CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-448.121521
Energy at 298.15K	-448.132960
HF Energy	-447.434434
Nuclear repulsion energy	245.385005

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 MP2/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2923	0.00
2	A₁	1363	1277	0.00
3	A₁	597	559	0.00
4	A₂	146	137	0.00
5	E	3220	3016	0.00
5	E	3220	3016	0.00
6	E	1511	1415	0.00
6	E	1511	1415	0.00
7	E	869	813	0.00
7	E	869	813	0.00
8	E	182	170	0.00
8	E	182	170	0.00
9	T₁	3220	3016	0.00
9	T₁	3220	3016	0.00
9	T₁	3220	3016	0.00
10	T₁	1508	1412	0.00
10	T₁	1508	1412	0.00
10	T₁	1508	1412	0.00
11	T₁	715	669	0.00
11	T₁	715	669	0.00
11	T₁	715	669	0.00
12	T₁	176	165	0.00
12	T₁	176	165	0.00
12	T₁	176	165	0.00
13	T₂	3222	3017	35.06
13	T₂	3222	3017	35.06
13	T₂	3222	3017	35.06
14	T₂	3121	2922	5.76
14	T₂	3121	2922	5.76
14	T₂	3121	2922	5.76
15	T₂	1529	1432	3.74
15	T₂	1529	1432	3.74
15	T₂	1529	1432	3.74
16	T₂	1351	1265	33.47
16	T₂	1351	1265	33.47
16	T₂	1351	1265	33.47
17	T₂	928	869	136.78
17	T₂	928	869	136.78
17	T₂	928	869	136.78
18	T₂	717	671	12.78
18	T₂	717	671	12.78
18	T₂	717	671	12.78
19	T₂	230	216	3.16
19	T₂	230	216	3.16
19	T₂	230	216	3.16

Unscaled Zero Point Vibrational Energy (zpe) 33468.0 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 31342.8 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 MP2/6-31G**

A	B	C
0.10261	0.10261	0.10261

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

Geometric Data calculated at MP2/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.090	1.090	1.090
C3	-1.090	-1.090	1.090
C4	-1.090	1.090	-1.090
C5	1.090	-1.090	-1.090
H6	1.733	0.488	1.733
H7	1.733	1.733	0.488
H8	0.488	1.733	1.733
H9	-1.733	-1.733	0.488
H10	-0.488	-1.733	1.733
H11	-1.733	-0.488	1.733
H12	-1.733	0.488	-1.733
H13	-1.733	1.733	-0.488
H14	-0.488	1.733	-1.733
H15	1.733	-1.733	-0.488
H16	0.488	-1.733	-1.733
H17	1.733	-0.488	-1.733

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8872	1.8872	1.8872	1.8872	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984
C2	1.8872		3.0818	3.0818	3.0818	1.0903	1.0903	1.0903	4.0362	3.2966	3.2966	4.0362	3.2966	3.2966	3.2966	4.0362	3.2966
C3	1.8872	3.0818		3.0818	3.0818	3.2966	4.0362	3.2966	1.0903	1.0903	1.0903	3.2966	3.2966	4.0362	3.2966	3.2966	4.0362
C4	1.8872	3.0818	3.0818		3.0818	4.0362	3.2966	3.2966	3.2966	4.0362	3.2966	1.0903	1.0903	1.0903	4.0362	3.2966	3.2966
C5	1.8872	3.0818	3.0818	3.0818		3.2966	3.2966	4.0362	3.2966	3.2966	4.0362	3.2966	4.0362	3.2966	1.0903	1.0903	1.0903
H6	2.4984	1.0903	3.2966	4.0362	3.2966		1.7600	1.7600	4.2998	3.1406	3.6001	4.9005	4.2998	4.2998	3.1406	4.2998	3.6001
H7	2.4984	1.0903	4.0362	3.2966	3.2966	1.7600		1.7600	4.9005	4.2998	4.2998	4.2998	3.6001	3.1406	3.6001	4.2998	3.1406
H8	2.4984	1.0903	3.2966	3.2966	4.0362	1.7600	1.7600		4.2998	3.6001	3.1406	4.2998	3.1406	3.6001	4.2998	4.9005	4.2998
H9	2.4984	4.0362	1.0903	3.2966	3.2966	4.2998	4.9005	4.2998		1.7600	1.7600	3.1406	3.6001	4.2998	3.6001	3.1406	4.2998
H10	2.4984	3.2966	1.0903	4.0362	3.2966	3.1406	4.2998	3.6001	1.7600		1.7600	4.2998	4.2998	4.9005	3.1406	3.6001	4.2998
H11	2.4984	3.2966	1.0903	3.2966	4.0362	3.6001	4.2998	3.1406	1.7600	1.7600		3.6001	3.1406	4.2998	4.2998	4.2998	4.9005
H12	2.4984	4.0362	3.2966	1.0903	3.2966	4.9005	4.2998	4.2998	3.1406	4.2998	3.6001		1.7600	1.7600	4.2998	3.1406	3.6001
H13	2.4984	3.2966	3.2966	1.0903	4.0362	4.2998	3.6001	3.1406	3.6001	4.2998	3.1406	1.7600		1.7600	4.9005	4.2998	4.2998
H14	2.4984	3.2966	4.0362	1.0903	3.2966	4.2998	3.1406	3.6001	4.2998	4.9005	4.2998	1.7600	1.7600		4.2998	3.6001	3.1406
H15	2.4984	3.2966	3.2966	4.0362	1.0903	3.1406	3.6001	4.2998	3.6001	3.1406	4.2998	4.2998	4.9005	4.2998		1.7600	1.7600
H16	2.4984	4.0362	3.2966	3.2966	1.0903	4.2998	4.2998	4.9005	3.1406	3.6001	4.2998	3.1406	4.2998	3.6001	1.7600		1.7600
H17	2.4984	3.2966	4.0362	3.2966	1.0903	3.6001	3.1406	4.2998	4.2998	4.2998	4.9005	3.6001	4.2998	3.1406	1.7600	1.7600

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.255	Si1	C2	H7	111.255
Si1	C2	H8	111.255	Si1	C3	H9	111.255
Si1	C3	H10	111.255	Si1	C3	H11	111.255
Si1	C4	H12	111.255	Si1	C4	H13	111.255
Si1	C4	H14	111.255	Si1	C5	H15	111.255
Si1	C5	H16	111.255	Si1	C5	H17	111.255
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	107.630	H6	C2	H8	107.630
H7	C2	H8	107.630	H9	C3	H10	107.630
H9	C3	H11	107.630	H10	C3	H11	107.630
H12	C4	H13	107.630	H12	C4	H14	107.630
H13	C4	H14	107.630	H15	C5	H16	107.630
H15	C5	H17	107.630	H16	C5	H17	107.630

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31G**

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: MP2/6-31G**

States and conformations

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