CCCBDB calculation results Page

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

Energy calculated at B3LYP/SDD

	hartrees
Energy at 0K	-449.159940
Energy at 298.15K	-449.171210
Nuclear repulsion energy	242.558119

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/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3034	2917	0.00
2	A₁	1353	1301	0.00
3	A₁	570	548	0.00
4	A₂	130	125	0.00
5	E	3126	3005	0.00
5	E	3126	3005	0.00
6	E	1493	1436	0.00
6	E	1493	1436	0.00
7	E	898	863	0.00
7	E	898	863	0.00
8	E	184	176	0.00
8	E	184	176	0.00
9	T₁	3126	3005	0.00
9	T₁	3126	3005	0.00
9	T₁	3126	3005	0.00
10	T₁	1489	1431	0.00
10	T₁	1489	1431	0.00
10	T₁	1489	1431	0.00
11	T₁	765	735	0.00
11	T₁	765	735	0.00
11	T₁	765	735	0.00
12	T₁	143	137	0.00
12	T₁	143	137	0.00
12	T₁	143	137	0.00
13	T₂	3130	3009	67.92
13	T₂	3130	3009	67.92
13	T₂	3130	3009	67.92
14	T₂	3031	2914	25.41
14	T₂	3031	2914	25.41
14	T₂	3031	2914	25.41
15	T₂	1504	1446	16.71
15	T₂	1504	1446	16.71
15	T₂	1504	1446	16.71
16	T₂	1342	1290	47.07
16	T₂	1342	1290	47.07
16	T₂	1342	1290	47.07
17	T₂	950	914	149.81
17	T₂	950	914	149.81
17	T₂	950	914	149.81
18	T₂	700	673	13.53
18	T₂	700	673	13.53
18	T₂	700	673	13.53
19	T₂	225	217	3.42
19	T₂	225	217	3.42
19	T₂	225	217	3.42

Unscaled Zero Point Vibrational Energy (zpe) 32850.6 cm^-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 31579.3 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/SDD

A	B	C
0.10011	0.10011	0.10011

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

Geometric Data calculated at B3LYP/SDD

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.104	1.104	1.104
C3	-1.104	-1.104	1.104
C4	-1.104	1.104	-1.104
C5	1.104	-1.104	-1.104
H6	1.751	0.496	1.751
H7	1.751	1.751	0.496
H8	0.496	1.751	1.751
H9	-1.751	-1.751	0.496
H10	-0.496	-1.751	1.751
H11	-1.751	-0.496	1.751
H12	-1.751	0.496	-1.751
H13	-1.751	1.751	-0.496
H14	-0.496	1.751	-1.751
H15	1.751	-1.751	-0.496
H16	0.496	-1.751	-1.751
H17	1.751	-0.496	-1.751

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9118	1.9118	1.9118	1.9118	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254	2.5254
C2	1.9118		3.1220	3.1220	3.1220	1.0986	1.0986	1.0986	4.0827	3.3359	3.3359	4.0827	3.3359	3.3359	3.3359	4.0827	3.3359
C3	1.9118	3.1220		3.1220	3.1220	3.3359	4.0827	3.3359	1.0986	1.0986	1.0986	3.3359	3.3359	4.0827	3.3359	3.3359	4.0827
C4	1.9118	3.1220	3.1220		3.1220	4.0827	3.3359	3.3359	3.3359	4.0827	3.3359	1.0986	1.0986	1.0986	4.0827	3.3359	3.3359
C5	1.9118	3.1220	3.1220	3.1220		3.3359	3.3359	4.0827	3.3359	3.3359	4.0827	3.3359	4.0827	3.3359	1.0986	1.0986	1.0986
H6	2.5254	1.0986	3.3359	4.0827	3.3359		1.7746	1.7746	4.3459	3.1778	3.6397	4.9524	4.3459	4.3459	3.1778	4.3459	3.6397
H7	2.5254	1.0986	4.0827	3.3359	3.3359	1.7746		1.7746	4.9524	4.3459	4.3459	4.3459	3.6397	3.1778	3.6397	4.3459	3.1778
H8	2.5254	1.0986	3.3359	3.3359	4.0827	1.7746	1.7746		4.3459	3.6397	3.1778	4.3459	3.1778	3.6397	4.3459	4.9524	4.3459
H9	2.5254	4.0827	1.0986	3.3359	3.3359	4.3459	4.9524	4.3459		1.7746	1.7746	3.1778	3.6397	4.3459	3.6397	3.1778	4.3459
H10	2.5254	3.3359	1.0986	4.0827	3.3359	3.1778	4.3459	3.6397	1.7746		1.7746	4.3459	4.3459	4.9524	3.1778	3.6397	4.3459
H11	2.5254	3.3359	1.0986	3.3359	4.0827	3.6397	4.3459	3.1778	1.7746	1.7746		3.6397	3.1778	4.3459	4.3459	4.3459	4.9524
H12	2.5254	4.0827	3.3359	1.0986	3.3359	4.9524	4.3459	4.3459	3.1778	4.3459	3.6397		1.7746	1.7746	4.3459	3.1778	3.6397
H13	2.5254	3.3359	3.3359	1.0986	4.0827	4.3459	3.6397	3.1778	3.6397	4.3459	3.1778	1.7746		1.7746	4.9524	4.3459	4.3459
H14	2.5254	3.3359	4.0827	1.0986	3.3359	4.3459	3.1778	3.6397	4.3459	4.9524	4.3459	1.7746	1.7746		4.3459	3.6397	3.1778
H15	2.5254	3.3359	3.3359	4.0827	1.0986	3.1778	3.6397	4.3459	3.6397	3.1778	4.3459	4.3459	4.9524	4.3459		1.7746	1.7746
H16	2.5254	4.0827	3.3359	3.3359	1.0986	4.3459	4.3459	4.9524	3.1778	3.6397	4.3459	3.1778	4.3459	3.6397	1.7746		1.7746
H17	2.5254	3.3359	4.0827	3.3359	1.0986	3.6397	3.1778	4.3459	4.3459	4.3459	4.9524	3.6397	4.3459	3.1778	1.7746	1.7746

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.151	Si1	C2	H7	111.151
Si1	C2	H8	111.151	Si1	C3	H9	111.151
Si1	C3	H10	111.151	Si1	C3	H11	111.151
Si1	C4	H12	111.151	Si1	C4	H13	111.151
Si1	C4	H14	111.151	Si1	C5	H15	111.151
Si1	C5	H16	111.151	Si1	C5	H17	111.151
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	107.741	H6	C2	H8	107.741
H7	C2	H8	107.741	H9	C3	H10	107.741
H9	C3	H11	107.741	H10	C3	H11	107.741
H12	C4	H13	107.741	H12	C4	H14	107.741
H13	C4	H14	107.741	H15	C5	H16	107.741
H15	C5	H17	107.741	H16	C5	H17	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD Charges (e)

Number	Element	Mulliken
1	Si	1.380
2	C	-0.993
3	C	-0.993
4	C	-0.993
5	C	-0.993
6	H	0.216
7	H	0.216
8	H	0.216
9	H	0.216
10	H	0.216
11	H	0.216
12	H	0.216
13	H	0.216
14	H	0.216
15	H	0.216
16	H	0.216
17	H	0.216

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	-42.398	0.000	0.000
y	0.000	-42.398	0.000
z	0.000	0.000	-42.398

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	9.796	0.000	0.000
y	0.000	9.796	0.000
z	0.000	0.000	9.796

<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/SDD

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/SDD

States and conformations

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