CCCBDB calculation results Page

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

Energy calculated at MP2/6-31+G**

	hartrees
Energy at 0K	-448.131656
Energy at 298.15K	-448.143005
HF Energy	-447.437161
Nuclear repulsion energy	245.443744

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 MP2/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3106	2921	0.00
2	A₁	1349	1269	0.00
3	A₁	598	562	0.00
4	A₂	132	124	0.00
5	E	3205	3014	0.00
5	E	3205	3014	0.00
6	E	1494	1405	0.00
6	E	1494	1405	0.00
7	E	859	808	0.00
7	E	859	808	0.00
8	E	183	172	0.00
8	E	183	172	0.00
9	T₁	3205	3015	0.00
9	T₁	3205	3015	0.00
9	T₁	3205	3015	0.00
10	T₁	1492	1403	0.00
10	T₁	1492	1403	0.00
10	T₁	1492	1403	0.00
11	T₁	705	663	0.00
11	T₁	705	663	0.00
11	T₁	705	663	0.00
12	T₁	169	159	0.00
12	T₁	169	159	0.00
12	T₁	169	159	0.00
13	T₂	3207	3016	38.15
13	T₂	3207	3016	38.15
13	T₂	3207	3016	38.15
14	T₂	3105	2921	12.99
14	T₂	3105	2921	12.99
14	T₂	3105	2921	12.99
15	T₂	1512	1422	10.09
15	T₂	1512	1422	10.09
15	T₂	1512	1422	10.09
16	T₂	1335	1256	43.38
16	T₂	1335	1256	43.38
16	T₂	1335	1256	43.38
17	T₂	916	862	120.21
17	T₂	916	862	120.21
17	T₂	916	862	120.21
18	T₂	716	673	16.05
18	T₂	716	673	16.05
18	T₂	716	673	16.05
19	T₂	226	212	4.82
19	T₂	226	212	4.82
19	T₂	226	212	4.82

Unscaled Zero Point Vibrational Energy (zpe) 33213.8 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 31240.9 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 MP2/6-31+G**

A	B	C
0.10271	0.10271	0.10271

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

Geometric Data calculated at MP2/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.089	1.089	1.089
C3	-1.089	-1.089	1.089
C4	-1.089	1.089	-1.089
C5	1.089	-1.089	-1.089
H6	1.732	0.486	1.732
H7	1.732	1.732	0.486
H8	0.486	1.732	1.732
H9	-1.732	-1.732	0.486
H10	-0.486	-1.732	1.732
H11	-1.732	-0.486	1.732
H12	-1.732	0.486	-1.732
H13	-1.732	1.732	-0.486
H14	-0.486	1.732	-1.732
H15	1.732	-1.732	-0.486
H16	0.486	-1.732	-1.732
H17	1.732	-0.486	-1.732

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8861	1.8861	1.8861	1.8861	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978	2.4978
C2	1.8861		3.0800	3.0800	3.0800	1.0916	1.0916	1.0916	4.0353	3.2947	3.2947	4.0353	3.2947	3.2947	3.2947	4.0353	3.2947
C3	1.8861	3.0800		3.0800	3.0800	3.2947	4.0353	3.2947	1.0916	1.0916	1.0916	3.2947	3.2947	4.0353	3.2947	3.2947	4.0353
C4	1.8861	3.0800	3.0800		3.0800	4.0353	3.2947	3.2947	3.2947	4.0353	3.2947	1.0916	1.0916	1.0916	4.0353	3.2947	3.2947
C5	1.8861	3.0800	3.0800	3.0800		3.2947	3.2947	4.0353	3.2947	3.2947	4.0353	3.2947	4.0353	3.2947	1.0916	1.0916	1.0916
H6	2.4978	1.0916	3.2947	4.0353	3.2947		1.7625	1.7625	4.2989	3.1375	3.5986	4.9000	4.2989	4.2989	3.1375	4.2989	3.5986
H7	2.4978	1.0916	4.0353	3.2947	3.2947	1.7625		1.7625	4.9000	4.2989	4.2989	4.2989	3.5986	3.1375	3.5986	4.2989	3.1375
H8	2.4978	1.0916	3.2947	3.2947	4.0353	1.7625	1.7625		4.2989	3.5986	3.1375	4.2989	3.1375	3.5986	4.2989	4.9000	4.2989
H9	2.4978	4.0353	1.0916	3.2947	3.2947	4.2989	4.9000	4.2989		1.7625	1.7625	3.1375	3.5986	4.2989	3.5986	3.1375	4.2989
H10	2.4978	3.2947	1.0916	4.0353	3.2947	3.1375	4.2989	3.5986	1.7625		1.7625	4.2989	4.2989	4.9000	3.1375	3.5986	4.2989
H11	2.4978	3.2947	1.0916	3.2947	4.0353	3.5986	4.2989	3.1375	1.7625	1.7625		3.5986	3.1375	4.2989	4.2989	4.2989	4.9000
H12	2.4978	4.0353	3.2947	1.0916	3.2947	4.9000	4.2989	4.2989	3.1375	4.2989	3.5986		1.7625	1.7625	4.2989	3.1375	3.5986
H13	2.4978	3.2947	3.2947	1.0916	4.0353	4.2989	3.5986	3.1375	3.5986	4.2989	3.1375	1.7625		1.7625	4.9000	4.2989	4.2989
H14	2.4978	3.2947	4.0353	1.0916	3.2947	4.2989	3.1375	3.5986	4.2989	4.9000	4.2989	1.7625	1.7625		4.2989	3.5986	3.1375
H15	2.4978	3.2947	3.2947	4.0353	1.0916	3.1375	3.5986	4.2989	3.5986	3.1375	4.2989	4.2989	4.9000	4.2989		1.7625	1.7625
H16	2.4978	4.0353	3.2947	3.2947	1.0916	4.2989	4.2989	4.9000	3.1375	3.5986	4.2989	3.1375	4.2989	3.5986	1.7625		1.7625
H17	2.4978	3.2947	4.0353	3.2947	1.0916	3.5986	3.1375	4.2989	4.2989	4.2989	4.9000	3.5986	4.2989	3.1375	1.7625	1.7625

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.213	Si1	C2	H7	111.213
Si1	C2	H8	111.213	Si1	C3	H9	111.213
Si1	C3	H10	111.213	Si1	C3	H11	111.213
Si1	C4	H12	111.213	Si1	C4	H13	111.213
Si1	C4	H14	111.213	Si1	C5	H15	111.213
Si1	C5	H16	111.213	Si1	C5	H17	111.213
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	107.674	H6	C2	H8	107.674
H7	C2	H8	107.674	H9	C3	H10	107.674
H9	C3	H11	107.674	H10	C3	H11	107.674
H12	C4	H13	107.674	H12	C4	H14	107.674
H13	C4	H14	107.674	H15	C5	H16	107.674
H15	C5	H17	107.674	H16	C5	H17	107.674

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

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