CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-448.204490
Energy at 298.15K	-448.215821
HF Energy	-447.437094
Nuclear repulsion energy	244.974336

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 QCISD/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2913	0.00
2	A₁	1360	1286	0.00
3	A₁	593	561	0.00
4	A₂	130	123	0.00
5	E	3165	2992	0.00
5	E	3165	2992	0.00
6	E	1497	1415	0.00
6	E	1497	1415	0.00
7	E	862	814	0.00
7	E	862	814	0.00
8	E	183	173	0.00
8	E	183	173	0.00
9	T₁	3165	2992	0.00
9	T₁	3165	2992	0.00
9	T₁	3165	2992	0.00
10	T₁	1495	1414	0.00
10	T₁	1495	1414	0.00
10	T₁	1495	1414	0.00
11	T₁	710	671	0.00
11	T₁	710	671	0.00
11	T₁	710	671	0.00
12	T₁	165	156	0.00
12	T₁	165	156	0.00
12	T₁	165	156	0.00
13	T₂	3168	2995	54.13
13	T₂	3168	2995	54.13
13	T₂	3168	2995	54.13
14	T₂	3079	2911	17.49
14	T₂	3079	2911	17.49
14	T₂	3079	2911	17.49
15	T₂	1514	1431	8.29
15	T₂	1514	1431	8.29
15	T₂	1514	1431	8.29
16	T₂	1347	1273	35.21
16	T₂	1347	1273	35.21
16	T₂	1347	1273	35.21
17	T₂	918	868	114.73
17	T₂	918	868	114.73
17	T₂	918	868	114.73
18	T₂	713	674	16.71
18	T₂	713	674	16.71
18	T₂	713	674	16.71
19	T₂	226	214	5.12
19	T₂	226	214	5.12
19	T₂	226	214	5.12

Unscaled Zero Point Vibrational Energy (zpe) 33039.3 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 31235.4 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 QCISD/6-31+G**

A	B	C
0.10230	0.10230	0.10230

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

Geometric Data calculated at QCISD/6-31+G**

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	0.488	1.736
H7	1.736	1.736	0.488
H8	0.488	1.736	1.736
H9	-1.736	-1.736	0.488
H10	-0.488	-1.736	1.736
H11	-1.736	-0.488	1.736
H12	-1.736	0.488	-1.736
H13	-1.736	1.736	-0.488
H14	-0.488	1.736	-1.736
H15	1.736	-1.736	-0.488
H16	0.488	-1.736	-1.736
H17	1.736	-0.488	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8897	1.8897	1.8897	1.8897	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031
C2	1.8897		3.0859	3.0859	3.0859	1.0933	1.0933	1.0933	4.0431	3.3017	3.3017	4.0431	3.3017	3.3017	3.3017	4.0431	3.3017
C3	1.8897	3.0859		3.0859	3.0859	3.3017	4.0431	3.3017	1.0933	1.0933	1.0933	3.3017	3.3017	4.0431	3.3017	3.3017	4.0431
C4	1.8897	3.0859	3.0859		3.0859	4.0431	3.3017	3.3017	3.3017	4.0431	3.3017	1.0933	1.0933	1.0933	4.0431	3.3017	3.3017
C5	1.8897	3.0859	3.0859	3.0859		3.3017	3.3017	4.0431	3.3017	3.3017	4.0431	3.3017	4.0431	3.3017	1.0933	1.0933	1.0933
H6	2.5031	1.0933	3.3017	4.0431	3.3017		1.7646	1.7646	4.3079	3.1454	3.6066	4.9100	4.3079	4.3079	3.1454	4.3079	3.6066
H7	2.5031	1.0933	4.0431	3.3017	3.3017	1.7646		1.7646	4.9100	4.3079	4.3079	4.3079	3.6066	3.1454	3.6066	4.3079	3.1454
H8	2.5031	1.0933	3.3017	3.3017	4.0431	1.7646	1.7646		4.3079	3.6066	3.1454	4.3079	3.1454	3.6066	4.3079	4.9100	4.3079
H9	2.5031	4.0431	1.0933	3.3017	3.3017	4.3079	4.9100	4.3079		1.7646	1.7646	3.1454	3.6066	4.3079	3.6066	3.1454	4.3079
H10	2.5031	3.3017	1.0933	4.0431	3.3017	3.1454	4.3079	3.6066	1.7646		1.7646	4.3079	4.3079	4.9100	3.1454	3.6066	4.3079
H11	2.5031	3.3017	1.0933	3.3017	4.0431	3.6066	4.3079	3.1454	1.7646	1.7646		3.6066	3.1454	4.3079	4.3079	4.3079	4.9100
H12	2.5031	4.0431	3.3017	1.0933	3.3017	4.9100	4.3079	4.3079	3.1454	4.3079	3.6066		1.7646	1.7646	4.3079	3.1454	3.6066
H13	2.5031	3.3017	3.3017	1.0933	4.0431	4.3079	3.6066	3.1454	3.6066	4.3079	3.1454	1.7646		1.7646	4.9100	4.3079	4.3079
H14	2.5031	3.3017	4.0431	1.0933	3.3017	4.3079	3.1454	3.6066	4.3079	4.9100	4.3079	1.7646	1.7646		4.3079	3.6066	3.1454
H15	2.5031	3.3017	3.3017	4.0431	1.0933	3.1454	3.6066	4.3079	3.6066	3.1454	4.3079	4.3079	4.9100	4.3079		1.7646	1.7646
H16	2.5031	4.0431	3.3017	3.3017	1.0933	4.3079	4.3079	4.9100	3.1454	3.6066	4.3079	3.1454	4.3079	3.6066	1.7646		1.7646
H17	2.5031	3.3017	4.0431	3.3017	1.0933	3.6066	3.1454	4.3079	4.3079	4.3079	4.9100	3.6066	4.3079	3.1454	1.7646	1.7646

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.273	Si1	C2	H7	111.273
Si1	C2	H8	111.273	Si1	C3	H9	111.273
Si1	C3	H10	111.273	Si1	C3	H11	111.273
Si1	C4	H12	111.273	Si1	C4	H13	111.273
Si1	C4	H14	111.273	Si1	C5	H15	111.273
Si1	C5	H16	111.273	Si1	C5	H17	111.273
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	107.611	H6	C2	H8	107.611
H7	C2	H8	107.611	H9	C3	H10	107.611
H9	C3	H11	107.611	H10	C3	H11	107.611
H12	C4	H13	107.611	H12	C4	H14	107.611
H13	C4	H14	107.611	H15	C5	H16	107.611
H15	C5	H17	107.611	H16	C5	H17	107.611

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31+G**

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: QCISD/6-31+G**

States and conformations

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