CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G*

	hartrees
Energy at 0K	-445.581733
Energy at 298.15K	-445.593351
HF Energy	-445.137543
Nuclear repulsion energy	244.438788

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 MP2/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2901	0.00
2	A₁	1407	1338	0.00
3	A₁	598	569	0.00
4	A₂	160	152	0.00
5	E	3125	2973	0.00
5	E	3125	2973	0.00
6	E	1557	1482	0.00
6	E	1557	1482	0.00
7	E	904	860	0.00
7	E	904	860	0.00
8	E	191	181	0.00
8	E	191	181	0.00
9	T₁	3126	2973	0.00
9	T₁	3126	2973	0.00
9	T₁	3126	2973	0.00
10	T₁	1554	1478	0.00
10	T₁	1554	1478	0.00
10	T₁	1554	1478	0.00
11	T₁	750	713	0.00
11	T₁	750	713	0.00
11	T₁	750	713	0.00
12	T₁	180	171	0.00
12	T₁	180	171	0.00
12	T₁	180	171	0.00
13	T₂	3128	2976	39.92
13	T₂	3128	2976	39.92
13	T₂	3128	2976	39.92
14	T₂	3050	2901	6.20
14	T₂	3050	2901	6.20
14	T₂	3050	2901	6.20
15	T₂	1573	1497	6.43
15	T₂	1573	1497	6.43
15	T₂	1573	1497	6.43
16	T₂	1398	1330	42.51
16	T₂	1398	1330	42.51
16	T₂	1398	1330	42.51
17	T₂	966	919	148.91
17	T₂	966	919	148.91
17	T₂	966	919	148.91
18	T₂	725	690	13.75
18	T₂	725	690	13.75
18	T₂	725	690	13.75
19	T₂	229	217	2.74
19	T₂	229	217	2.74
19	T₂	229	217	2.74

Unscaled Zero Point Vibrational Energy (zpe) 33400.0 cm^-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 31773.4 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 MP2/3-21G*

A	B	C
0.10195	0.10195	0.10195

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

Geometric Data calculated at MP2/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.093	1.093	1.093
C3	-1.093	-1.093	1.093
C4	-1.093	1.093	-1.093
C5	1.093	-1.093	-1.093
H6	1.739	0.483	1.739
H7	1.739	1.739	0.483
H8	0.483	1.739	1.739
H9	-1.739	-1.739	0.483
H10	-0.483	-1.739	1.739
H11	-1.739	-0.483	1.739
H12	-1.739	0.483	-1.739
H13	-1.739	1.739	-0.483
H14	-0.483	1.739	-1.739
H15	1.739	-1.739	-0.483
H16	0.483	-1.739	-1.739
H17	1.739	-0.483	-1.739

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8932	1.8932	1.8932	1.8932	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066	2.5066
C2	1.8932		3.0915	3.0915	3.0915	1.0987	1.0987	1.0987	4.0516	3.3051	3.3051	4.0516	3.3051	3.3051	3.3051	4.0516	3.3051
C3	1.8932	3.0915		3.0915	3.0915	3.3051	4.0516	3.3051	1.0987	1.0987	1.0987	3.3051	3.3051	4.0516	3.3051	3.3051	4.0516
C4	1.8932	3.0915	3.0915		3.0915	4.0516	3.3051	3.3051	3.3051	4.0516	3.3051	1.0987	1.0987	1.0987	4.0516	3.3051	3.3051
C5	1.8932	3.0915	3.0915	3.0915		3.3051	3.3051	4.0516	3.3051	3.3051	4.0516	3.3051	4.0516	3.3051	1.0987	1.0987	1.0987
H6	2.5066	1.0987	3.3051	4.0516	3.3051		1.7764	1.7764	4.3147	3.1429	3.6102	4.9193	4.3147	4.3147	3.1429	4.3147	3.6102
H7	2.5066	1.0987	4.0516	3.3051	3.3051	1.7764		1.7764	4.9193	4.3147	4.3147	4.3147	3.6102	3.1429	3.6102	4.3147	3.1429
H8	2.5066	1.0987	3.3051	3.3051	4.0516	1.7764	1.7764		4.3147	3.6102	3.1429	4.3147	3.1429	3.6102	4.3147	4.9193	4.3147
H9	2.5066	4.0516	1.0987	3.3051	3.3051	4.3147	4.9193	4.3147		1.7764	1.7764	3.1429	3.6102	4.3147	3.6102	3.1429	4.3147
H10	2.5066	3.3051	1.0987	4.0516	3.3051	3.1429	4.3147	3.6102	1.7764		1.7764	4.3147	4.3147	4.9193	3.1429	3.6102	4.3147
H11	2.5066	3.3051	1.0987	3.3051	4.0516	3.6102	4.3147	3.1429	1.7764	1.7764		3.6102	3.1429	4.3147	4.3147	4.3147	4.9193
H12	2.5066	4.0516	3.3051	1.0987	3.3051	4.9193	4.3147	4.3147	3.1429	4.3147	3.6102		1.7764	1.7764	4.3147	3.1429	3.6102
H13	2.5066	3.3051	3.3051	1.0987	4.0516	4.3147	3.6102	3.1429	3.6102	4.3147	3.1429	1.7764		1.7764	4.9193	4.3147	4.3147
H14	2.5066	3.3051	4.0516	1.0987	3.3051	4.3147	3.1429	3.6102	4.3147	4.9193	4.3147	1.7764	1.7764		4.3147	3.6102	3.1429
H15	2.5066	3.3051	3.3051	4.0516	1.0987	3.1429	3.6102	4.3147	3.6102	3.1429	4.3147	4.3147	4.9193	4.3147		1.7764	1.7764
H16	2.5066	4.0516	3.3051	3.3051	1.0987	4.3147	4.3147	4.9193	3.1429	3.6102	4.3147	3.1429	4.3147	3.6102	1.7764		1.7764
H17	2.5066	3.3051	4.0516	3.3051	1.0987	3.6102	3.1429	4.3147	4.3147	4.3147	4.9193	3.6102	4.3147	3.1429	1.7764	1.7764

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.017	Si1	C2	H7	111.017
Si1	C2	H8	111.017	Si1	C3	H9	111.017
Si1	C3	H10	111.017	Si1	C3	H11	111.017
Si1	C4	H12	111.017	Si1	C4	H13	111.017
Si1	C4	H14	111.017	Si1	C5	H15	111.017
Si1	C5	H16	111.017	Si1	C5	H17	111.017
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	107.882	H6	C2	H8	107.882
H7	C2	H8	107.882	H9	C3	H10	107.882
H9	C3	H11	107.882	H10	C3	H11	107.882
H12	C4	H13	107.882	H12	C4	H14	107.882
H13	C4	H14	107.882	H15	C5	H16	107.882
H15	C5	H17	107.882	H16	C5	H17	107.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

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