CCCBDB calculation results Page

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

Energy calculated at MP2/3-21G

	hartrees
Energy at 0K	-445.467556
Energy at 298.15K	-445.479040
HF Energy	-445.045508
Nuclear repulsion energy	240.993004

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 MP2/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3068	2928	0.00
2	A₁	1408	1344	0.00
3	A₁	571	545	0.00
4	A₂	146	140	0.00
5	E	3149	3005	0.00
5	E	3149	3005	0.00
6	E	1557	1486	0.00
6	E	1557	1486	0.00
7	E	918	876	0.00
7	E	918	876	0.00
8	E	180	172	0.00
8	E	180	172	0.00
9	T₁	3149	3005	0.00
9	T₁	3149	3005	0.00
9	T₁	3149	3005	0.00
10	T₁	1553	1482	0.00
10	T₁	1553	1482	0.00
10	T₁	1553	1482	0.00
11	T₁	777	742	0.00
11	T₁	777	742	0.00
11	T₁	777	742	0.00
12	T₁	165	158	0.00
12	T₁	165	158	0.00
12	T₁	165	158	0.00
13	T₂	3151	3008	34.84
13	T₂	3151	3008	34.84
13	T₂	3151	3008	34.84
14	T₂	3068	2928	7.44
14	T₂	3068	2928	7.44
14	T₂	3068	2928	7.44
15	T₂	1572	1500	8.83
15	T₂	1572	1500	8.83
15	T₂	1572	1500	8.83
16	T₂	1392	1329	31.91
16	T₂	1392	1329	31.91
16	T₂	1392	1329	31.91
17	T₂	969	925	140.73
17	T₂	969	925	140.73
17	T₂	969	925	140.73
18	T₂	707	675	15.30
18	T₂	707	675	15.30
18	T₂	707	675	15.30
19	T₂	221	211	4.29
19	T₂	221	211	4.29
19	T₂	221	211	4.29

Unscaled Zero Point Vibrational Energy (zpe) 33485.5 cm^-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 31961.9 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 MP2/3-21G

A	B	C
0.09854	0.09854	0.09854

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

Geometric Data calculated at MP2/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.115	1.115	1.115
C3	-1.115	-1.115	1.115
C4	-1.115	1.115	-1.115
C5	1.115	-1.115	-1.115
H6	1.757	0.501	1.757
H7	1.757	1.757	0.501
H8	0.501	1.757	1.757
H9	-1.757	-1.757	0.501
H10	-0.501	-1.757	1.757
H11	-1.757	-0.501	1.757
H12	-1.757	0.501	-1.757
H13	-1.757	1.757	-0.501
H14	-0.501	1.757	-1.757
H15	1.757	-1.757	-0.501
H16	0.501	-1.757	-1.757
H17	1.757	-0.501	-1.757

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9305	1.9305	1.9305	1.9305	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351	2.5351
C2	1.9305		3.1524	3.1524	3.1524	1.0968	1.0968	1.0968	4.1075	3.3570	3.3570	4.1075	3.3570	3.3570	3.3570	4.1075	3.3570
C3	1.9305	3.1524		3.1524	3.1524	3.3570	4.1075	3.3570	1.0968	1.0968	1.0968	3.3570	3.3570	4.1075	3.3570	3.3570	4.1075
C4	1.9305	3.1524	3.1524		3.1524	4.1075	3.3570	3.3570	3.3570	4.1075	3.3570	1.0968	1.0968	1.0968	4.1075	3.3570	3.3570
C5	1.9305	3.1524	3.1524	3.1524		3.3570	3.3570	4.1075	3.3570	3.3570	4.1075	3.3570	4.1075	3.3570	1.0968	1.0968	1.0968
H6	2.5351	1.0968	3.3570	4.1075	3.3570		1.7771	1.7771	4.3623	3.1932	3.6544	4.9703	4.3623	4.3623	3.1932	4.3623	3.6544
H7	2.5351	1.0968	4.1075	3.3570	3.3570	1.7771		1.7771	4.9703	4.3623	4.3623	4.3623	3.6544	3.1932	3.6544	4.3623	3.1932
H8	2.5351	1.0968	3.3570	3.3570	4.1075	1.7771	1.7771		4.3623	3.6544	3.1932	4.3623	3.1932	3.6544	4.3623	4.9703	4.3623
H9	2.5351	4.1075	1.0968	3.3570	3.3570	4.3623	4.9703	4.3623		1.7771	1.7771	3.1932	3.6544	4.3623	3.6544	3.1932	4.3623
H10	2.5351	3.3570	1.0968	4.1075	3.3570	3.1932	4.3623	3.6544	1.7771		1.7771	4.3623	4.3623	4.9703	3.1932	3.6544	4.3623
H11	2.5351	3.3570	1.0968	3.3570	4.1075	3.6544	4.3623	3.1932	1.7771	1.7771		3.6544	3.1932	4.3623	4.3623	4.3623	4.9703
H12	2.5351	4.1075	3.3570	1.0968	3.3570	4.9703	4.3623	4.3623	3.1932	4.3623	3.6544		1.7771	1.7771	4.3623	3.1932	3.6544
H13	2.5351	3.3570	3.3570	1.0968	4.1075	4.3623	3.6544	3.1932	3.6544	4.3623	3.1932	1.7771		1.7771	4.9703	4.3623	4.3623
H14	2.5351	3.3570	4.1075	1.0968	3.3570	4.3623	3.1932	3.6544	4.3623	4.9703	4.3623	1.7771	1.7771		4.3623	3.6544	3.1932
H15	2.5351	3.3570	3.3570	4.1075	1.0968	3.1932	3.6544	4.3623	3.6544	3.1932	4.3623	4.3623	4.9703	4.3623		1.7771	1.7771
H16	2.5351	4.1075	3.3570	3.3570	1.0968	4.3623	4.3623	4.9703	3.1932	3.6544	4.3623	3.1932	4.3623	3.6544	1.7771		1.7771
H17	2.5351	3.3570	4.1075	3.3570	1.0968	3.6544	3.1932	4.3623	4.3623	4.3623	4.9703	3.6544	4.3623	3.1932	1.7771	1.7771

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.700	Si1	C2	H7	110.700
Si1	C2	H8	110.700	Si1	C3	H9	110.700
Si1	C3	H10	110.700	Si1	C3	H11	110.700
Si1	C4	H12	110.700	Si1	C4	H13	110.700
Si1	C4	H14	110.700	Si1	C5	H15	110.700
Si1	C5	H16	110.700	Si1	C5	H17	110.700
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	108.215	H6	C2	H8	108.215
H7	C2	H8	108.215	H9	C3	H10	108.215
H9	C3	H11	108.215	H10	C3	H11	108.215
H12	C4	H13	108.215	H12	C4	H14	108.215
H13	C4	H14	108.215	H15	C5	H16	108.215
H15	C5	H17	108.215	H16	C5	H17	108.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/3-21G

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: MP2/3-21G

States and conformations

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