CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-448.408561
Energy at 298.15K	-448.419946
HF Energy	-447.481454
Nuclear repulsion energy	246.045314

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=FULL/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3073	2915	0.00
2	A₁	1322	1254	0.00
3	A₁	604	573	0.00
4	A₂	137	130	0.00
5	E	3166	3003	0.00
5	E	3166	3003	0.00
6	E	1471	1395	0.00
6	E	1471	1395	0.00
7	E	843	799	0.00
7	E	843	799	0.00
8	E	183	174	0.00
8	E	183	174	0.00
9	T₁	3166	3004	0.00
9	T₁	3166	3004	0.00
9	T₁	3166	3004	0.00
10	T₁	1467	1392	0.00
10	T₁	1467	1392	0.00
10	T₁	1467	1392	0.00
11	T₁	691	656	0.00
11	T₁	691	656	0.00
11	T₁	691	656	0.00
12	T₁	173	164	0.00
12	T₁	173	164	0.00
12	T₁	173	164	0.00
13	T₂	3168	3005	32.36
13	T₂	3168	3005	32.36
13	T₂	3168	3005	32.36
14	T₂	3072	2914	7.77
14	T₂	3072	2914	7.77
14	T₂	3072	2914	7.77
15	T₂	1486	1410	7.40
15	T₂	1486	1410	7.40
15	T₂	1486	1410	7.40
16	T₂	1307	1240	43.41
16	T₂	1307	1240	43.41
16	T₂	1307	1240	43.41
17	T₂	903	857	129.24
17	T₂	903	857	129.24
17	T₂	903	857	129.24
18	T₂	718	681	11.99
18	T₂	718	681	11.99
18	T₂	718	681	11.99
19	T₂	231	219	4.03
19	T₂	231	219	4.03
19	T₂	231	219	4.03

Unscaled Zero Point Vibrational Energy (zpe) 32805.3 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 31119.1 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=FULL/6-311G**

A	B	C
0.10339	0.10339	0.10339

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.085	1.085	1.085
C3	-1.085	-1.085	1.085
C4	-1.085	1.085	-1.085
C5	1.085	-1.085	-1.085
H6	1.730	0.480	1.730
H7	1.730	1.730	0.480
H8	0.480	1.730	1.730
H9	-1.730	-1.730	0.480
H10	-0.480	-1.730	1.730
H11	-1.730	-0.480	1.730
H12	-1.730	0.480	-1.730
H13	-1.730	1.730	-0.480
H14	-0.480	1.730	-1.730
H15	1.730	-1.730	-0.480
H16	0.480	-1.730	-1.730
H17	1.730	-0.480	-1.730

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8788	1.8788	1.8788	1.8788	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926	2.4926
C2	1.8788		3.0680	3.0680	3.0680	1.0945	1.0945	1.0945	4.0258	3.2838	3.2838	4.0258	3.2838	3.2838	3.2838	4.0258	3.2838
C3	1.8788	3.0680		3.0680	3.0680	3.2838	4.0258	3.2838	1.0945	1.0945	1.0945	3.2838	3.2838	4.0258	3.2838	3.2838	4.0258
C4	1.8788	3.0680	3.0680		3.0680	4.0258	3.2838	3.2838	3.2838	4.0258	3.2838	1.0945	1.0945	1.0945	4.0258	3.2838	3.2838
C5	1.8788	3.0680	3.0680	3.0680		3.2838	3.2838	4.0258	3.2838	3.2838	4.0258	3.2838	4.0258	3.2838	1.0945	1.0945	1.0945
H6	2.4926	1.0945	3.2838	4.0258	3.2838		1.7677	1.7677	4.2906	3.1243	3.5897	4.8920	4.2906	4.2906	3.1243	4.2906	3.5897
H7	2.4926	1.0945	4.0258	3.2838	3.2838	1.7677		1.7677	4.8920	4.2906	4.2906	4.2906	3.5897	3.1243	3.5897	4.2906	3.1243
H8	2.4926	1.0945	3.2838	3.2838	4.0258	1.7677	1.7677		4.2906	3.5897	3.1243	4.2906	3.1243	3.5897	4.2906	4.8920	4.2906
H9	2.4926	4.0258	1.0945	3.2838	3.2838	4.2906	4.8920	4.2906		1.7677	1.7677	3.1243	3.5897	4.2906	3.5897	3.1243	4.2906
H10	2.4926	3.2838	1.0945	4.0258	3.2838	3.1243	4.2906	3.5897	1.7677		1.7677	4.2906	4.2906	4.8920	3.1243	3.5897	4.2906
H11	2.4926	3.2838	1.0945	3.2838	4.0258	3.5897	4.2906	3.1243	1.7677	1.7677		3.5897	3.1243	4.2906	4.2906	4.2906	4.8920
H12	2.4926	4.0258	3.2838	1.0945	3.2838	4.8920	4.2906	4.2906	3.1243	4.2906	3.5897		1.7677	1.7677	4.2906	3.1243	3.5897
H13	2.4926	3.2838	3.2838	1.0945	4.0258	4.2906	3.5897	3.1243	3.5897	4.2906	3.1243	1.7677		1.7677	4.8920	4.2906	4.2906
H14	2.4926	3.2838	4.0258	1.0945	3.2838	4.2906	3.1243	3.5897	4.2906	4.8920	4.2906	1.7677	1.7677		4.2906	3.5897	3.1243
H15	2.4926	3.2838	3.2838	4.0258	1.0945	3.1243	3.5897	4.2906	3.5897	3.1243	4.2906	4.2906	4.8920	4.2906		1.7677	1.7677
H16	2.4926	4.0258	3.2838	3.2838	1.0945	4.2906	4.2906	4.8920	3.1243	3.5897	4.2906	3.1243	4.2906	3.5897	1.7677		1.7677
H17	2.4926	3.2838	4.0258	3.2838	1.0945	3.5897	3.1243	4.2906	4.2906	4.2906	4.8920	3.5897	4.2906	3.1243	1.7677	1.7677

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.172	Si1	C2	H7	111.172
Si1	C2	H8	111.172	Si1	C3	H9	111.172
Si1	C3	H10	111.172	Si1	C3	H11	111.172
Si1	C4	H12	111.172	Si1	C4	H13	111.172
Si1	C4	H14	111.172	Si1	C5	H15	111.172
Si1	C5	H16	111.172	Si1	C5	H17	111.172
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	107.718	H6	C2	H8	107.718
H7	C2	H8	107.718	H9	C3	H10	107.718
H9	C3	H11	107.718	H10	C3	H11	107.718
H12	C4	H13	107.718	H12	C4	H14	107.718
H13	C4	H14	107.718	H15	C5	H16	107.718
H15	C5	H17	107.718	H16	C5	H17	107.718

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-311G**

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=FULL/6-311G**

States and conformations

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