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	-447.739947
Energy at 298.15K	-447.751379
HF Energy	-447.314770
Nuclear repulsion energy	240.558932

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	3055	2923	0.00
2	A₁	1400	1340	0.00
3	A₁	558	534	0.00
4	A₂	144	137	0.00
5	E	3148	3012	0.00
5	E	3148	3012	0.00
6	E	1528	1462	0.00
6	E	1528	1462	0.00
7	E	917	877	0.00
7	E	917	877	0.00
8	E	176	168	0.00
8	E	176	168	0.00
9	T₁	3148	3012	0.00
9	T₁	3148	3012	0.00
9	T₁	3148	3012	0.00
10	T₁	1524	1458	0.00
10	T₁	1524	1458	0.00
10	T₁	1524	1458	0.00
11	T₁	778	744	0.00
11	T₁	778	744	0.00
11	T₁	778	744	0.00
12	T₁	168	160	0.00
12	T₁	168	160	0.00
12	T₁	168	160	0.00
13	T₂	3150	3014	48.63
13	T₂	3150	3014	48.63
13	T₂	3150	3014	48.63
14	T₂	3055	2923	14.16
14	T₂	3055	2923	14.16
14	T₂	3055	2923	14.16
15	T₂	1541	1475	9.37
15	T₂	1541	1475	9.37
15	T₂	1541	1475	9.37
16	T₂	1382	1323	31.17
16	T₂	1382	1323	31.17
16	T₂	1382	1323	31.17
17	T₂	967	926	134.22
17	T₂	967	926	134.22
17	T₂	967	926	134.22
18	T₂	694	664	16.08
18	T₂	694	664	16.08
18	T₂	694	664	16.08
19	T₂	223	214	3.88
19	T₂	223	214	3.88
19	T₂	223	214	3.88

Unscaled Zero Point Vibrational Energy (zpe) 33289.6 cm^-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 31851.5 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
0.09821	0.09821	0.09821

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	1.116	1.116	1.116
C3	-1.116	-1.116	1.116
C4	-1.116	1.116	-1.116
C5	1.116	-1.116	-1.116
H6	1.761	0.502	1.761
H7	1.761	1.761	0.502
H8	0.502	1.761	1.761
H9	-1.761	-1.761	0.502
H10	-0.502	-1.761	1.761
H11	-1.761	-0.502	1.761
H12	-1.761	0.502	-1.761
H13	-1.761	1.761	-0.502
H14	-0.502	1.761	-1.761
H15	1.761	-1.761	-0.502
H16	0.502	-1.761	-1.761
H17	1.761	-0.502	-1.761

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9332	1.9332	1.9332	1.9332	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409	2.5409
C2	1.9332		3.1569	3.1569	3.1569	1.0996	1.0996	1.0996	4.1152	3.3637	3.3637	4.1152	3.3637	3.3637	3.3637	4.1152	3.3637
C3	1.9332	3.1569		3.1569	3.1569	3.3637	4.1152	3.3637	1.0996	1.0996	1.0996	3.3637	3.3637	4.1152	3.3637	3.3637	4.1152
C4	1.9332	3.1569	3.1569		3.1569	4.1152	3.3637	3.3637	3.3637	4.1152	3.3637	1.0996	1.0996	1.0996	4.1152	3.3637	3.3637
C5	1.9332	3.1569	3.1569	3.1569		3.3637	3.3637	4.1152	3.3637	3.3637	4.1152	3.3637	4.1152	3.3637	1.0996	1.0996	1.0996
H6	2.5409	1.0996	3.3637	4.1152	3.3637		1.7805	1.7805	4.3722	3.2010	3.6629	4.9815	4.3722	4.3722	3.2010	4.3722	3.6629
H7	2.5409	1.0996	4.1152	3.3637	3.3637	1.7805		1.7805	4.9815	4.3722	4.3722	4.3722	3.6629	3.2010	3.6629	4.3722	3.2010
H8	2.5409	1.0996	3.3637	3.3637	4.1152	1.7805	1.7805		4.3722	3.6629	3.2010	4.3722	3.2010	3.6629	4.3722	4.9815	4.3722
H9	2.5409	4.1152	1.0996	3.3637	3.3637	4.3722	4.9815	4.3722		1.7805	1.7805	3.2010	3.6629	4.3722	3.6629	3.2010	4.3722
H10	2.5409	3.3637	1.0996	4.1152	3.3637	3.2010	4.3722	3.6629	1.7805		1.7805	4.3722	4.3722	4.9815	3.2010	3.6629	4.3722
H11	2.5409	3.3637	1.0996	3.3637	4.1152	3.6629	4.3722	3.2010	1.7805	1.7805		3.6629	3.2010	4.3722	4.3722	4.3722	4.9815
H12	2.5409	4.1152	3.3637	1.0996	3.3637	4.9815	4.3722	4.3722	3.2010	4.3722	3.6629		1.7805	1.7805	4.3722	3.2010	3.6629
H13	2.5409	3.3637	3.3637	1.0996	4.1152	4.3722	3.6629	3.2010	3.6629	4.3722	3.2010	1.7805		1.7805	4.9815	4.3722	4.3722
H14	2.5409	3.3637	4.1152	1.0996	3.3637	4.3722	3.2010	3.6629	4.3722	4.9815	4.3722	1.7805	1.7805		4.3722	3.6629	3.2010
H15	2.5409	3.3637	3.3637	4.1152	1.0996	3.2010	3.6629	4.3722	3.6629	3.2010	4.3722	4.3722	4.9815	4.3722		1.7805	1.7805
H16	2.5409	4.1152	3.3637	3.3637	1.0996	4.3722	4.3722	4.9815	3.2010	3.6629	4.3722	3.2010	4.3722	3.6629	1.7805		1.7805
H17	2.5409	3.3637	4.1152	3.3637	1.0996	3.6629	3.2010	4.3722	4.3722	4.3722	4.9815	3.6629	4.3722	3.2010	1.7805	1.7805

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.800	Si1	C2	H7	110.800
Si1	C2	H8	110.800	Si1	C3	H9	110.800
Si1	C3	H10	110.800	Si1	C3	H11	110.800
Si1	C4	H12	110.800	Si1	C4	H13	110.800
Si1	C4	H14	110.800	Si1	C5	H15	110.800
Si1	C5	H16	110.800	Si1	C5	H17	110.800
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	108.110	H6	C2	H8	108.110
H7	C2	H8	108.110	H9	C3	H10	108.110
H9	C3	H11	108.110	H10	C3	H11	108.110
H12	C4	H13	108.110	H12	C4	H14	108.110
H13	C4	H14	108.110	H15	C5	H16	108.110
H15	C5	H17	108.110	H16	C5	H17	108.110

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)