CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pV(T+d)Z

	hartrees
Energy at 0K	-448.359588
Energy at 298.15K
Nuclear repulsion energy	246.293792

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 MP2/cc-pV(T+d)Z

Rotational Constants (cm^-1) from geometry optimized at MP2/cc-pV(T+d)Z

A	B	C
0.10350	0.10350	0.10350

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

Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.085	1.085	1.085
C3	-1.085	-1.085	1.085
C4	-1.085	1.085	-1.085
C5	1.085	-1.085	-1.085
H6	1.727	0.481	1.727
H7	1.727	1.727	0.481
H8	0.481	1.727	1.727
H9	-1.727	-1.727	0.481
H10	-0.481	-1.727	1.727
H11	-1.727	-0.481	1.727
H12	-1.727	0.481	-1.727
H13	-1.727	1.727	-0.481
H14	-0.481	1.727	-1.727
H15	1.727	-1.727	-0.481
H16	0.481	-1.727	-1.727
H17	1.727	-0.481	-1.727

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8785	1.8785	1.8785	1.8785	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890	2.4890
C2	1.8785		3.0677	3.0677	3.0677	1.0903	1.0903	1.0903	4.0214	3.2815	3.2815	4.0214	3.2815	3.2815	3.2815	4.0214	3.2815
C3	1.8785	3.0677		3.0677	3.0677	3.2815	4.0214	3.2815	1.0903	1.0903	1.0903	3.2815	3.2815	4.0214	3.2815	3.2815	4.0214
C4	1.8785	3.0677	3.0677		3.0677	4.0214	3.2815	3.2815	3.2815	4.0214	3.2815	1.0903	1.0903	1.0903	4.0214	3.2815	3.2815
C5	1.8785	3.0677	3.0677	3.0677		3.2815	3.2815	4.0214	3.2815	3.2815	4.0214	3.2815	4.0214	3.2815	1.0903	1.0903	1.0903
H6	2.4890	1.0903	3.2815	4.0214	3.2815		1.7614	1.7614	4.2841	3.1226	3.5852	4.8840	4.2841	4.2841	3.1226	4.2841	3.5852
H7	2.4890	1.0903	4.0214	3.2815	3.2815	1.7614		1.7614	4.8840	4.2841	4.2841	4.2841	3.5852	3.1226	3.5852	4.2841	3.1226
H8	2.4890	1.0903	3.2815	3.2815	4.0214	1.7614	1.7614		4.2841	3.5852	3.1226	4.2841	3.1226	3.5852	4.2841	4.8840	4.2841
H9	2.4890	4.0214	1.0903	3.2815	3.2815	4.2841	4.8840	4.2841		1.7614	1.7614	3.1226	3.5852	4.2841	3.5852	3.1226	4.2841
H10	2.4890	3.2815	1.0903	4.0214	3.2815	3.1226	4.2841	3.5852	1.7614		1.7614	4.2841	4.2841	4.8840	3.1226	3.5852	4.2841
H11	2.4890	3.2815	1.0903	3.2815	4.0214	3.5852	4.2841	3.1226	1.7614	1.7614		3.5852	3.1226	4.2841	4.2841	4.2841	4.8840
H12	2.4890	4.0214	3.2815	1.0903	3.2815	4.8840	4.2841	4.2841	3.1226	4.2841	3.5852		1.7614	1.7614	4.2841	3.1226	3.5852
H13	2.4890	3.2815	3.2815	1.0903	4.0214	4.2841	3.5852	3.1226	3.5852	4.2841	3.1226	1.7614		1.7614	4.8840	4.2841	4.2841
H14	2.4890	3.2815	4.0214	1.0903	3.2815	4.2841	3.1226	3.5852	4.2841	4.8840	4.2841	1.7614	1.7614		4.2841	3.5852	3.1226
H15	2.4890	3.2815	3.2815	4.0214	1.0903	3.1226	3.5852	4.2841	3.5852	3.1226	4.2841	4.2841	4.8840	4.2841		1.7614	1.7614
H16	2.4890	4.0214	3.2815	3.2815	1.0903	4.2841	4.2841	4.8840	3.1226	3.5852	4.2841	3.1226	4.2841	3.5852	1.7614		1.7614
H17	2.4890	3.2815	4.0214	3.2815	1.0903	3.5852	3.1226	4.2841	4.2841	4.2841	4.8840	3.5852	4.2841	3.1226	1.7614	1.7614

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.139	Si1	C2	H7	111.139
Si1	C2	H8	111.139	Si1	C3	H9	111.139
Si1	C3	H10	111.139	Si1	C3	H11	111.139
Si1	C4	H12	111.139	Si1	C4	H13	111.139
Si1	C4	H14	111.139	Si1	C5	H15	111.139
Si1	C5	H16	111.139	Si1	C5	H17	111.139
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	107.753	H6	C2	H8	107.753
H7	C2	H8	107.753	H9	C3	H10	107.753
H9	C3	H11	107.753	H10	C3	H11	107.753
H12	C4	H13	107.753	H12	C4	H14	107.753
H13	C4	H14	107.753	H15	C5	H16	107.753
H15	C5	H17	107.753	H16	C5	H17	107.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/cc-pV(T+d)Z

States and conformations

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

using model chemistry: MP2/cc-pV(T+d)Z

States and conformations

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