CCCBDB calculation results Page

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

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-445.538110
Energy at 298.15K	-445.549442
HF Energy	-445.044387
Nuclear repulsion energy	240.177319

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 MP4/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3010	2919
2	A₁	1392	1350
3	A₁	563	546
4	A₂	136	132
5	E	3086	2993
5	E	3086	2993
6	E	1536	1489
6	E	1536	1489
7	E	907	879
7	E	906	879
8	E	175	169
8	E	175	169
9	T₁	3086	2993
9	T₁	3086	2993
9	T₁	3086	2993
10	T₁	1532	1486
10	T₁	1532	1486
10	T₁	1532	1486
11	T₁	768	745
11	T₁	768	745
11	T₁	768	745
12	T₁	154	149
12	T₁	154	149
12	T₁	154	149
13	T₂	3089	2995
13	T₂	3089	2995
13	T₂	3089	2995
14	T₂	3009	2918
14	T₂	3009	2918
14	T₂	3009	2918
15	T₂	1550	1504
15	T₂	1550	1504
15	T₂	1550	1504
16	T₂	1377	1335
16	T₂	1377	1335
16	T₂	1377	1335
17	T₂	958	929
17	T₂	958	929
17	T₂	958	929
18	T₂	698	677
18	T₂	698	677
18	T₂	698	677
19	T₂	218	211
19	T₂	218	211
19	T₂	217	211

Unscaled Zero Point Vibrational Energy (zpe) 32908.4 cm^-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 31914.6 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 MP4/3-21G

A	B	C
0.09789	0.09789	0.09789

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

Geometric Data calculated at MP4/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.118	1.118	1.118
C3	-1.118	-1.118	1.118
C4	-1.118	1.118	-1.118
C5	1.118	-1.118	-1.118
H6	1.764	0.502	1.764
H7	1.764	1.764	0.502
H8	0.502	1.764	1.764
H9	-1.764	-1.764	0.502
H10	-0.502	-1.764	1.764
H11	-1.764	-0.502	1.764
H12	-1.764	0.502	-1.764
H13	-1.764	1.764	-0.502
H14	-0.502	1.764	-1.764
H15	1.764	-1.764	-0.502
H16	0.502	-1.764	-1.764
H17	1.764	-0.502	-1.764

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9366	1.9366	1.9366	1.9366	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443	2.5443
C2	1.9366		3.1625	3.1625	3.1625	1.1012	1.1012	1.1012	4.1217	3.3685	3.3685	4.1217	3.3685	3.3685	3.3685	4.1217	3.3685
C3	1.9366	3.1625		3.1625	3.1625	3.3685	4.1217	3.3685	1.1012	1.1012	1.1012	3.3685	3.3685	4.1217	3.3685	3.3685	4.1217
C4	1.9366	3.1625	3.1625		3.1625	4.1217	3.3685	3.3685	3.3685	4.1217	3.3685	1.1012	1.1012	1.1012	4.1217	3.3685	3.3685
C5	1.9366	3.1625	3.1625	3.1625		3.3685	3.3685	4.1217	3.3685	3.3685	4.1217	3.3685	4.1217	3.3685	1.1012	1.1012	1.1012
H6	2.5443	1.1012	3.3685	4.1217	3.3685		1.7838	1.7838	4.3781	3.2045	3.6676	4.9884	4.3781	4.3781	3.2045	4.3781	3.6676
H7	2.5443	1.1012	4.1217	3.3685	3.3685	1.7838		1.7838	4.9884	4.3781	4.3781	4.3781	3.6676	3.2045	3.6676	4.3781	3.2045
H8	2.5443	1.1012	3.3685	3.3685	4.1217	1.7838	1.7838		4.3781	3.6676	3.2045	4.3781	3.2045	3.6676	4.3781	4.9884	4.3781
H9	2.5443	4.1217	1.1012	3.3685	3.3685	4.3781	4.9884	4.3781		1.7838	1.7838	3.2045	3.6676	4.3781	3.6676	3.2045	4.3781
H10	2.5443	3.3685	1.1012	4.1217	3.3685	3.2045	4.3781	3.6676	1.7838		1.7838	4.3781	4.3781	4.9884	3.2045	3.6676	4.3781
H11	2.5443	3.3685	1.1012	3.3685	4.1217	3.6676	4.3781	3.2045	1.7838	1.7838		3.6676	3.2045	4.3781	4.3781	4.3781	4.9884
H12	2.5443	4.1217	3.3685	1.1012	3.3685	4.9884	4.3781	4.3781	3.2045	4.3781	3.6676		1.7838	1.7838	4.3781	3.2045	3.6676
H13	2.5443	3.3685	3.3685	1.1012	4.1217	4.3781	3.6676	3.2045	3.6676	4.3781	3.2045	1.7838		1.7838	4.9884	4.3781	4.3781
H14	2.5443	3.3685	4.1217	1.1012	3.3685	4.3781	3.2045	3.6676	4.3781	4.9884	4.3781	1.7838	1.7838		4.3781	3.6676	3.2045
H15	2.5443	3.3685	3.3685	4.1217	1.1012	3.2045	3.6676	4.3781	3.6676	3.2045	4.3781	4.3781	4.9884	4.3781		1.7838	1.7838
H16	2.5443	4.1217	3.3685	3.3685	1.1012	4.3781	4.3781	4.9884	3.2045	3.6676	4.3781	3.2045	4.3781	3.6676	1.7838		1.7838
H17	2.5443	3.3685	4.1217	3.3685	1.1012	3.6676	3.2045	4.3781	4.3781	4.3781	4.9884	3.6676	4.3781	3.2045	1.7838	1.7838

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.734	Si1	C2	H7	110.734
Si1	C2	H8	110.734	Si1	C3	H9	110.734
Si1	C3	H10	110.734	Si1	C3	H11	110.734
Si1	C4	H12	110.734	Si1	C4	H13	110.734
Si1	C4	H14	110.734	Si1	C5	H15	110.734
Si1	C5	H16	110.734	Si1	C5	H17	110.734
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	108.179	H6	C2	H8	108.179
H7	C2	H8	108.179	H9	C3	H10	108.179
H9	C3	H11	108.179	H10	C3	H11	108.179
H12	C4	H13	108.179	H12	C4	H14	108.179
H13	C4	H14	108.179	H15	C5	H16	108.179
H15	C5	H17	108.179	H16	C5	H17	108.179

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

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