CCCBDB calculation results Page

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

Energy calculated at MP4/6-31G*

	hartrees
Energy at 0K	-448.109521
Energy at 298.15K	-448.120886
HF Energy	-447.412453
Nuclear repulsion energy	244.352032

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 MP4/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3045	2907
2	A₁	1367	1306
3	A₁	591	565
4	A₂	143	136
5	E	3128	2987
5	E	3128	2987
6	E	1504	1436
6	E	1504	1436
7	E	871	832
7	E	871	832
8	E	182	174
8	E	179	171
9	T₁	3128	2987
9	T₁	3128	2987
9	T₁	3128	2987
10	T₁	1501	1433
10	T₁	1501	1433
10	T₁	1501	1433
11	T₁	720	688
11	T₁	720	687
11	T₁	719	687
12	T₁	170	162
12	T₁	170	162
12	T₁	170	162
13	T₂	3130	2989
13	T₂	3130	2989
13	T₂	3130	2989
14	T₂	3044	2906
14	T₂	3044	2906
14	T₂	3044	2906
15	T₂	1521	1452
15	T₂	1521	1452
15	T₂	1521	1452
16	T₂	1354	1293
16	T₂	1354	1293
16	T₂	1354	1293
17	T₂	931	889
17	T₂	931	889
17	T₂	931	889
18	T₂	712	679
18	T₂	711	679
18	T₂	711	679
19	T₂	229	219
19	T₂	229	219
19	T₂	229	218

Unscaled Zero Point Vibrational Energy (zpe) 32914.4 cm^-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 31426.7 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 MP4/6-31G*

A	B	C
0.10187	0.10187	0.10187

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

Geometric Data calculated at MP4/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.093	1.093	1.093
C3	-1.093	-1.093	1.093
C4	-1.093	1.093	-1.093
C5	1.093	-1.093	-1.093
H6	1.742	0.488	1.742
H7	1.742	1.742	0.488
H8	0.488	1.742	1.742
H9	-1.742	-1.742	0.488
H10	-0.488	-1.742	1.742
H11	-1.742	-0.488	1.742
H12	-1.742	0.488	-1.742
H13	-1.742	1.742	-0.488
H14	-0.488	1.742	-1.742
H15	1.742	-1.742	-0.488
H16	0.488	-1.742	-1.742
H17	1.742	-0.488	-1.742

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8927	1.8927	1.8927	1.8927	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110	2.5110
C2	1.8927		3.0908	3.0908	3.0908	1.0991	1.0991	1.0991	4.0539	3.3097	3.3097	4.0539	3.3097	3.3097	3.3097	4.0539	3.3097
C3	1.8927	3.0908		3.0908	3.0908	3.3097	4.0539	3.3097	1.0991	1.0991	1.0991	3.3097	3.3097	4.0539	3.3097	3.3097	4.0539
C4	1.8927	3.0908	3.0908		3.0908	4.0539	3.3097	3.3097	3.3097	4.0539	3.3097	1.0991	1.0991	1.0991	4.0539	3.3097	3.3097
C5	1.8927	3.0908	3.0908	3.0908		3.3097	3.3097	4.0539	3.3097	3.3097	4.0539	3.3097	4.0539	3.3097	1.0991	1.0991	1.0991
H6	2.5110	1.0991	3.3097	4.0539	3.3097		1.7731	1.7731	4.3217	3.1532	3.6175	4.9263	4.3217	4.3217	3.1532	4.3217	3.6175
H7	2.5110	1.0991	4.0539	3.3097	3.3097	1.7731		1.7731	4.9263	4.3217	4.3217	4.3217	3.6175	3.1532	3.6175	4.3217	3.1532
H8	2.5110	1.0991	3.3097	3.3097	4.0539	1.7731	1.7731		4.3217	3.6175	3.1532	4.3217	3.1532	3.6175	4.3217	4.9263	4.3217
H9	2.5110	4.0539	1.0991	3.3097	3.3097	4.3217	4.9263	4.3217		1.7731	1.7731	3.1532	3.6175	4.3217	3.6175	3.1532	4.3217
H10	2.5110	3.3097	1.0991	4.0539	3.3097	3.1532	4.3217	3.6175	1.7731		1.7731	4.3217	4.3217	4.9263	3.1532	3.6175	4.3217
H11	2.5110	3.3097	1.0991	3.3097	4.0539	3.6175	4.3217	3.1532	1.7731	1.7731		3.6175	3.1532	4.3217	4.3217	4.3217	4.9263
H12	2.5110	4.0539	3.3097	1.0991	3.3097	4.9263	4.3217	4.3217	3.1532	4.3217	3.6175		1.7731	1.7731	4.3217	3.1532	3.6175
H13	2.5110	3.3097	3.3097	1.0991	4.0539	4.3217	3.6175	3.1532	3.6175	4.3217	3.1532	1.7731		1.7731	4.9263	4.3217	4.3217
H14	2.5110	3.3097	4.0539	1.0991	3.3097	4.3217	3.1532	3.6175	4.3217	4.9263	4.3217	1.7731	1.7731		4.3217	3.6175	3.1532
H15	2.5110	3.3097	3.3097	4.0539	1.0991	3.1532	3.6175	4.3217	3.6175	3.1532	4.3217	4.3217	4.9263	4.3217		1.7731	1.7731
H16	2.5110	4.0539	3.3097	3.3097	1.0991	4.3217	4.3217	4.9263	3.1532	3.6175	4.3217	3.1532	4.3217	3.6175	1.7731		1.7731
H17	2.5110	3.3097	4.0539	3.3097	1.0991	3.6175	3.1532	4.3217	4.3217	4.3217	4.9263	3.6175	4.3217	3.1532	1.7731	1.7731

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.348	Si1	C2	H7	111.348
Si1	C2	H8	111.348	Si1	C3	H9	111.348
Si1	C3	H10	111.348	Si1	C3	H11	111.348
Si1	C4	H12	111.348	Si1	C4	H13	111.348
Si1	C4	H14	111.348	Si1	C5	H15	111.348
Si1	C5	H16	111.348	Si1	C5	H17	111.348
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	107.531	H6	C2	H8	107.531
H7	C2	H8	107.531	H9	C3	H10	107.531
H9	C3	H11	107.531	H10	C3	H11	107.531
H12	C4	H13	107.531	H12	C4	H14	107.531
H13	C4	H14	107.531	H15	C5	H16	107.531
H15	C5	H17	107.531	H16	C5	H17	107.531

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP4/6-31G*

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: MP4/6-31G*

States and conformations

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