CCCBDB calculation results Page

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

Energy calculated at MP2/LANL2DZ

	hartrees
Energy at 0K	-162.611586
Energy at 298.15K	-162.622991
HF Energy	-162.199424
Nuclear repulsion energy	150.383419

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/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3010	2899	0.00
2	A₁	1394	1343	0.00
3	A₁	578	557	0.00
4	A₂	123	118	0.00
5	E	3112	2997	0.00
5	E	3112	2997	0.00
6	E	1506	1450	0.00
6	E	1506	1450	0.00
7	E	918	885	0.00
7	E	918	885	0.00
8	E	190	183	0.00
8	E	190	183	0.00
9	T₁	3112	2997	0.00
9	T₁	3112	2997	0.00
9	T₁	3112	2997	0.00
10	T₁	1499	1444	0.00
10	T₁	1499	1444	0.00
10	T₁	1499	1444	0.00
11	T₁	775	746	0.00
11	T₁	775	746	0.00
11	T₁	775	746	0.00
12	T₁	149	144	0.00
12	T₁	149	144	0.00
12	T₁	149	144	0.00
13	T₂	3114	2999	60.39
13	T₂	3114	2999	60.39
13	T₂	3114	2999	60.39
14	T₂	3010	2899	25.77
14	T₂	3010	2899	25.77
14	T₂	3010	2899	25.77
15	T₂	1516	1460	14.48
15	T₂	1516	1460	14.48
15	T₂	1516	1460	14.48
16	T₂	1374	1324	36.87
16	T₂	1374	1324	36.87
16	T₂	1374	1324	36.87
17	T₂	968	932	128.62
17	T₂	968	932	128.62
17	T₂	968	932	128.62
18	T₂	710	684	13.38
18	T₂	710	684	13.38
18	T₂	710	684	13.38
19	T₂	235	226	4.28
19	T₂	235	226	4.28
19	T₂	235	226	4.28

Unscaled Zero Point Vibrational Energy (zpe) 32972.6 cm^-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 31755.9 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/LANL2DZ

A	B	C
0.09957	0.09957	0.09957

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

Geometric Data calculated at MP2/LANL2DZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.106	1.106	1.106
C3	-1.106	-1.106	1.106
C4	-1.106	1.106	-1.106
C5	1.106	-1.106	-1.106
H6	1.759	0.494	1.759
H7	1.759	1.759	0.494
H8	0.494	1.759	1.759
H9	-1.759	-1.759	0.494
H10	-0.494	-1.759	1.759
H11	-1.759	-0.494	1.759
H12	-1.759	0.494	-1.759
H13	-1.759	1.759	-0.494
H14	-0.494	1.759	-1.759
H15	1.759	-1.759	-0.494
H16	0.494	-1.759	-1.759
H17	1.759	-0.494	-1.759

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9161	1.9161	1.9161	1.9161	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355	2.5355
C2	1.9161		3.1289	3.1289	3.1289	1.1071	1.1071	1.1071	4.0973	3.3456	3.3456	4.0973	3.3456	3.3456	3.3456	4.0973	3.3456
C3	1.9161	3.1289		3.1289	3.1289	3.3456	4.0973	3.3456	1.1071	1.1071	1.1071	3.3456	3.3456	4.0973	3.3456	3.3456	4.0973
C4	1.9161	3.1289	3.1289		3.1289	4.0973	3.3456	3.3456	3.3456	4.0973	3.3456	1.1071	1.1071	1.1071	4.0973	3.3456	3.3456
C5	1.9161	3.1289	3.1289	3.1289		3.3456	3.3456	4.0973	3.3456	3.3456	4.0973	3.3456	4.0973	3.3456	1.1071	1.1071	1.1071
H6	2.5355	1.1071	3.3456	4.0973	3.3456		1.7883	1.7883	4.3637	3.1855	3.6531	4.9738	4.3637	4.3637	3.1855	4.3637	3.6531
H7	2.5355	1.1071	4.0973	3.3456	3.3456	1.7883		1.7883	4.9738	4.3637	4.3637	4.3637	3.6531	3.1855	3.6531	4.3637	3.1855
H8	2.5355	1.1071	3.3456	3.3456	4.0973	1.7883	1.7883		4.3637	3.6531	3.1855	4.3637	3.1855	3.6531	4.3637	4.9738	4.3637
H9	2.5355	4.0973	1.1071	3.3456	3.3456	4.3637	4.9738	4.3637		1.7883	1.7883	3.1855	3.6531	4.3637	3.6531	3.1855	4.3637
H10	2.5355	3.3456	1.1071	4.0973	3.3456	3.1855	4.3637	3.6531	1.7883		1.7883	4.3637	4.3637	4.9738	3.1855	3.6531	4.3637
H11	2.5355	3.3456	1.1071	3.3456	4.0973	3.6531	4.3637	3.1855	1.7883	1.7883		3.6531	3.1855	4.3637	4.3637	4.3637	4.9738
H12	2.5355	4.0973	3.3456	1.1071	3.3456	4.9738	4.3637	4.3637	3.1855	4.3637	3.6531		1.7883	1.7883	4.3637	3.1855	3.6531
H13	2.5355	3.3456	3.3456	1.1071	4.0973	4.3637	3.6531	3.1855	3.6531	4.3637	3.1855	1.7883		1.7883	4.9738	4.3637	4.3637
H14	2.5355	3.3456	4.0973	1.1071	3.3456	4.3637	3.1855	3.6531	4.3637	4.9738	4.3637	1.7883	1.7883		4.3637	3.6531	3.1855
H15	2.5355	3.3456	3.3456	4.0973	1.1071	3.1855	3.6531	4.3637	3.6531	3.1855	4.3637	4.3637	4.9738	4.3637		1.7883	1.7883
H16	2.5355	4.0973	3.3456	3.3456	1.1071	4.3637	4.3637	4.9738	3.1855	3.6531	4.3637	3.1855	4.3637	3.6531	1.7883		1.7883
H17	2.5355	3.3456	4.0973	3.3456	1.1071	3.6531	3.1855	4.3637	4.3637	4.3637	4.9738	3.6531	4.3637	3.1855	1.7883	1.7883

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.163	Si1	C2	H7	111.163
Si1	C2	H8	111.163	Si1	C3	H9	111.163
Si1	C3	H10	111.163	Si1	C3	H11	111.163
Si1	C4	H12	111.163	Si1	C4	H13	111.163
Si1	C4	H14	111.163	Si1	C5	H15	111.163
Si1	C5	H16	111.163	Si1	C5	H17	111.163
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	107.728	H6	C2	H8	107.728
H7	C2	H8	107.728	H9	C3	H10	107.728
H9	C3	H11	107.728	H10	C3	H11	107.728
H12	C4	H13	107.728	H12	C4	H14	107.728
H13	C4	H14	107.728	H15	C5	H16	107.728
H15	C5	H17	107.728	H16	C5	H17	107.728

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ

States and conformations

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