CCCBDB calculation results Page

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

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-448.113270
Energy at 298.15K	-448.124825
HF Energy	-447.412353
Nuclear repulsion energy	244.264118

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 QCISD(T)/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3037	2913
2	A₁	1366	1310
3	A₁	591	567
4	A₂	151	145
5	E	3116	2989
5	E	3116	2989
6	E	1505	1443
6	E	1503	1442
7	E	877	842
7	E	874	839
8	E	211	202
8	E	195	187
9	T₁	3118	2991
9	T₁	3118	2991
9	T₁	3117	2990
10	T₁	1502	1441
10	T₁	1500	1439
10	T₁	1499	1438
11	T₁	725	695
11	T₁	722	692
11	T₁	720	691
12	T₁	186	178
12	T₁	186	178
12	T₁	184	177
13	T₂	3119	2992
13	T₂	3118	2991
13	T₂	3118	2991
14	T₂	3037	2914
14	T₂	3037	2913
14	T₂	3035	2912
15	T₂	1522	1460
15	T₂	1519	1457
15	T₂	1519	1457
16	T₂	1353	1297
16	T₂	1351	1296
16	T₂	1348	1293
17	T₂	934	896
17	T₂	932	894
17	T₂	931	893
18	T₂	710	681
18	T₂	708	679
18	T₂	706	677
19	T₂	240	230
19	T₂	240	230
19	T₂	235	226

Unscaled Zero Point Vibrational Energy (zpe) 32912.0 cm^-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 31572.5 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 QCISD(T)/6-31G*

A	B	C
0.10181	0.10181	0.10181

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

Geometric Data calculated at QCISD(T)/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		1.8933	1.8933	1.8933	1.8933	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120	2.5120
C2	1.8933		3.0918	3.0918	3.0918	1.0997	1.0997	1.0997	4.0554	3.3109	3.3109	4.0554	3.3109	3.3109	3.3109	4.0554	3.3109
C3	1.8933	3.0918		3.0918	3.0918	3.3109	4.0554	3.3109	1.0997	1.0997	1.0997	3.3109	3.3109	4.0554	3.3109	3.3109	4.0554
C4	1.8933	3.0918	3.0918		3.0918	4.0554	3.3109	3.3109	3.3109	4.0554	3.3109	1.0997	1.0997	1.0997	4.0554	3.3109	3.3109
C5	1.8933	3.0918	3.0918	3.0918		3.3109	3.3109	4.0554	3.3109	3.3109	4.0554	3.3109	4.0554	3.3109	1.0997	1.0997	1.0997
H6	2.5120	1.0997	3.3109	4.0554	3.3109		1.7739	1.7739	4.3234	3.1543	3.6189	4.9282	4.3234	4.3234	3.1543	4.3234	3.6189
H7	2.5120	1.0997	4.0554	3.3109	3.3109	1.7739		1.7739	4.9282	4.3234	4.3234	4.3234	3.6189	3.1543	3.6189	4.3234	3.1543
H8	2.5120	1.0997	3.3109	3.3109	4.0554	1.7739	1.7739		4.3234	3.6189	3.1543	4.3234	3.1543	3.6189	4.3234	4.9282	4.3234
H9	2.5120	4.0554	1.0997	3.3109	3.3109	4.3234	4.9282	4.3234		1.7739	1.7739	3.1543	3.6189	4.3234	3.6189	3.1543	4.3234
H10	2.5120	3.3109	1.0997	4.0554	3.3109	3.1543	4.3234	3.6189	1.7739		1.7739	4.3234	4.3234	4.9282	3.1543	3.6189	4.3234
H11	2.5120	3.3109	1.0997	3.3109	4.0554	3.6189	4.3234	3.1543	1.7739	1.7739		3.6189	3.1543	4.3234	4.3234	4.3234	4.9282
H12	2.5120	4.0554	3.3109	1.0997	3.3109	4.9282	4.3234	4.3234	3.1543	4.3234	3.6189		1.7739	1.7739	4.3234	3.1543	3.6189
H13	2.5120	3.3109	3.3109	1.0997	4.0554	4.3234	3.6189	3.1543	3.6189	4.3234	3.1543	1.7739		1.7739	4.9282	4.3234	4.3234
H14	2.5120	3.3109	4.0554	1.0997	3.3109	4.3234	3.1543	3.6189	4.3234	4.9282	4.3234	1.7739	1.7739		4.3234	3.6189	3.1543
H15	2.5120	3.3109	3.3109	4.0554	1.0997	3.1543	3.6189	4.3234	3.6189	3.1543	4.3234	4.3234	4.9282	4.3234		1.7739	1.7739
H16	2.5120	4.0554	3.3109	3.3109	1.0997	4.3234	4.3234	4.9282	3.1543	3.6189	4.3234	3.1543	4.3234	3.6189	1.7739		1.7739
H17	2.5120	3.3109	4.0554	3.3109	1.0997	3.6189	3.1543	4.3234	4.3234	4.3234	4.9282	3.6189	4.3234	3.1543	1.7739	1.7739

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.352	Si1	C2	H7	111.352
Si1	C2	H8	111.352	Si1	C3	H9	111.352
Si1	C3	H10	111.352	Si1	C3	H11	111.352
Si1	C4	H12	111.352	Si1	C4	H13	111.352
Si1	C4	H14	111.352	Si1	C5	H15	111.352
Si1	C5	H16	111.352	Si1	C5	H17	111.352
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	107.527	H6	C2	H8	107.527
H7	C2	H8	107.527	H9	C3	H10	107.527
H9	C3	H11	107.527	H10	C3	H11	107.527
H12	C4	H13	107.527	H12	C4	H14	107.527
H13	C4	H14	107.527	H15	C5	H16	107.527
H15	C5	H17	107.527	H16	C5	H17	107.527

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

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