CCCBDB calculation results Page

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

Energy calculated at TPSSh/6-31G(2df,p)

	hartrees
Energy at 0K	-449.227041
Energy at 298.15K	-449.238171
HF Energy	-449.227041
Nuclear repulsion energy	244.915897

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 TPSSh/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	2918	0.00
2	A₁	1306	1260	0.00
3	A₁	578	558	0.00
4	A₂	155	150	0.00
5	E	3097	2988	0.00
5	E	3097	2988	0.00
6	E	1471	1420	0.00
6	E	1471	1420	0.00
7	E	833	804	0.00
7	E	833	804	0.00
8	E	173	167	0.00
8	E	173	167	0.00
9	T₁	3097	2989	0.00
9	T₁	3097	2989	0.00
9	T₁	3097	2989	0.00
10	T₁	1470	1419	0.00
10	T₁	1470	1419	0.00
10	T₁	1470	1419	0.00
11	T₁	684	660	0.00
11	T₁	684	660	0.00
11	T₁	684	660	0.00
12	T₁	157	152	0.00
12	T₁	157	152	0.00
12	T₁	157	152	0.00
13	T₂	3101	2992	48.33
13	T₂	3101	2992	48.33
13	T₂	3101	2992	48.33
14	T₂	3021	2916	12.20
14	T₂	3021	2916	12.20
14	T₂	3021	2916	12.20
15	T₂	1486	1434	2.04
15	T₂	1486	1434	2.04
15	T₂	1486	1434	2.04
16	T₂	1298	1252	17.29
16	T₂	1298	1252	17.29
16	T₂	1298	1252	17.29
17	T₂	882	851	131.72
17	T₂	882	851	131.72
17	T₂	882	851	131.72
18	T₂	695	671	12.48
18	T₂	695	671	12.48
18	T₂	695	671	12.48
19	T₂	213	206	1.78
19	T₂	213	206	1.78
19	T₂	213	206	1.78

Unscaled Zero Point Vibrational Energy (zpe) 32262.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31133.5 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 TPSSh/6-31G(2df,p)

A	B	C
0.10234	0.10234	0.10234

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

Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.087	1.087	1.087
C3	-1.087	-1.087	1.087
C4	-1.087	1.087	-1.087
C5	1.087	-1.087	-1.087
H6	1.736	0.488	1.736
H7	1.736	1.736	0.488
H8	0.488	1.736	1.736
H9	-1.736	-1.736	0.488
H10	-0.488	-1.736	1.736
H11	-1.736	-0.488	1.736
H12	-1.736	0.488	-1.736
H13	-1.736	1.736	-0.488
H14	-0.488	1.736	-1.736
H15	1.736	-1.736	-0.488
H16	0.488	-1.736	-1.736
H17	1.736	-0.488	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8831	1.8831	1.8831	1.8831	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031
C2	1.8831		3.0751	3.0751	3.0751	1.0961	1.0961	1.0961	4.0374	3.2972	3.2972	4.0374	3.2972	3.2972	3.2972	4.0374	3.2972
C3	1.8831	3.0751		3.0751	3.0751	3.2972	4.0374	3.2972	1.0961	1.0961	1.0961	3.2972	3.2972	4.0374	3.2972	3.2972	4.0374
C4	1.8831	3.0751	3.0751		3.0751	4.0374	3.2972	3.2972	3.2972	4.0374	3.2972	1.0961	1.0961	1.0961	4.0374	3.2972	3.2972
C5	1.8831	3.0751	3.0751	3.0751		3.2972	3.2972	4.0374	3.2972	3.2972	4.0374	3.2972	4.0374	3.2972	1.0961	1.0961	1.0961
H6	2.5031	1.0961	3.2972	4.0374	3.2972		1.7656	1.7656	4.3079	3.1446	3.6064	4.9102	4.3079	4.3079	3.1446	4.3079	3.6064
H7	2.5031	1.0961	4.0374	3.2972	3.2972	1.7656		1.7656	4.9102	4.3079	4.3079	4.3079	3.6064	3.1446	3.6064	4.3079	3.1446
H8	2.5031	1.0961	3.2972	3.2972	4.0374	1.7656	1.7656		4.3079	3.6064	3.1446	4.3079	3.1446	3.6064	4.3079	4.9102	4.3079
H9	2.5031	4.0374	1.0961	3.2972	3.2972	4.3079	4.9102	4.3079		1.7656	1.7656	3.1446	3.6064	4.3079	3.6064	3.1446	4.3079
H10	2.5031	3.2972	1.0961	4.0374	3.2972	3.1446	4.3079	3.6064	1.7656		1.7656	4.3079	4.3079	4.9102	3.1446	3.6064	4.3079
H11	2.5031	3.2972	1.0961	3.2972	4.0374	3.6064	4.3079	3.1446	1.7656	1.7656		3.6064	3.1446	4.3079	4.3079	4.3079	4.9102
H12	2.5031	4.0374	3.2972	1.0961	3.2972	4.9102	4.3079	4.3079	3.1446	4.3079	3.6064		1.7656	1.7656	4.3079	3.1446	3.6064
H13	2.5031	3.2972	3.2972	1.0961	4.0374	4.3079	3.6064	3.1446	3.6064	4.3079	3.1446	1.7656		1.7656	4.9102	4.3079	4.3079
H14	2.5031	3.2972	4.0374	1.0961	3.2972	4.3079	3.1446	3.6064	4.3079	4.9102	4.3079	1.7656	1.7656		4.3079	3.6064	3.1446
H15	2.5031	3.2972	3.2972	4.0374	1.0961	3.1446	3.6064	4.3079	3.6064	3.1446	4.3079	4.3079	4.9102	4.3079		1.7656	1.7656
H16	2.5031	4.0374	3.2972	3.2972	1.0961	4.3079	4.3079	4.9102	3.1446	3.6064	4.3079	3.1446	4.3079	3.6064	1.7656		1.7656
H17	2.5031	3.2972	4.0374	3.2972	1.0961	3.6064	3.1446	4.3079	4.3079	4.3079	4.9102	3.6064	4.3079	3.1446	1.7656	1.7656

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.571	Si1	C2	H7	111.571
Si1	C2	H8	111.571	Si1	C3	H9	111.571
Si1	C3	H10	111.571	Si1	C3	H11	111.571
Si1	C4	H12	111.571	Si1	C4	H13	111.571
Si1	C4	H14	111.571	Si1	C5	H15	111.571
Si1	C5	H16	111.571	Si1	C5	H17	111.571
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	107.293	H6	C2	H8	107.293
H7	C2	H8	107.293	H9	C3	H10	107.293
H9	C3	H11	107.293	H10	C3	H11	107.293
H12	C4	H13	107.293	H12	C4	H14	107.293
H13	C4	H14	107.293	H15	C5	H16	107.293
H15	C5	H17	107.293	H16	C5	H17	107.293

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: TPSSh/6-31G(2df,p)

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: TPSSh/6-31G(2df,p)

States and conformations

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