CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-445.601909
Energy at 298.15K	-445.613529
HF Energy	-445.137579
Nuclear repulsion energy	244.608942

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=FULL/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3051	2892	0.00
2	A₁	1406	1333	0.00
3	A₁	599	568	0.00
4	A₂	160	151	0.00
5	E	3127	2964	0.00
5	E	3127	2964	0.00
6	E	1557	1476	0.00
6	E	1557	1476	0.00
7	E	904	857	0.00
7	E	904	857	0.00
8	E	191	181	0.00
8	E	191	181	0.00
9	T₁	3127	2964	0.00
9	T₁	3127	2964	0.00
9	T₁	3127	2964	0.00
10	T₁	1554	1473	0.00
10	T₁	1554	1473	0.00
10	T₁	1554	1473	0.00
11	T₁	748	709	0.00
11	T₁	748	709	0.00
11	T₁	748	709	0.00
12	T₁	181	171	0.00
12	T₁	181	171	0.00
12	T₁	181	171	0.00
13	T₂	3129	2967	39.56
13	T₂	3129	2967	39.56
13	T₂	3129	2967	39.56
14	T₂	3050	2892	6.11
14	T₂	3050	2892	6.11
14	T₂	3050	2892	6.11
15	T₂	1573	1491	6.42
15	T₂	1573	1491	6.42
15	T₂	1573	1491	6.42
16	T₂	1397	1324	42.94
16	T₂	1397	1324	42.94
16	T₂	1397	1324	42.94
17	T₂	965	915	149.15
17	T₂	965	915	149.15
17	T₂	965	915	149.15
18	T₂	726	688	13.50
18	T₂	726	688	13.50
18	T₂	726	688	13.50
19	T₂	229	217	2.72
19	T₂	229	217	2.72
19	T₂	229	217	2.72

Unscaled Zero Point Vibrational Energy (zpe) 33401.8 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 31664.9 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=FULL/3-21G*

A	B	C
0.10211	0.10211	0.10211

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.092	1.092	1.092
C3	-1.092	-1.092	1.092
C4	-1.092	1.092	-1.092
C5	1.092	-1.092	-1.092
H6	1.738	0.482	1.738
H7	1.738	1.738	0.482
H8	0.482	1.738	1.738
H9	-1.738	-1.738	0.482
H10	-0.482	-1.738	1.738
H11	-1.738	-0.482	1.738
H12	-1.738	0.482	-1.738
H13	-1.738	1.738	-0.482
H14	-0.482	1.738	-1.738
H15	1.738	-1.738	-0.482
H16	0.482	-1.738	-1.738
H17	1.738	-0.482	-1.738

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8917	1.8917	1.8917	1.8917	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047	2.5047
C2	1.8917		3.0891	3.0891	3.0891	1.0985	1.0985	1.0985	4.0487	3.3022	3.3022	4.0487	3.3022	3.3022	3.3022	4.0487	3.3022
C3	1.8917	3.0891		3.0891	3.0891	3.3022	4.0487	3.3022	1.0985	1.0985	1.0985	3.3022	3.3022	4.0487	3.3022	3.3022	4.0487
C4	1.8917	3.0891	3.0891		3.0891	4.0487	3.3022	3.3022	3.3022	4.0487	3.3022	1.0985	1.0985	1.0985	4.0487	3.3022	3.3022
C5	1.8917	3.0891	3.0891	3.0891		3.3022	3.3022	4.0487	3.3022	3.3022	4.0487	3.3022	4.0487	3.3022	1.0985	1.0985	1.0985
H6	2.5047	1.0985	3.3022	4.0487	3.3022		1.7764	1.7764	4.3115	3.1395	3.6072	4.9159	4.3115	4.3115	3.1395	4.3115	3.6072
H7	2.5047	1.0985	4.0487	3.3022	3.3022	1.7764		1.7764	4.9159	4.3115	4.3115	4.3115	3.6072	3.1395	3.6072	4.3115	3.1395
H8	2.5047	1.0985	3.3022	3.3022	4.0487	1.7764	1.7764		4.3115	3.6072	3.1395	4.3115	3.1395	3.6072	4.3115	4.9159	4.3115
H9	2.5047	4.0487	1.0985	3.3022	3.3022	4.3115	4.9159	4.3115		1.7764	1.7764	3.1395	3.6072	4.3115	3.6072	3.1395	4.3115
H10	2.5047	3.3022	1.0985	4.0487	3.3022	3.1395	4.3115	3.6072	1.7764		1.7764	4.3115	4.3115	4.9159	3.1395	3.6072	4.3115
H11	2.5047	3.3022	1.0985	3.3022	4.0487	3.6072	4.3115	3.1395	1.7764	1.7764		3.6072	3.1395	4.3115	4.3115	4.3115	4.9159
H12	2.5047	4.0487	3.3022	1.0985	3.3022	4.9159	4.3115	4.3115	3.1395	4.3115	3.6072		1.7764	1.7764	4.3115	3.1395	3.6072
H13	2.5047	3.3022	3.3022	1.0985	4.0487	4.3115	3.6072	3.1395	3.6072	4.3115	3.1395	1.7764		1.7764	4.9159	4.3115	4.3115
H14	2.5047	3.3022	4.0487	1.0985	3.3022	4.3115	3.1395	3.6072	4.3115	4.9159	4.3115	1.7764	1.7764		4.3115	3.6072	3.1395
H15	2.5047	3.3022	3.3022	4.0487	1.0985	3.1395	3.6072	4.3115	3.6072	3.1395	4.3115	4.3115	4.9159	4.3115		1.7764	1.7764
H16	2.5047	4.0487	3.3022	3.3022	1.0985	4.3115	4.3115	4.9159	3.1395	3.6072	4.3115	3.1395	4.3115	3.6072	1.7764		1.7764
H17	2.5047	3.3022	4.0487	3.3022	1.0985	3.6072	3.1395	4.3115	4.3115	4.3115	4.9159	3.6072	4.3115	3.1395	1.7764	1.7764

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.989	Si1	C2	H7	110.989
Si1	C2	H8	110.989	Si1	C3	H9	110.989
Si1	C3	H10	110.989	Si1	C3	H11	110.989
Si1	C4	H12	110.989	Si1	C4	H13	110.989
Si1	C4	H14	110.989	Si1	C5	H15	110.989
Si1	C5	H16	110.989	Si1	C5	H17	110.989
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	107.911	H6	C2	H8	107.911
H7	C2	H8	107.911	H9	C3	H10	107.911
H9	C3	H11	107.911	H10	C3	H11	107.911
H12	C4	H13	107.911	H12	C4	H14	107.911
H13	C4	H14	107.911	H15	C5	H16	107.911
H15	C5	H17	107.911	H16	C5	H17	107.911

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2=FULL/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=FULL/3-21G*

States and conformations

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