327	3.6257	3.1576	4.3327	4.3327	4.9396	4.3327		1.7819	1.7819
H16	2.5172	4.0661	3.3178	3.3178	1.1033	4.3327	4.3327	4.9396	3.1576	3.6257	4.3327	3.1576	4.3327	3.6257	1.7819		1.7819
H17	2.5172	3.3178	4.0661	3.3178	1.1033	3.6257	3.1576	4.3327	4.3327	4.3327	4.9396	3.6257	4.3327	3.1576	1.7819	1.7819

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.182	Si1	C2	H7	111.182
Si1	C2	H8	111.182	Si1	C3	H9	111.182
Si1	C3	H10	111.182	Si1	C3	H11	111.182
Si1	C4	H12	111.182	Si1	C4	H13	111.182
Si1	C4	H14	111.182	Si1	C5	H15	111.182
Si1	C5	H16	111.182	Si1	C5	H17	111.182
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	107.707	H6	C2	H8	107.707
H7	C2	H8	107.707	H9	C3	H10	107.707
H9	C3	H11	107.707	H10	C3	H11	107.707
H12	C4	H13	107.707	H12	C4	H14	107.707
H13	C4	H14	107.707	H15	C5	H16	107.707
H15	C5	H17	107.707	H16	C5	H17	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	Si	0.294
2	C	-0.166
3	C	-0.166
4	C	-0.166
5	C	-0.166
6	H	0.031
7	H	0.031
8	H	0.031
9	H	0.031
10	H	0.031
11	H	0.031
12	H	0.031
13	H	0.031
14	H	0.031
15	H	0.031
16	H	0.031
17	H	0.031

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	-42.207	0.000	0.000
y	0.000	-42.207	0.000
z	0.000	0.000	-42.207

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	10.257	0.000	0.000
y	0.000	10.257	0.000
z	0.000	0.000	10.257

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

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