CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-448.155530
Energy at 298.15K	-448.166971
HF Energy	-447.434392
Nuclear repulsion energy	245.810484

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3124	2919	0.00
2	A₁	1364	1275	0.00
3	A₁	600	560	0.00
4	A₂	142	133	0.00
5	E	3224	3013	0.00
5	E	3224	3013	0.00
6	E	1513	1413	0.00
6	E	1513	1413	0.00
7	E	869	812	0.00
7	E	869	812	0.00
8	E	183	171	0.00
8	E	183	171	0.00
9	T₁	3225	3013	0.00
9	T₁	3225	3013	0.00
9	T₁	3225	3013	0.00
10	T₁	1509	1410	0.00
10	T₁	1509	1410	0.00
10	T₁	1509	1410	0.00
11	T₁	714	667	0.00
11	T₁	714	667	0.00
11	T₁	714	667	0.00
12	T₁	175	164	0.00
12	T₁	175	164	0.00
12	T₁	175	164	0.00
13	T₂	3226	3015	34.17
13	T₂	3226	3015	34.17
13	T₂	3226	3015	34.17
14	T₂	3123	2918	5.53
14	T₂	3123	2918	5.53
14	T₂	3123	2918	5.53
15	T₂	1530	1430	3.81
15	T₂	1530	1430	3.81
15	T₂	1530	1430	3.81
16	T₂	1352	1264	34.96
16	T₂	1352	1264	34.96
16	T₂	1352	1264	34.96
17	T₂	928	867	138.15
17	T₂	928	867	138.15
17	T₂	928	867	138.15
18	T₂	719	672	12.22
18	T₂	719	672	12.22
18	T₂	719	672	12.22
19	T₂	231	216	3.14
19	T₂	231	216	3.14
19	T₂	231	216	3.14

Unscaled Zero Point Vibrational Energy (zpe) 33500.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 31303.2 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/6-31G**

A	B	C
0.10299	0.10299	0.10299

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.087	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	1.730	0.486	1.730
H7	1.730	1.730	0.486
H8	0.486	1.730	1.730
H9	-1.730	-1.730	0.486
H10	-0.486	-1.730	1.730
H11	-1.730	-0.486	1.730
H12	-1.730	0.486	-1.730
H13	-1.730	1.730	-0.486
H14	-0.486	1.730	-1.730
H15	1.730	-1.730	-0.486
H16	0.486	-1.730	-1.730
H17	1.730	-0.486	-1.730

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8836	1.8836	1.8836	1.8836	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941	2.4941
C2	1.8836		3.0759	3.0759	3.0759	1.0892	1.0892	1.0892	4.0293	3.2903	3.2903	4.0293	3.2903	3.2903	3.2903	4.0293	3.2903
C3	1.8836	3.0759		3.0759	3.0759	3.2903	4.0293	3.2903	1.0892	1.0892	1.0892	3.2903	3.2903	4.0293	3.2903	3.2903	4.0293
C4	1.8836	3.0759	3.0759		3.0759	4.0293	3.2903	3.2903	3.2903	4.0293	3.2903	1.0892	1.0892	1.0892	4.0293	3.2903	3.2903
C5	1.8836	3.0759	3.0759	3.0759		3.2903	3.2903	4.0293	3.2903	3.2903	4.0293	3.2903	4.0293	3.2903	1.0892	1.0892	1.0892
H6	2.4941	1.0892	3.2903	4.0293	3.2903		1.7584	1.7584	4.2924	3.1341	3.5936	4.8924	4.2924	4.2924	3.1341	4.2924	3.5936
H7	2.4941	1.0892	4.0293	3.2903	3.2903	1.7584		1.7584	4.8924	4.2924	4.2924	4.2924	3.5936	3.1341	3.5936	4.2924	3.1341
H8	2.4941	1.0892	3.2903	3.2903	4.0293	1.7584	1.7584		4.2924	3.5936	3.1341	4.2924	3.1341	3.5936	4.2924	4.8924	4.2924
H9	2.4941	4.0293	1.0892	3.2903	3.2903	4.2924	4.8924	4.2924		1.7584	1.7584	3.1341	3.5936	4.2924	3.5936	3.1341	4.2924
H10	2.4941	3.2903	1.0892	4.0293	3.2903	3.1341	4.2924	3.5936	1.7584		1.7584	4.2924	4.2924	4.8924	3.1341	3.5936	4.2924
H11	2.4941	3.2903	1.0892	3.2903	4.0293	3.5936	4.2924	3.1341	1.7584	1.7584		3.5936	3.1341	4.2924	4.2924	4.2924	4.8924
H12	2.4941	4.0293	3.2903	1.0892	3.2903	4.8924	4.2924	4.2924	3.1341	4.2924	3.5936		1.7584	1.7584	4.2924	3.1341	3.5936
H13	2.4941	3.2903	3.2903	1.0892	4.0293	4.2924	3.5936	3.1341	3.5936	4.2924	3.1341	1.7584		1.7584	4.8924	4.2924	4.2924
H14	2.4941	3.2903	4.0293	1.0892	3.2903	4.2924	3.1341	3.5936	4.2924	4.8924	4.2924	1.7584	1.7584		4.2924	3.5936	3.1341
H15	2.4941	3.2903	3.2903	4.0293	1.0892	3.1341	3.5936	4.2924	3.5936	3.1341	4.2924	4.2924	4.8924	4.2924		1.7584	1.7584
H16	2.4941	4.0293	3.2903	3.2903	1.0892	4.2924	4.2924	4.8924	3.1341	3.5936	4.2924	3.1341	4.2924	3.5936	1.7584		1.7584
H17	2.4941	3.2903	4.0293	3.2903	1.0892	3.5936	3.1341	4.2924	4.2924	4.2924	4.8924	3.5936	4.2924	3.1341	1.7584	1.7584

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.238	Si1	C2	H7	111.238
Si1	C2	H8	111.238	Si1	C3	H9	111.238
Si1	C3	H10	111.238	Si1	C3	H11	111.238
Si1	C4	H12	111.238	Si1	C4	H13	111.238
Si1	C4	H14	111.238	Si1	C5	H15	111.238
Si1	C5	H16	111.238	Si1	C5	H17	111.238
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	107.649	H6	C2	H8	107.649
H7	C2	H8	107.649	H9	C3	H10	107.649
H9	C3	H11	107.649	H10	C3	H11	107.649
H12	C4	H13	107.649	H12	C4	H14	107.649
H13	C4	H14	107.649	H15	C5	H16	107.649
H15	C5	H17	107.649	H16	C5	H17	107.649

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/6-31G**

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: MP2=FULL/6-31G**

States and conformations

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