CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G*

	hartrees
Energy at 0K	-448.023127
Energy at 298.15K	-448.034608
HF Energy	-447.413047
Nuclear repulsion energy	245.047381

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 MP2/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3095	2919	0.00
2	A₁	1379	1300	0.00
3	A₁	598	564	0.00
4	A₂	152	143	0.00
5	E	3187	3005	0.00
5	E	3187	3005	0.00
6	E	1521	1435	0.00
6	E	1521	1435	0.00
7	E	878	828	0.00
7	E	878	828	0.00
8	E	184	173	0.00
8	E	184	173	0.00
9	T₁	3187	3005	0.00
9	T₁	3187	3005	0.00
9	T₁	3187	3005	0.00
10	T₁	1518	1431	0.00
10	T₁	1518	1431	0.00
10	T₁	1518	1431	0.00
11	T₁	725	683	0.00
11	T₁	725	683	0.00
11	T₁	725	683	0.00
12	T₁	180	169	0.00
12	T₁	180	169	0.00
12	T₁	180	169	0.00
13	T₂	3189	3007	32.63
13	T₂	3189	3007	32.63
13	T₂	3189	3007	32.63
14	T₂	3095	2919	4.99
14	T₂	3095	2919	4.99
14	T₂	3095	2919	4.99
15	T₂	1538	1451	6.85
15	T₂	1538	1451	6.85
15	T₂	1538	1451	6.85
16	T₂	1366	1288	41.92
16	T₂	1366	1288	41.92
16	T₂	1366	1288	41.92
17	T₂	939	885	143.08
17	T₂	939	885	143.08
17	T₂	939	885	143.08
18	T₂	719	678	12.27
18	T₂	719	678	12.27
18	T₂	719	678	12.27
19	T₂	232	218	2.76
19	T₂	232	218	2.76
19	T₂	232	218	2.76

Unscaled Zero Point Vibrational Energy (zpe) 33408.7 cm^-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 31504.4 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 MP2/6-31G*

A	B	C
0.10242	0.10242	0.10242

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

Geometric Data calculated at MP2/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.089	1.089	1.089
C3	-1.089	-1.089	1.089
C4	-1.089	1.089	-1.089
C5	1.089	-1.089	-1.089
H6	1.736	0.489	1.736
H7	1.736	1.736	0.489
H8	0.489	1.736	1.736
H9	-1.736	-1.736	0.489
H10	-0.489	-1.736	1.736
H11	-1.736	-0.489	1.736
H12	-1.736	0.489	-1.736
H13	-1.736	1.736	-0.489
H14	-0.489	1.736	-1.736
H15	1.736	-1.736	-0.489
H16	0.489	-1.736	-1.736
H17	1.736	-0.489	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8854	1.8854	1.8854	1.8854	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038	2.5038
C2	1.8854		3.0789	3.0789	3.0789	1.0949	1.0949	1.0949	4.0398	3.2998	3.2998	4.0398	3.2998	3.2998	3.2998	4.0398	3.2998
C3	1.8854	3.0789		3.0789	3.0789	3.2998	4.0398	3.2998	1.0949	1.0949	1.0949	3.2998	3.2998	4.0398	3.2998	3.2998	4.0398
C4	1.8854	3.0789	3.0789		3.0789	4.0398	3.2998	3.2998	3.2998	4.0398	3.2998	1.0949	1.0949	1.0949	4.0398	3.2998	3.2998
C5	1.8854	3.0789	3.0789	3.0789		3.2998	3.2998	4.0398	3.2998	3.2998	4.0398	3.2998	4.0398	3.2998	1.0949	1.0949	1.0949
H6	2.5038	1.0949	3.2998	4.0398	3.2998		1.7640	1.7640	4.3091	3.1472	3.6079	4.9112	4.3091	4.3091	3.1472	4.3091	3.6079
H7	2.5038	1.0949	4.0398	3.2998	3.2998	1.7640		1.7640	4.9112	4.3091	4.3091	4.3091	3.6079	3.1472	3.6079	4.3091	3.1472
H8	2.5038	1.0949	3.2998	3.2998	4.0398	1.7640	1.7640		4.3091	3.6079	3.1472	4.3091	3.1472	3.6079	4.3091	4.9112	4.3091
H9	2.5038	4.0398	1.0949	3.2998	3.2998	4.3091	4.9112	4.3091		1.7640	1.7640	3.1472	3.6079	4.3091	3.6079	3.1472	4.3091
H10	2.5038	3.2998	1.0949	4.0398	3.2998	3.1472	4.3091	3.6079	1.7640		1.7640	4.3091	4.3091	4.9112	3.1472	3.6079	4.3091
H11	2.5038	3.2998	1.0949	3.2998	4.0398	3.6079	4.3091	3.1472	1.7640	1.7640		3.6079	3.1472	4.3091	4.3091	4.3091	4.9112
H12	2.5038	4.0398	3.2998	1.0949	3.2998	4.9112	4.3091	4.3091	3.1472	4.3091	3.6079		1.7640	1.7640	4.3091	3.1472	3.6079
H13	2.5038	3.2998	3.2998	1.0949	4.0398	4.3091	3.6079	3.1472	3.6079	4.3091	3.1472	1.7640		1.7640	4.9112	4.3091	4.3091
H14	2.5038	3.2998	4.0398	1.0949	3.2998	4.3091	3.1472	3.6079	4.3091	4.9112	4.3091	1.7640	1.7640		4.3091	3.6079	3.1472
H15	2.5038	3.2998	3.2998	4.0398	1.0949	3.1472	3.6079	4.3091	3.6079	3.1472	4.3091	4.3091	4.9112	4.3091		1.7640	1.7640
H16	2.5038	4.0398	3.2998	3.2998	1.0949	4.3091	4.3091	4.9112	3.1472	3.6079	4.3091	3.1472	4.3091	3.6079	1.7640		1.7640
H17	2.5038	3.2998	4.0398	3.2998	1.0949	3.6079	3.1472	4.3091	4.3091	4.3091	4.9112	3.6079	4.3091	3.1472	1.7640	1.7640

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.536	Si1	C2	H7	111.536
Si1	C2	H8	111.536	Si1	C3	H9	111.536
Si1	C3	H10	111.536	Si1	C3	H11	111.536
Si1	C4	H12	111.536	Si1	C4	H13	111.536
Si1	C4	H14	111.536	Si1	C5	H15	111.536
Si1	C5	H16	111.536	Si1	C5	H17	111.536
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	107.330	H6	C2	H8	107.330
H7	C2	H8	107.330	H9	C3	H10	107.330
H9	C3	H11	107.330	H10	C3	H11	107.330
H12	C4	H13	107.330	H12	C4	H14	107.330
H13	C4	H14	107.330	H15	C5	H16	107.330
H15	C5	H17	107.330	H16	C5	H17	107.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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