CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-445.568435
Energy at 298.15K	-445.580099
Nuclear repulsion energy	244.868373

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 CID/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2875	0.00
2	A₁	1436	1336	0.00
3	A₁	608	566	0.00
4	A₂	153	142	0.00
5	E	3155	2935	0.00
5	E	3155	2935	0.00
6	E	1577	1467	0.00
6	E	1577	1467	0.00
7	E	913	850	0.00
7	E	913	850	0.00
8	E	194	181	0.00
8	E	194	181	0.00
9	T₁	3155	2936	0.00
9	T₁	3155	2936	0.00
9	T₁	3155	2936	0.00
10	T₁	1573	1464	0.00
10	T₁	1573	1464	0.00
10	T₁	1573	1464	0.00
11	T₁	758	706	0.00
11	T₁	758	706	0.00
11	T₁	758	706	0.00
12	T₁	173	161	0.00
12	T₁	173	161	0.00
12	T₁	173	161	0.00
13	T₂	3158	2938	45.42
13	T₂	3158	2938	45.42
13	T₂	3158	2938	45.42
14	T₂	3086	2871	7.87
14	T₂	3086	2871	7.87
14	T₂	3086	2871	7.87
15	T₂	1592	1481	8.14
15	T₂	1592	1481	8.14
15	T₂	1592	1481	8.14
16	T₂	1427	1328	51.89
16	T₂	1427	1328	51.89
16	T₂	1427	1328	51.89
17	T₂	978	910	156.08
17	T₂	978	910	156.08
17	T₂	978	910	156.08
18	T₂	735	684	15.21
18	T₂	735	684	15.21
18	T₂	735	684	15.21
19	T₂	236	219	3.40
19	T₂	236	219	3.40
19	T₂	236	219	3.40

Unscaled Zero Point Vibrational Energy (zpe) 33786.6 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 31438.4 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 CID/3-21G*

A	B	C
0.10227	0.10227	0.10227

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

Geometric Data calculated at CID/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.091	1.091	1.091
C3	-1.091	-1.091	1.091
C4	-1.091	1.091	-1.091
C5	1.091	-1.091	-1.091
H6	1.736	0.485	1.736
H7	1.736	1.736	0.485
H8	0.485	1.736	1.736
H9	-1.736	-1.736	0.485
H10	-0.485	-1.736	1.736
H11	-1.736	-0.485	1.736
H12	-1.736	0.485	-1.736
H13	-1.736	1.736	-0.485
H14	-0.485	1.736	-1.736
H15	1.736	-1.736	-0.485
H16	0.485	-1.736	-1.736
H17	1.736	-0.485	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8902	1.8902	1.8902	1.8902	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030	2.5030
C2	1.8902		3.0866	3.0866	3.0866	1.0955	1.0955	1.0955	4.0446	3.3009	3.3009	4.0446	3.3009	3.3009	3.3009	4.0446	3.3009
C3	1.8902	3.0866		3.0866	3.0866	3.3009	4.0446	3.3009	1.0955	1.0955	1.0955	3.3009	3.3009	4.0446	3.3009	3.3009	4.0446
C4	1.8902	3.0866	3.0866		3.0866	4.0446	3.3009	3.3009	3.3009	4.0446	3.3009	1.0955	1.0955	1.0955	4.0446	3.3009	3.3009
C5	1.8902	3.0866	3.0866	3.0866		3.3009	3.3009	4.0446	3.3009	3.3009	4.0446	3.3009	4.0446	3.3009	1.0955	1.0955	1.0955
H6	2.5030	1.0955	3.3009	4.0446	3.3009		1.7700	1.7700	4.3081	3.1412	3.6055	4.9111	4.3081	4.3081	3.1412	4.3081	3.6055
H7	2.5030	1.0955	4.0446	3.3009	3.3009	1.7700		1.7700	4.9111	4.3081	4.3081	4.3081	3.6055	3.1412	3.6055	4.3081	3.1412
H8	2.5030	1.0955	3.3009	3.3009	4.0446	1.7700	1.7700		4.3081	3.6055	3.1412	4.3081	3.1412	3.6055	4.3081	4.9111	4.3081
H9	2.5030	4.0446	1.0955	3.3009	3.3009	4.3081	4.9111	4.3081		1.7700	1.7700	3.1412	3.6055	4.3081	3.6055	3.1412	4.3081
H10	2.5030	3.3009	1.0955	4.0446	3.3009	3.1412	4.3081	3.6055	1.7700		1.7700	4.3081	4.3081	4.9111	3.1412	3.6055	4.3081
H11	2.5030	3.3009	1.0955	3.3009	4.0446	3.6055	4.3081	3.1412	1.7700	1.7700		3.6055	3.1412	4.3081	4.3081	4.3081	4.9111
H12	2.5030	4.0446	3.3009	1.0955	3.3009	4.9111	4.3081	4.3081	3.1412	4.3081	3.6055		1.7700	1.7700	4.3081	3.1412	3.6055
H13	2.5030	3.3009	3.3009	1.0955	4.0446	4.3081	3.6055	3.1412	3.6055	4.3081	3.1412	1.7700		1.7700	4.9111	4.3081	4.3081
H14	2.5030	3.3009	4.0446	1.0955	3.3009	4.3081	3.1412	3.6055	4.3081	4.9111	4.3081	1.7700	1.7700		4.3081	3.6055	3.1412
H15	2.5030	3.3009	3.3009	4.0446	1.0955	3.1412	3.6055	4.3081	3.6055	3.1412	4.3081	4.3081	4.9111	4.3081		1.7700	1.7700
H16	2.5030	4.0446	3.3009	3.3009	1.0955	4.3081	4.3081	4.9111	3.1412	3.6055	4.3081	3.1412	4.3081	3.6055	1.7700		1.7700
H17	2.5030	3.3009	4.0446	3.3009	1.0955	3.6055	3.1412	4.3081	4.3081	4.3081	4.9111	3.6055	4.3081	3.1412	1.7700	1.7700

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.118	Si1	C2	H7	111.118
Si1	C2	H8	111.118	Si1	C3	H9	111.118
Si1	C3	H10	111.118	Si1	C3	H11	111.118
Si1	C4	H12	111.118	Si1	C4	H13	111.118
Si1	C4	H14	111.118	Si1	C5	H15	111.118
Si1	C5	H16	111.118	Si1	C5	H17	111.118
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	107.775	H6	C2	H8	107.775
H7	C2	H8	107.775	H9	C3	H10	107.775
H9	C3	H11	107.775	H10	C3	H11	107.775
H12	C4	H13	107.775	H12	C4	H14	107.775
H13	C4	H14	107.775	H15	C5	H16	107.775
H15	C5	H17	107.775	H16	C5	H17	107.775

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CID/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: CID/3-21G*

States and conformations

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