CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-448.283145
Energy at 298.15K	-448.294522
HF Energy	-447.481221
Nuclear repulsion energy	245.256287

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2902	0.00
2	A₁	1337	1275	0.00
3	A₁	599	571	0.00
4	A₂	137	131	0.00
5	E	3118	2975	0.00
5	E	3118	2975	0.00
6	E	1476	1409	0.00
6	E	1476	1409	0.00
7	E	847	808	0.00
7	E	847	808	0.00
8	E	183	175	0.00
8	E	183	175	0.00
9	T₁	3118	2975	0.00
9	T₁	3118	2975	0.00
9	T₁	3118	2975	0.00
10	T₁	1473	1406	0.00
10	T₁	1473	1406	0.00
10	T₁	1473	1406	0.00
11	T₁	698	666	0.00
11	T₁	698	666	0.00
11	T₁	698	666	0.00
12	T₁	169	161	0.00
12	T₁	169	161	0.00
12	T₁	169	161	0.00
13	T₂	3121	2978	48.89
13	T₂	3121	2978	48.89
13	T₂	3121	2978	48.89
14	T₂	3039	2900	12.04
14	T₂	3039	2900	12.04
14	T₂	3039	2900	12.04
15	T₂	1491	1423	5.93
15	T₂	1491	1423	5.93
15	T₂	1491	1423	5.93
16	T₂	1322	1261	34.24
16	T₂	1322	1261	34.24
16	T₂	1322	1261	34.24
17	T₂	906	864	121.97
17	T₂	906	864	121.97
17	T₂	906	864	121.97
18	T₂	714	681	13.60
18	T₂	714	681	13.60
18	T₂	714	681	13.60
19	T₂	232	221	4.45
19	T₂	232	221	4.45
19	T₂	232	221	4.45

Unscaled Zero Point Vibrational Energy (zpe) 32604.7 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 31108.2 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/6-311G**

A	B	C
0.10271	0.10271	0.10271

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

Geometric Data calculated at QCISD/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.088	1.088	1.088
C3	-1.088	-1.088	1.088
C4	-1.088	1.088	-1.088
C5	1.088	-1.088	-1.088
H6	1.735	0.483	1.735
H7	1.735	1.735	0.483
H8	0.483	1.735	1.735
H9	-1.735	-1.735	0.483
H10	-0.483	-1.735	1.735
H11	-1.735	-0.483	1.735
H12	-1.735	0.483	-1.735
H13	-1.735	1.735	-0.483
H14	-0.483	1.735	-1.735
H15	1.735	-1.735	-0.483
H16	0.483	-1.735	-1.735
H17	1.735	-0.483	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8849	1.8849	1.8849	1.8849	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012	2.5012
C2	1.8849		3.0780	3.0780	3.0780	1.0974	1.0974	1.0974	4.0388	3.2953	3.2953	4.0388	3.2953	3.2953	3.2953	4.0388	3.2953
C3	1.8849	3.0780		3.0780	3.0780	3.2953	4.0388	3.2953	1.0974	1.0974	1.0974	3.2953	3.2953	4.0388	3.2953	3.2953	4.0388
C4	1.8849	3.0780	3.0780		3.0780	4.0388	3.2953	3.2953	3.2953	4.0388	3.2953	1.0974	1.0974	1.0974	4.0388	3.2953	3.2953
C5	1.8849	3.0780	3.0780	3.0780		3.2953	3.2953	4.0388	3.2953	3.2953	4.0388	3.2953	4.0388	3.2953	1.0974	1.0974	1.0974
H6	2.5012	1.0974	3.2953	4.0388	3.2953		1.7716	1.7716	4.3052	3.1367	3.6024	4.9083	4.3052	4.3052	3.1367	4.3052	3.6024
H7	2.5012	1.0974	4.0388	3.2953	3.2953	1.7716		1.7716	4.9083	4.3052	4.3052	4.3052	3.6024	3.1367	3.6024	4.3052	3.1367
H8	2.5012	1.0974	3.2953	3.2953	4.0388	1.7716	1.7716		4.3052	3.6024	3.1367	4.3052	3.1367	3.6024	4.3052	4.9083	4.3052
H9	2.5012	4.0388	1.0974	3.2953	3.2953	4.3052	4.9083	4.3052		1.7716	1.7716	3.1367	3.6024	4.3052	3.6024	3.1367	4.3052
H10	2.5012	3.2953	1.0974	4.0388	3.2953	3.1367	4.3052	3.6024	1.7716		1.7716	4.3052	4.3052	4.9083	3.1367	3.6024	4.3052
H11	2.5012	3.2953	1.0974	3.2953	4.0388	3.6024	4.3052	3.1367	1.7716	1.7716		3.6024	3.1367	4.3052	4.3052	4.3052	4.9083
H12	2.5012	4.0388	3.2953	1.0974	3.2953	4.9083	4.3052	4.3052	3.1367	4.3052	3.6024		1.7716	1.7716	4.3052	3.1367	3.6024
H13	2.5012	3.2953	3.2953	1.0974	4.0388	4.3052	3.6024	3.1367	3.6024	4.3052	3.1367	1.7716		1.7716	4.9083	4.3052	4.3052
H14	2.5012	3.2953	4.0388	1.0974	3.2953	4.3052	3.1367	3.6024	4.3052	4.9083	4.3052	1.7716	1.7716		4.3052	3.6024	3.1367
H15	2.5012	3.2953	3.2953	4.0388	1.0974	3.1367	3.6024	4.3052	3.6024	3.1367	4.3052	4.3052	4.9083	4.3052		1.7716	1.7716
H16	2.5012	4.0388	3.2953	3.2953	1.0974	4.3052	4.3052	4.9083	3.1367	3.6024	4.3052	3.1367	4.3052	3.6024	1.7716		1.7716
H17	2.5012	3.2953	4.0388	3.2953	1.0974	3.6024	3.1367	4.3052	4.3052	4.3052	4.9083	3.6024	4.3052	3.1367	1.7716	1.7716

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.240	Si1	C2	H7	111.240
Si1	C2	H8	111.240	Si1	C3	H9	111.240
Si1	C3	H10	111.240	Si1	C3	H11	111.240
Si1	C4	H12	111.240	Si1	C4	H13	111.240
Si1	C4	H14	111.240	Si1	C5	H15	111.240
Si1	C5	H16	111.240	Si1	C5	H17	111.240
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	107.646	H6	C2	H8	107.646
H7	C2	H8	107.646	H9	C3	H10	107.646
H9	C3	H11	107.646	H10	C3	H11	107.646
H12	C4	H13	107.646	H12	C4	H14	107.646
H13	C4	H14	107.646	H15	C5	H16	107.646
H15	C5	H17	107.646	H16	C5	H17	107.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-311G**

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/6-311G**

States and conformations

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