CCCBDB calculation results Page

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

Energy calculated at CISD/6-31G

	hartrees
Energy at 0K	-447.729437
Energy at 298.15K	-447.740926
Nuclear repulsion energy	241.232653

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 CISD/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3099	2906	0.00
2	A₁	1426	1338	0.00
3	A₁	569	534	0.00
4	A₂	139	131	0.00
5	E	3178	2980	0.00
5	E	3178	2980	0.00
6	E	1550	1454	0.00
6	E	1550	1454	0.00
7	E	928	871	0.00
7	E	928	871	0.00
8	E	180	168	0.00
8	E	180	168	0.00
9	T₁	3177	2980	0.00
9	T₁	3177	2980	0.00
9	T₁	3177	2980	0.00
10	T₁	1546	1450	0.00
10	T₁	1546	1450	0.00
10	T₁	1546	1450	0.00
11	T₁	789	740	0.00
11	T₁	789	740	0.00
11	T₁	789	740	0.00
12	T₁	162	152	0.00
12	T₁	162	152	0.00
12	T₁	162	152	0.00
13	T₂	3180	2982	54.20
13	T₂	3180	2982	54.20
13	T₂	3180	2982	54.20
14	T₂	3093	2900	17.75
14	T₂	3093	2900	17.75
14	T₂	3093	2900	17.75
15	T₂	1563	1466	11.52
15	T₂	1563	1466	11.52
15	T₂	1563	1466	11.52
16	T₂	1410	1322	37.47
16	T₂	1410	1322	37.47
16	T₂	1410	1322	37.47
17	T₂	981	920	139.46
17	T₂	981	920	139.46
17	T₂	981	920	139.46
18	T₂	706	662	17.42
18	T₂	706	662	17.42
18	T₂	706	662	17.42
19	T₂	229	214	4.54
19	T₂	229	214	4.54
19	T₂	229	214	4.54

Unscaled Zero Point Vibrational Energy (zpe) 33703.7 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 31607.3 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 CISD/6-31G

A	B	C
0.09873	0.09873	0.09873

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

Geometric Data calculated at CISD/6-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.113	1.113	1.113
C3	-1.113	-1.113	1.113
C4	-1.113	1.113	-1.113
C5	1.113	-1.113	-1.113
H6	1.757	0.503	1.757
H7	1.757	1.757	0.503
H8	0.503	1.757	1.757
H9	-1.757	-1.757	0.503
H10	-0.503	-1.757	1.757
H11	-1.757	-0.503	1.757
H12	-1.757	0.503	-1.757
H13	-1.757	1.757	-0.503
H14	-0.503	1.757	-1.757
H15	1.757	-1.757	-0.503
H16	0.503	-1.757	-1.757
H17	1.757	-0.503	-1.757

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9280	1.9280	1.9280	1.9280	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345	2.5345
C2	1.9280		3.1484	3.1484	3.1484	1.0956	1.0956	1.0956	4.1039	3.3557	3.3557	4.1039	3.3557	3.3557	3.3557	4.1039	3.3557
C3	1.9280	3.1484		3.1484	3.1484	3.3557	4.1039	3.3557	1.0956	1.0956	1.0956	3.3557	3.3557	4.1039	3.3557	3.3557	4.1039
C4	1.9280	3.1484	3.1484		3.1484	4.1039	3.3557	3.3557	3.3557	4.1039	3.3557	1.0956	1.0956	1.0956	4.1039	3.3557	3.3557
C5	1.9280	3.1484	3.1484	3.1484		3.3557	3.3557	4.1039	3.3557	3.3557	4.1039	3.3557	4.1039	3.3557	1.0956	1.0956	1.0956
H6	2.5345	1.0956	3.3557	4.1039	3.3557		1.7728	1.7728	4.3610	3.1954	3.6542	4.9682	4.3610	4.3610	3.1954	4.3610	3.6542
H7	2.5345	1.0956	4.1039	3.3557	3.3557	1.7728		1.7728	4.9682	4.3610	4.3610	4.3610	3.6542	3.1954	3.6542	4.3610	3.1954
H8	2.5345	1.0956	3.3557	3.3557	4.1039	1.7728	1.7728		4.3610	3.6542	3.1954	4.3610	3.1954	3.6542	4.3610	4.9682	4.3610
H9	2.5345	4.1039	1.0956	3.3557	3.3557	4.3610	4.9682	4.3610		1.7728	1.7728	3.1954	3.6542	4.3610	3.6542	3.1954	4.3610
H10	2.5345	3.3557	1.0956	4.1039	3.3557	3.1954	4.3610	3.6542	1.7728		1.7728	4.3610	4.3610	4.9682	3.1954	3.6542	4.3610
H11	2.5345	3.3557	1.0956	3.3557	4.1039	3.6542	4.3610	3.1954	1.7728	1.7728		3.6542	3.1954	4.3610	4.3610	4.3610	4.9682
H12	2.5345	4.1039	3.3557	1.0956	3.3557	4.9682	4.3610	4.3610	3.1954	4.3610	3.6542		1.7728	1.7728	4.3610	3.1954	3.6542
H13	2.5345	3.3557	3.3557	1.0956	4.1039	4.3610	3.6542	3.1954	3.6542	4.3610	3.1954	1.7728		1.7728	4.9682	4.3610	4.3610
H14	2.5345	3.3557	4.1039	1.0956	3.3557	4.3610	3.1954	3.6542	4.3610	4.9682	4.3610	1.7728	1.7728		4.3610	3.6542	3.1954
H15	2.5345	3.3557	3.3557	4.1039	1.0956	3.1954	3.6542	4.3610	3.6542	3.1954	4.3610	4.3610	4.9682	4.3610		1.7728	1.7728
H16	2.5345	4.1039	3.3557	3.3557	1.0956	4.3610	4.3610	4.9682	3.1954	3.6542	4.3610	3.1954	4.3610	3.6542	1.7728		1.7728
H17	2.5345	3.3557	4.1039	3.3557	1.0956	3.6542	3.1954	4.3610	4.3610	4.3610	4.9682	3.6542	4.3610	3.1954	1.7728	1.7728

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.890	Si1	C2	H7	110.890
Si1	C2	H8	110.890	Si1	C3	H9	110.890
Si1	C3	H10	110.890	Si1	C3	H11	110.890
Si1	C4	H12	110.890	Si1	C4	H13	110.890
Si1	C4	H14	110.890	Si1	C5	H15	110.890
Si1	C5	H16	110.890	Si1	C5	H17	110.890
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	108.016	H6	C2	H8	108.016
H7	C2	H8	108.016	H9	C3	H10	108.016
H9	C3	H11	108.016	H10	C3	H11	108.016
H12	C4	H13	108.016	H12	C4	H14	108.016
H13	C4	H14	108.016	H15	C5	H16	108.016
H15	C5	H17	108.016	H16	C5	H17	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/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: CISD/6-31G

States and conformations

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