CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-448.190221
Energy at 298.15K	-448.201657
HF Energy	-447.434418
Nuclear repulsion energy	245.057283

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3107	2913	0.00
2	A₁	1375	1289	0.00
3	A₁	595	558	0.00
4	A₂	144	135	0.00
5	E	3195	2996	0.00
5	E	3195	2996	0.00
6	E	1516	1421	0.00
6	E	1516	1421	0.00
7	E	872	817	0.00
7	E	872	817	0.00
8	E	183	171	0.00
8	E	183	171	0.00
9	T₁	3195	2996	0.00
9	T₁	3195	2996	0.00
9	T₁	3195	2996	0.00
10	T₁	1513	1419	0.00
10	T₁	1513	1419	0.00
10	T₁	1513	1419	0.00
11	T₁	720	675	0.00
11	T₁	720	675	0.00
11	T₁	720	675	0.00
12	T₁	171	161	0.00
12	T₁	171	161	0.00
12	T₁	171	161	0.00
13	T₂	3197	2998	47.07
13	T₂	3197	2998	47.07
13	T₂	3197	2998	47.07
14	T₂	3105	2912	9.08
14	T₂	3105	2912	9.08
14	T₂	3105	2912	9.08
15	T₂	1532	1437	3.46
15	T₂	1532	1437	3.46
15	T₂	1532	1437	3.46
16	T₂	1364	1279	29.53
16	T₂	1364	1279	29.53
16	T₂	1364	1279	29.53
17	T₂	931	873	131.11
17	T₂	931	873	131.11
17	T₂	931	873	131.11
18	T₂	716	671	13.88
18	T₂	716	671	13.88
18	T₂	716	671	13.88
19	T₂	232	217	3.68
19	T₂	232	217	3.68
19	T₂	232	217	3.68

Unscaled Zero Point Vibrational Energy (zpe) 33389.1 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 31305.6 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 CCD/6-31G**

A	B	C
0.10232	0.10232	0.10232

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

Geometric Data calculated at CCD/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.091	1.091	1.091
C3	-1.091	-1.091	1.091
C4	-1.091	1.091	-1.091
C5	1.091	-1.091	-1.091
H6	1.735	0.490	1.735
H7	1.735	1.735	0.490
H8	0.490	1.735	1.735
H9	-1.735	-1.735	0.490
H10	-0.490	-1.735	1.735
H11	-1.735	-0.490	1.735
H12	-1.735	0.490	-1.735
H13	-1.735	1.735	-0.490
H14	-0.490	1.735	-1.735
H15	1.735	-1.735	-0.490
H16	0.490	-1.735	-1.735
H17	1.735	-0.490	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8898	1.8898	1.8898	1.8898	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021	2.5021
C2	1.8898		3.0860	3.0860	3.0860	1.0913	1.0913	1.0913	4.0417	3.3016	3.3016	4.0417	3.3016	3.3016	3.3016	4.0417	3.3016
C3	1.8898	3.0860		3.0860	3.0860	3.3016	4.0417	3.3016	1.0913	1.0913	1.0913	3.3016	3.3016	4.0417	3.3016	3.3016	4.0417
C4	1.8898	3.0860	3.0860		3.0860	4.0417	3.3016	3.3016	3.3016	4.0417	3.3016	1.0913	1.0913	1.0913	4.0417	3.3016	3.3016
C5	1.8898	3.0860	3.0860	3.0860		3.3016	3.3016	4.0417	3.3016	3.3016	4.0417	3.3016	4.0417	3.3016	1.0913	1.0913	1.0913
H6	2.5021	1.0913	3.3016	4.0417	3.3016		1.7611	1.7611	4.3060	3.1462	3.6056	4.9074	4.3060	4.3060	3.1462	4.3060	3.6056
H7	2.5021	1.0913	4.0417	3.3016	3.3016	1.7611		1.7611	4.9074	4.3060	4.3060	4.3060	3.6056	3.1462	3.6056	4.3060	3.1462
H8	2.5021	1.0913	3.3016	3.3016	4.0417	1.7611	1.7611		4.3060	3.6056	3.1462	4.3060	3.1462	3.6056	4.3060	4.9074	4.3060
H9	2.5021	4.0417	1.0913	3.3016	3.3016	4.3060	4.9074	4.3060		1.7611	1.7611	3.1462	3.6056	4.3060	3.6056	3.1462	4.3060
H10	2.5021	3.3016	1.0913	4.0417	3.3016	3.1462	4.3060	3.6056	1.7611		1.7611	4.3060	4.3060	4.9074	3.1462	3.6056	4.3060
H11	2.5021	3.3016	1.0913	3.3016	4.0417	3.6056	4.3060	3.1462	1.7611	1.7611		3.6056	3.1462	4.3060	4.3060	4.3060	4.9074
H12	2.5021	4.0417	3.3016	1.0913	3.3016	4.9074	4.3060	4.3060	3.1462	4.3060	3.6056		1.7611	1.7611	4.3060	3.1462	3.6056
H13	2.5021	3.3016	3.3016	1.0913	4.0417	4.3060	3.6056	3.1462	3.6056	4.3060	3.1462	1.7611		1.7611	4.9074	4.3060	4.3060
H14	2.5021	3.3016	4.0417	1.0913	3.3016	4.3060	3.1462	3.6056	4.3060	4.9074	4.3060	1.7611	1.7611		4.3060	3.6056	3.1462
H15	2.5021	3.3016	3.3016	4.0417	1.0913	3.1462	3.6056	4.3060	3.6056	3.1462	4.3060	4.3060	4.9074	4.3060		1.7611	1.7611
H16	2.5021	4.0417	3.3016	3.3016	1.0913	4.3060	4.3060	4.9074	3.1462	3.6056	4.3060	3.1462	4.3060	3.6056	1.7611		1.7611
H17	2.5021	3.3016	4.0417	3.3016	1.0913	3.6056	3.1462	4.3060	4.3060	4.3060	4.9074	3.6056	4.3060	3.1462	1.7611	1.7611

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.295	Si1	C2	H7	111.295
Si1	C2	H8	111.295	Si1	C3	H9	111.295
Si1	C3	H10	111.295	Si1	C3	H11	111.295
Si1	C4	H12	111.295	Si1	C4	H13	111.295
Si1	C4	H14	111.295	Si1	C5	H15	111.295
Si1	C5	H16	111.295	Si1	C5	H17	111.295
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	107.587	H6	C2	H8	107.587
H7	C2	H8	107.587	H9	C3	H10	107.587
H9	C3	H11	107.587	H10	C3	H11	107.587
H12	C4	H13	107.587	H12	C4	H14	107.587
H13	C4	H14	107.587	H15	C5	H16	107.587
H15	C5	H17	107.587	H16	C5	H17	107.587

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

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

States and conformations

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