CCCBDB calculation results Page

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

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-448.112402
Energy at 298.15K	-448.123879
HF Energy	-447.412935
Nuclear repulsion energy	245.267338

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 MP3=FULL/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2899	0.00
2	A₁	1383	1298	0.00
3	A₁	601	564	0.00
4	A₂	147	138	0.00
5	E	3171	2976	0.00
5	E	3171	2976	0.00
6	E	1518	1425	0.00
6	E	1518	1425	0.00
7	E	878	824	0.00
7	E	878	824	0.00
8	E	185	174	0.00
8	E	185	174	0.00
9	T₁	3172	2976	0.00
9	T₁	3172	2976	0.00
9	T₁	3172	2976	0.00
10	T₁	1514	1421	0.00
10	T₁	1514	1421	0.00
10	T₁	1514	1421	0.00
11	T₁	725	680	0.00
11	T₁	725	680	0.00
11	T₁	725	680	0.00
12	T₁	176	165	0.00
12	T₁	176	165	0.00
12	T₁	176	165	0.00
13	T₂	3174	2978	39.71
13	T₂	3174	2978	39.71
13	T₂	3174	2978	39.71
14	T₂	3089	2898	6.72
14	T₂	3089	2898	6.72
14	T₂	3089	2898	6.72
15	T₂	1534	1440	7.34
15	T₂	1534	1440	7.34
15	T₂	1534	1440	7.34
16	T₂	1371	1287	43.31
16	T₂	1371	1287	43.31
16	T₂	1371	1287	43.31
17	T₂	940	882	142.28
17	T₂	940	882	142.28
17	T₂	940	882	142.28
18	T₂	722	677	11.97
18	T₂	722	677	11.97
18	T₂	722	677	11.97
19	T₂	234	219	3.03
19	T₂	234	219	3.03
19	T₂	234	219	3.03

Unscaled Zero Point Vibrational Energy (zpe) 33337.5 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 31280.6 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 MP3=FULL/6-31G*

A	B	C
0.10266	0.10266	0.10266

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.087	1.087	1.087
C3	-1.087	-1.087	1.087
C4	-1.087	1.087	-1.087
C5	1.087	-1.087	-1.087
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		1.8835	1.8835	1.8835	1.8835	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025	2.5025
C2	1.8835		3.0757	3.0757	3.0757	1.0955	1.0955	1.0955	4.0372	3.2970	3.2970	4.0372	3.2970	3.2970	3.2970	4.0372	3.2970
C3	1.8835	3.0757		3.0757	3.0757	3.2970	4.0372	3.2970	1.0955	1.0955	1.0955	3.2970	3.2970	4.0372	3.2970	3.2970	4.0372
C4	1.8835	3.0757	3.0757		3.0757	4.0372	3.2970	3.2970	3.2970	4.0372	3.2970	1.0955	1.0955	1.0955	4.0372	3.2970	3.2970
C5	1.8835	3.0757	3.0757	3.0757		3.2970	3.2970	4.0372	3.2970	3.2970	4.0372	3.2970	4.0372	3.2970	1.0955	1.0955	1.0955
H6	2.5025	1.0955	3.2970	4.0372	3.2970		1.7649	1.7649	4.3069	3.1441	3.6056	4.9090	4.3069	4.3069	3.1441	4.3069	3.6056
H7	2.5025	1.0955	4.0372	3.2970	3.2970	1.7649		1.7649	4.9090	4.3069	4.3069	4.3069	3.6056	3.1441	3.6056	4.3069	3.1441
H8	2.5025	1.0955	3.2970	3.2970	4.0372	1.7649	1.7649		4.3069	3.6056	3.1441	4.3069	3.1441	3.6056	4.3069	4.9090	4.3069
H9	2.5025	4.0372	1.0955	3.2970	3.2970	4.3069	4.9090	4.3069		1.7649	1.7649	3.1441	3.6056	4.3069	3.6056	3.1441	4.3069
H10	2.5025	3.2970	1.0955	4.0372	3.2970	3.1441	4.3069	3.6056	1.7649		1.7649	4.3069	4.3069	4.9090	3.1441	3.6056	4.3069
H11	2.5025	3.2970	1.0955	3.2970	4.0372	3.6056	4.3069	3.1441	1.7649	1.7649		3.6056	3.1441	4.3069	4.3069	4.3069	4.9090
H12	2.5025	4.0372	3.2970	1.0955	3.2970	4.9090	4.3069	4.3069	3.1441	4.3069	3.6056		1.7649	1.7649	4.3069	3.1441	3.6056
H13	2.5025	3.2970	3.2970	1.0955	4.0372	4.3069	3.6056	3.1441	3.6056	4.3069	3.1441	1.7649		1.7649	4.9090	4.3069	4.3069
H14	2.5025	3.2970	4.0372	1.0955	3.2970	4.3069	3.1441	3.6056	4.3069	4.9090	4.3069	1.7649	1.7649		4.3069	3.6056	3.1441
H15	2.5025	3.2970	3.2970	4.0372	1.0955	3.1441	3.6056	4.3069	3.6056	3.1441	4.3069	4.3069	4.9090	4.3069		1.7649	1.7649
H16	2.5025	4.0372	3.2970	3.2970	1.0955	4.3069	4.3069	4.9090	3.1441	3.6056	4.3069	3.1441	4.3069	3.6056	1.7649		1.7649
H17	2.5025	3.2970	4.0372	3.2970	1.0955	3.6056	3.1441	4.3069	4.3069	4.3069	4.9090	3.6056	4.3069	3.1441	1.7649	1.7649

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.537	Si1	C2	H7	111.537
Si1	C2	H8	111.537	Si1	C3	H9	111.537
Si1	C3	H10	111.537	Si1	C3	H11	111.537
Si1	C4	H12	111.537	Si1	C4	H13	111.537
Si1	C4	H14	111.537	Si1	C5	H15	111.537
Si1	C5	H16	111.537	Si1	C5	H17	111.537
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	107.329	H6	C2	H8	107.329
H7	C2	H8	107.329	H9	C3	H10	107.329
H9	C3	H11	107.329	H10	C3	H11	107.329
H12	C4	H13	107.329	H12	C4	H14	107.329
H13	C4	H14	107.329	H15	C5	H16	107.329
H15	C5	H17	107.329	H16	C5	H17	107.329

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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