CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-448.480756
Energy at 298.15K	-448.492121
HF Energy	-447.507117
Nuclear repulsion energy	246.945749

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2926	0.00
2	A₁	1298	1232	0.00
3	A₁	603	573	0.00
4	A₂	156	148	0.00
5	E	3160	3000	0.00
5	E	3160	3000	0.00
6	E	1477	1402	0.00
6	E	1477	1402	0.00
7	E	827	785	0.00
7	E	827	785	0.00
8	E	177	168	0.00
8	E	177	168	0.00
9	T₁	3161	3001	0.00
9	T₁	3161	3001	0.00
9	T₁	3161	3001	0.00
10	T₁	1475	1400	0.00
10	T₁	1475	1400	0.00
10	T₁	1475	1400	0.00
11	T₁	674	640	0.00
11	T₁	674	640	0.00
11	T₁	674	640	0.00
12	T₁	184	174	0.00
12	T₁	184	174	0.00
12	T₁	184	174	0.00
13	T₂	3161	3002	23.67
13	T₂	3161	3002	23.67
13	T₂	3161	3002	23.67
14	T₂	3083	2927	5.61
14	T₂	3083	2927	5.61
14	T₂	3083	2927	5.61
15	T₂	1494	1418	5.61
15	T₂	1494	1418	5.61
15	T₂	1494	1418	5.61
16	T₂	1286	1221	41.22
16	T₂	1286	1221	41.22
16	T₂	1286	1221	41.22
17	T₂	885	840	127.35
17	T₂	885	840	127.35
17	T₂	885	840	127.35
18	T₂	715	679	10.85
18	T₂	715	679	10.85
18	T₂	715	679	10.85
19	T₂	222	211	3.72
19	T₂	222	211	3.72
19	T₂	222	211	3.72

Unscaled Zero Point Vibrational Energy (zpe) 32718.0 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 31062.4 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=FULL/cc-pVTZ

A	B	C
0.10402	0.10402	0.10402

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.082	1.082	1.082
C3	-1.082	-1.082	1.082
C4	-1.082	1.082	-1.082
C5	1.082	-1.082	-1.082
H6	1.721	0.479	1.721
H7	1.721	1.721	0.479
H8	0.479	1.721	1.721
H9	-1.721	-1.721	0.479
H10	-0.479	-1.721	1.721
H11	-1.721	-0.479	1.721
H12	-1.721	0.479	-1.721
H13	-1.721	1.721	-0.479
H14	-0.479	1.721	-1.721
H15	1.721	-1.721	-0.479
H16	0.479	-1.721	-1.721
H17	1.721	-0.479	-1.721

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8745	1.8745	1.8745	1.8745	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808	2.4808
C2	1.8745		3.0610	3.0610	3.0610	1.0866	1.0866	1.0866	4.0103	3.2717	3.2717	4.0103	3.2717	3.2717	3.2717	4.0103	3.2717
C3	1.8745	3.0610		3.0610	3.0610	3.2717	4.0103	3.2717	1.0866	1.0866	1.0866	3.2717	3.2717	4.0103	3.2717	3.2717	4.0103
C4	1.8745	3.0610	3.0610		3.0610	4.0103	3.2717	3.2717	3.2717	4.0103	3.2717	1.0866	1.0866	1.0866	4.0103	3.2717	3.2717
C5	1.8745	3.0610	3.0610	3.0610		3.2717	3.2717	4.0103	3.2717	3.2717	4.0103	3.2717	4.0103	3.2717	1.0866	1.0866	1.0866
H6	2.4808	1.0866	3.2717	4.0103	3.2717		1.7571	1.7571	4.2701	3.1112	3.5731	4.8683	4.2701	4.2701	3.1112	4.2701	3.5731
H7	2.4808	1.0866	4.0103	3.2717	3.2717	1.7571		1.7571	4.8683	4.2701	4.2701	4.2701	3.5731	3.1112	3.5731	4.2701	3.1112
H8	2.4808	1.0866	3.2717	3.2717	4.0103	1.7571	1.7571		4.2701	3.5731	3.1112	4.2701	3.1112	3.5731	4.2701	4.8683	4.2701
H9	2.4808	4.0103	1.0866	3.2717	3.2717	4.2701	4.8683	4.2701		1.7571	1.7571	3.1112	3.5731	4.2701	3.5731	3.1112	4.2701
H10	2.4808	3.2717	1.0866	4.0103	3.2717	3.1112	4.2701	3.5731	1.7571		1.7571	4.2701	4.2701	4.8683	3.1112	3.5731	4.2701
H11	2.4808	3.2717	1.0866	3.2717	4.0103	3.5731	4.2701	3.1112	1.7571	1.7571		3.5731	3.1112	4.2701	4.2701	4.2701	4.8683
H12	2.4808	4.0103	3.2717	1.0866	3.2717	4.8683	4.2701	4.2701	3.1112	4.2701	3.5731		1.7571	1.7571	4.2701	3.1112	3.5731
H13	2.4808	3.2717	3.2717	1.0866	4.0103	4.2701	3.5731	3.1112	3.5731	4.2701	3.1112	1.7571		1.7571	4.8683	4.2701	4.2701
H14	2.4808	3.2717	4.0103	1.0866	3.2717	4.2701	3.1112	3.5731	4.2701	4.8683	4.2701	1.7571	1.7571		4.2701	3.5731	3.1112
H15	2.4808	3.2717	3.2717	4.0103	1.0866	3.1112	3.5731	4.2701	3.5731	3.1112	4.2701	4.2701	4.8683	4.2701		1.7571	1.7571
H16	2.4808	4.0103	3.2717	3.2717	1.0866	4.2701	4.2701	4.8683	3.1112	3.5731	4.2701	3.1112	4.2701	3.5731	1.7571		1.7571
H17	2.4808	3.2717	4.0103	3.2717	1.0866	3.5731	3.1112	4.2701	4.2701	4.2701	4.8683	3.5731	4.2701	3.1112	1.7571	1.7571

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.998	Si1	C2	H7	110.998
Si1	C2	H8	110.998	Si1	C3	H9	110.998
Si1	C3	H10	110.998	Si1	C3	H11	110.998
Si1	C4	H12	110.998	Si1	C4	H13	110.998
Si1	C4	H14	110.998	Si1	C5	H15	110.998
Si1	C5	H16	110.998	Si1	C5	H17	110.998
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	107.902	H6	C2	H8	107.902
H7	C2	H8	107.902	H9	C3	H10	107.902
H9	C3	H11	107.902	H10	C3	H11	107.902
H12	C4	H13	107.902	H12	C4	H14	107.902
H13	C4	H14	107.902	H15	C5	H16	107.902
H15	C5	H17	107.902	H16	C5	H17	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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