CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G*

	hartrees
Energy at 0K	-448.095797
Energy at 298.15K	-448.107205
HF Energy	-447.412594
Nuclear repulsion energy	244.491586

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 QCISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3053	2907	0.00
2	A₁	1375	1310	0.00
3	A₁	593	565	0.00
4	A₂	146	139	0.00
5	E	3131	2981	0.00
5	E	3131	2981	0.00
6	E	1509	1437	0.00
6	E	1509	1437	0.00
7	E	873	831	0.00
7	E	873	831	0.00
8	E	183	174	0.00
8	E	183	174	0.00
9	T₁	3131	2981	0.00
9	T₁	3131	2981	0.00
9	T₁	3131	2981	0.00
10	T₁	1506	1434	0.00
10	T₁	1506	1434	0.00
10	T₁	1506	1434	0.00
11	T₁	723	688	0.00
11	T₁	723	688	0.00
11	T₁	723	688	0.00
12	T₁	172	163	0.00
12	T₁	172	163	0.00
12	T₁	172	163	0.00
13	T₂	3133	2984	48.37
13	T₂	3133	2984	48.37
13	T₂	3133	2984	48.37
14	T₂	3051	2906	9.36
14	T₂	3051	2906	9.36
14	T₂	3051	2906	9.36
15	T₂	1525	1452	6.23
15	T₂	1525	1452	6.23
15	T₂	1525	1452	6.23
16	T₂	1363	1298	37.18
16	T₂	1363	1298	37.18
16	T₂	1363	1298	37.18
17	T₂	934	890	135.91
17	T₂	934	890	135.91
17	T₂	934	890	135.91
18	T₂	714	680	12.63
18	T₂	714	680	12.63
18	T₂	714	680	12.63
19	T₂	231	220	3.06
19	T₂	231	220	3.06
19	T₂	231	220	3.06

Unscaled Zero Point Vibrational Energy (zpe) 33000.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 31426.6 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 QCISD/6-31G*

A	B	C
0.10199	0.10199	0.10199

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

Geometric Data calculated at QCISD/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.092	1.092	1.092
C3	-1.092	-1.092	1.092
C4	-1.092	1.092	-1.092
C5	1.092	-1.092	-1.092
H6	1.741	0.488	1.741
H7	1.741	1.741	0.488
H8	0.488	1.741	1.741
H9	-1.741	-1.741	0.488
H10	-0.488	-1.741	1.741
H11	-1.741	-0.488	1.741
H12	-1.741	0.488	-1.741
H13	-1.741	1.741	-0.488
H14	-0.488	1.741	-1.741
H15	1.741	-1.741	-0.488
H16	0.488	-1.741	-1.741
H17	1.741	-0.488	-1.741

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8915	1.8915	1.8915	1.8915	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099	2.5099
C2	1.8915		3.0889	3.0889	3.0889	1.0984	1.0984	1.0984	4.0516	3.3082	3.3082	4.0516	3.3082	3.3082	3.3082	4.0516	3.3082
C3	1.8915	3.0889		3.0889	3.0889	3.3082	4.0516	3.3082	1.0984	1.0984	1.0984	3.3082	3.3082	4.0516	3.3082	3.3082	4.0516
C4	1.8915	3.0889	3.0889		3.0889	4.0516	3.3082	3.3082	3.3082	4.0516	3.3082	1.0984	1.0984	1.0984	4.0516	3.3082	3.3082
C5	1.8915	3.0889	3.0889	3.0889		3.3082	3.3082	4.0516	3.3082	3.3082	4.0516	3.3082	4.0516	3.3082	1.0984	1.0984	1.0984
H6	2.5099	1.0984	3.3082	4.0516	3.3082		1.7714	1.7714	4.3198	3.1525	3.6161	4.9239	4.3198	4.3198	3.1525	4.3198	3.6161
H7	2.5099	1.0984	4.0516	3.3082	3.3082	1.7714		1.7714	4.9239	4.3198	4.3198	4.3198	3.6161	3.1525	3.6161	4.3198	3.1525
H8	2.5099	1.0984	3.3082	3.3082	4.0516	1.7714	1.7714		4.3198	3.6161	3.1525	4.3198	3.1525	3.6161	4.3198	4.9239	4.3198
H9	2.5099	4.0516	1.0984	3.3082	3.3082	4.3198	4.9239	4.3198		1.7714	1.7714	3.1525	3.6161	4.3198	3.6161	3.1525	4.3198
H10	2.5099	3.3082	1.0984	4.0516	3.3082	3.1525	4.3198	3.6161	1.7714		1.7714	4.3198	4.3198	4.9239	3.1525	3.6161	4.3198
H11	2.5099	3.3082	1.0984	3.3082	4.0516	3.6161	4.3198	3.1525	1.7714	1.7714		3.6161	3.1525	4.3198	4.3198	4.3198	4.9239
H12	2.5099	4.0516	3.3082	1.0984	3.3082	4.9239	4.3198	4.3198	3.1525	4.3198	3.6161		1.7714	1.7714	4.3198	3.1525	3.6161
H13	2.5099	3.3082	3.3082	1.0984	4.0516	4.3198	3.6161	3.1525	3.6161	4.3198	3.1525	1.7714		1.7714	4.9239	4.3198	4.3198
H14	2.5099	3.3082	4.0516	1.0984	3.3082	4.3198	3.1525	3.6161	4.3198	4.9239	4.3198	1.7714	1.7714		4.3198	3.6161	3.1525
H15	2.5099	3.3082	3.3082	4.0516	1.0984	3.1525	3.6161	4.3198	3.6161	3.1525	4.3198	4.3198	4.9239	4.3198		1.7714	1.7714
H16	2.5099	4.0516	3.3082	3.3082	1.0984	4.3198	4.3198	4.9239	3.1525	3.6161	4.3198	3.1525	4.3198	3.6161	1.7714		1.7714
H17	2.5099	3.3082	4.0516	3.3082	1.0984	3.6161	3.1525	4.3198	4.3198	4.3198	4.9239	3.6161	4.3198	3.1525	1.7714	1.7714

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.388	Si1	C2	H7	111.388
Si1	C2	H8	111.388	Si1	C3	H9	111.388
Si1	C3	H10	111.388	Si1	C3	H11	111.388
Si1	C4	H12	111.388	Si1	C4	H13	111.388
Si1	C4	H14	111.388	Si1	C5	H15	111.388
Si1	C5	H16	111.388	Si1	C5	H17	111.388
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	107.488	H6	C2	H8	107.488
H7	C2	H8	107.488	H9	C3	H10	107.488
H9	C3	H11	107.488	H10	C3	H11	107.488
H12	C4	H13	107.488	H12	C4	H14	107.488
H13	C4	H14	107.488	H15	C5	H16	107.488
H15	C5	H17	107.488	H16	C5	H17	107.488

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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