CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-442.551300
Energy at 298.15K	-442.562809
HF Energy	-442.294913
Nuclear repulsion energy	245.538016

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=FULL/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3366	2992	0.00
2	A₁	1586	1410	0.00
3	A₁	681	606	0.00
4	A₂	131	116	0.00
5	E	3544	3150	0.00
5	E	3544	3150	0.00
6	E	1753	1558	0.00
6	E	1753	1558	0.00
7	E	1017	904	0.00
7	E	1017	904	0.00
8	E	217	193	0.00
8	E	217	193	0.00
9	T₁	3543	3149	0.00
9	T₁	3543	3149	0.00
9	T₁	3543	3149	0.00
10	T₁	1751	1557	0.00
10	T₁	1751	1557	0.00
10	T₁	1751	1557	0.00
11	T₁	902	802	0.00
11	T₁	902	802	0.00
11	T₁	902	802	0.00
12	T₁	141	125	0.00
12	T₁	141	125	0.00
12	T₁	141	125	0.00
13	T₂	3544	3150	6.22
13	T₂	3544	3150	6.22
13	T₂	3544	3150	6.22
14	T₂	3367	2992	1.22
14	T₂	3367	2992	1.22
14	T₂	3367	2992	1.22
15	T₂	1756	1561	0.94
15	T₂	1756	1561	0.94
15	T₂	1756	1561	0.94
16	T₂	1572	1397	0.08
16	T₂	1572	1397	0.08
16	T₂	1572	1397	0.08
17	T₂	1076	957	110.99
17	T₂	1076	957	110.99
17	T₂	1076	957	110.99
18	T₂	845	751	3.58
18	T₂	845	751	3.58
18	T₂	845	751	3.58
19	T₂	265	236	8.31
19	T₂	265	236	8.31
19	T₂	265	236	8.31

Unscaled Zero Point Vibrational Energy (zpe) 37553.8 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 33381.6 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 MP2=FULL/STO-3G

A	B	C
0.10309	0.10309	0.10309

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

Geometric Data calculated at MP2=FULL/STO-3G

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	1.736	0.482	1.736
H7	1.736	1.736	0.482
H8	0.482	1.736	1.736
H9	-1.736	-1.736	0.482
H10	-0.482	-1.736	1.736
H11	-1.736	-0.482	1.736
H12	-1.736	0.482	-1.736
H13	-1.736	1.736	-0.482
H14	-0.482	1.736	-1.736
H15	1.736	-1.736	-0.482
H16	0.482	-1.736	-1.736
H17	1.736	-0.482	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8795	1.8795	1.8795	1.8795	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022	2.5022
C2	1.8795		3.0692	3.0692	3.0692	1.1007	1.1007	1.1007	4.0352	3.2923	3.2923	4.0352	3.2923	3.2923	3.2923	4.0352	3.2923
C3	1.8795	3.0692		3.0692	3.0692	3.2923	4.0352	3.2923	1.1007	1.1007	1.1007	3.2923	3.2923	4.0352	3.2923	3.2923	4.0352
C4	1.8795	3.0692	3.0692		3.0692	4.0352	3.2923	3.2923	3.2923	4.0352	3.2923	1.1007	1.1007	1.1007	4.0352	3.2923	3.2923
C5	1.8795	3.0692	3.0692	3.0692		3.2923	3.2923	4.0352	3.2923	3.2923	4.0352	3.2923	4.0352	3.2923	1.1007	1.1007	1.1007
H6	2.5022	1.1007	3.2923	4.0352	3.2923		1.7737	1.7737	4.3070	3.1370	3.6037	4.9106	4.3070	4.3070	3.1370	4.3070	3.6037
H7	2.5022	1.1007	4.0352	3.2923	3.2923	1.7737		1.7737	4.9106	4.3070	4.3070	4.3070	3.6037	3.1370	3.6037	4.3070	3.1370
H8	2.5022	1.1007	3.2923	3.2923	4.0352	1.7737	1.7737		4.3070	3.6037	3.1370	4.3070	3.1370	3.6037	4.3070	4.9106	4.3070
H9	2.5022	4.0352	1.1007	3.2923	3.2923	4.3070	4.9106	4.3070		1.7737	1.7737	3.1370	3.6037	4.3070	3.6037	3.1370	4.3070
H10	2.5022	3.2923	1.1007	4.0352	3.2923	3.1370	4.3070	3.6037	1.7737		1.7737	4.3070	4.3070	4.9106	3.1370	3.6037	4.3070
H11	2.5022	3.2923	1.1007	3.2923	4.0352	3.6037	4.3070	3.1370	1.7737	1.7737		3.6037	3.1370	4.3070	4.3070	4.3070	4.9106
H12	2.5022	4.0352	3.2923	1.1007	3.2923	4.9106	4.3070	4.3070	3.1370	4.3070	3.6037		1.7737	1.7737	4.3070	3.1370	3.6037
H13	2.5022	3.2923	3.2923	1.1007	4.0352	4.3070	3.6037	3.1370	3.6037	4.3070	3.1370	1.7737		1.7737	4.9106	4.3070	4.3070
H14	2.5022	3.2923	4.0352	1.1007	3.2923	4.3070	3.1370	3.6037	4.3070	4.9106	4.3070	1.7737	1.7737		4.3070	3.6037	3.1370
H15	2.5022	3.2923	3.2923	4.0352	1.1007	3.1370	3.6037	4.3070	3.6037	3.1370	4.3070	4.3070	4.9106	4.3070		1.7737	1.7737
H16	2.5022	4.0352	3.2923	3.2923	1.1007	4.3070	4.3070	4.9106	3.1370	3.6037	4.3070	3.1370	4.3070	3.6037	1.7737		1.7737
H17	2.5022	3.2923	4.0352	3.2923	1.1007	3.6037	3.1370	4.3070	4.3070	4.3070	4.9106	3.6037	4.3070	3.1370	1.7737	1.7737

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.509	Si1	C2	H7	111.509
Si1	C2	H8	111.509	Si1	C3	H9	111.509
Si1	C3	H10	111.509	Si1	C3	H11	111.509
Si1	C4	H12	111.509	Si1	C4	H13	111.509
Si1	C4	H14	111.509	Si1	C5	H15	111.509
Si1	C5	H16	111.509	Si1	C5	H17	111.509
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	107.359	H6	C2	H8	107.359
H7	C2	H8	107.359	H9	C3	H10	107.359
H9	C3	H11	107.359	H10	C3	H11	107.359
H12	C4	H13	107.359	H12	C4	H14	107.359
H13	C4	H14	107.359	H15	C5	H16	107.359
H15	C5	H17	107.359	H16	C5	H17	107.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/STO-3G

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: MP2=FULL/STO-3G

States and conformations

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