CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-33.000157
Energy at 298.15K	-33.011232
HF Energy	-32.615256
Nuclear repulsion energy	98.177344

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3016	2915	0.00
2	A₁	1382	1336	0.00
3	A₁	552	534	0.00
4	A₂	91	87	0.00
5	E	3119	3014	0.00
5	E	3119	3014	0.00
6	E	1486	1436	0.00
6	E	1486	1436	0.00
7	E	896	865	0.00
7	E	896	865	0.00
8	E	180	174	0.00
8	E	180	174	0.00
9	T₁	3119	3014	0.00
9	T₁	3119	3014	0.00
9	T₁	3119	3014	0.00
10	T₁	1477	1427	0.00
10	T₁	1477	1427	0.00
10	T₁	1477	1427	0.00
11	T₁	746	721	0.00
11	T₁	746	721	0.00
11	T₁	746	721	0.00
12	T₁	134	130	0.00
12	T₁	134	130	0.00
12	T₁	134	130	0.00
13	T₂	3122	3017	97.17
13	T₂	3122	3017	97.17
13	T₂	3122	3017	97.17
14	T₂	3014	2912	34.20
14	T₂	3014	2912	34.20
14	T₂	3014	2912	34.20
15	T₂	1495	1445	14.11
15	T₂	1495	1445	14.11
15	T₂	1495	1445	14.11
16	T₂	1361	1315	41.14
16	T₂	1361	1315	41.14
16	T₂	1361	1315	41.14
17	T₂	941	909	125.67
17	T₂	941	909	125.67
17	T₂	941	909	125.67
18	T₂	683	660	16.01
18	T₂	683	660	16.01
18	T₂	683	660	16.01
19	T₂	221	214	4.75
19	T₂	221	214	4.75
19	T₂	221	214	4.75

Unscaled Zero Point Vibrational Energy (zpe) 32669.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 31568.5 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/CEP-31G

A	B	C
0.09740	0.09740	0.09740

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

Geometric Data calculated at MP2/CEP-31G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.119	1.119	1.119
C3	-1.119	-1.119	1.119
C4	-1.119	1.119	-1.119
C5	1.119	-1.119	-1.119
H6	1.774	0.502	1.774
H7	1.774	1.774	0.502
H8	0.502	1.774	1.774
H9	-1.774	-1.774	0.502
H10	-0.502	-1.774	1.774
H11	-1.774	-0.502	1.774
H12	-1.774	0.502	-1.774
H13	-1.774	1.774	-0.502
H14	-0.502	1.774	-1.774
H15	1.774	-1.774	-0.502
H16	0.502	-1.774	-1.774
H17	1.774	-0.502	-1.774

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9389	1.9389	1.9389	1.9389	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583	2.5583
C2	1.9389		3.1663	3.1663	3.1663	1.1127	1.1127	1.1127	4.1381	3.3805	3.3805	4.1381	3.3805	3.3805	3.3805	4.1381	3.3805
C3	1.9389	3.1663		3.1663	3.1663	3.3805	4.1381	3.3805	1.1127	1.1127	1.1127	3.3805	3.3805	4.1381	3.3805	3.3805	4.1381
C4	1.9389	3.1663	3.1663		3.1663	4.1381	3.3805	3.3805	3.3805	4.1381	3.3805	1.1127	1.1127	1.1127	4.1381	3.3805	3.3805
C5	1.9389	3.1663	3.1663	3.1663		3.3805	3.3805	4.1381	3.3805	3.3805	4.1381	3.3805	4.1381	3.3805	1.1127	1.1127	1.1127
H6	2.5583	1.1127	3.3805	4.1381	3.3805		1.7990	1.7990	4.4026	3.2183	3.6869	5.0172	4.4026	4.4026	3.2183	4.4026	3.6869
H7	2.5583	1.1127	4.1381	3.3805	3.3805	1.7990		1.7990	5.0172	4.4026	4.4026	4.4026	3.6869	3.2183	3.6869	4.4026	3.2183
H8	2.5583	1.1127	3.3805	3.3805	4.1381	1.7990	1.7990		4.4026	3.6869	3.2183	4.4026	3.2183	3.6869	4.4026	5.0172	4.4026
H9	2.5583	4.1381	1.1127	3.3805	3.3805	4.4026	5.0172	4.4026		1.7990	1.7990	3.2183	3.6869	4.4026	3.6869	3.2183	4.4026
H10	2.5583	3.3805	1.1127	4.1381	3.3805	3.2183	4.4026	3.6869	1.7990		1.7990	4.4026	4.4026	5.0172	3.2183	3.6869	4.4026
H11	2.5583	3.3805	1.1127	3.3805	4.1381	3.6869	4.4026	3.2183	1.7990	1.7990		3.6869	3.2183	4.4026	4.4026	4.4026	5.0172
H12	2.5583	4.1381	3.3805	1.1127	3.3805	5.0172	4.4026	4.4026	3.2183	4.4026	3.6869		1.7990	1.7990	4.4026	3.2183	3.6869
H13	2.5583	3.3805	3.3805	1.1127	4.1381	4.4026	3.6869	3.2183	3.6869	4.4026	3.2183	1.7990		1.7990	5.0172	4.4026	4.4026
H14	2.5583	3.3805	4.1381	1.1127	3.3805	4.4026	3.2183	3.6869	4.4026	5.0172	4.4026	1.7990	1.7990		4.4026	3.6869	3.2183
H15	2.5583	3.3805	3.3805	4.1381	1.1127	3.2183	3.6869	4.4026	3.6869	3.2183	4.4026	4.4026	5.0172	4.4026		1.7990	1.7990
H16	2.5583	4.1381	3.3805	3.3805	1.1127	4.4026	4.4026	5.0172	3.2183	3.6869	4.4026	3.2183	4.4026	3.6869	1.7990		1.7990
H17	2.5583	3.3805	4.1381	3.3805	1.1127	3.6869	3.2183	4.4026	4.4026	4.4026	5.0172	3.6869	4.4026	3.2183	1.7990	1.7990

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.018	Si1	C2	H7	111.018
Si1	C2	H8	111.018	Si1	C3	H9	111.018
Si1	C3	H10	111.018	Si1	C3	H11	111.018
Si1	C4	H12	111.018	Si1	C4	H13	111.018
Si1	C4	H14	111.018	Si1	C5	H15	111.018
Si1	C5	H16	111.018	Si1	C5	H17	111.018
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	107.882	H6	C2	H8	107.882
H7	C2	H8	107.882	H9	C3	H10	107.882
H9	C3	H11	107.882	H10	C3	H11	107.882
H12	C4	H13	107.882	H12	C4	H14	107.882
H13	C4	H14	107.882	H15	C5	H16	107.882
H15	C5	H17	107.882	H16	C5	H17	107.882

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

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