CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-121G

	hartrees
Energy at 0K	-33.056964
Energy at 298.15K	-33.068390
HF Energy	-32.632479
Nuclear repulsion energy	98.584822

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/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2958	2887	0.00
2	A₁	1369	1336	0.00
3	A₁	555	542	0.00
4	A₂	142	139	0.00
5	E	3067	2993	0.00
5	E	3067	2993	0.00
6	E	1489	1453	0.00
6	E	1489	1453	0.00
7	E	894	872	0.00
7	E	894	872	0.00
8	E	179	174	0.00
8	E	179	174	0.00
9	T₁	3067	2993	0.00
9	T₁	3067	2993	0.00
9	T₁	3067	2993	0.00
10	T₁	1484	1449	0.00
10	T₁	1484	1449	0.00
10	T₁	1484	1449	0.00
11	T₁	751	733	0.00
11	T₁	751	733	0.00
11	T₁	751	733	0.00
12	T₁	171	167	0.00
12	T₁	171	167	0.00
12	T₁	171	167	0.00
13	T₂	3070	2997	73.78
13	T₂	3070	2997	73.78
13	T₂	3070	2997	73.78
14	T₂	2956	2885	26.74
14	T₂	2956	2885	26.74
14	T₂	2956	2885	26.74
15	T₂	1501	1465	12.89
15	T₂	1501	1465	12.89
15	T₂	1501	1465	12.89
16	T₂	1351	1319	35.50
16	T₂	1351	1319	35.50
16	T₂	1351	1319	35.50
17	T₂	942	919	122.76
17	T₂	942	919	122.76
17	T₂	942	919	122.76
18	T₂	686	669	19.86
18	T₂	686	669	19.86
18	T₂	686	669	19.86
19	T₂	221	215	4.68
19	T₂	221	215	4.68
19	T₂	221	215	4.68

Unscaled Zero Point Vibrational Energy (zpe) 32439.9 cm^-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 31661.3 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/CEP-121G

A	B	C
0.09796	0.09796	0.09796

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

Geometric Data calculated at MP2/CEP-121G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.117	1.117	1.117
C3	-1.117	-1.117	1.117
C4	-1.117	1.117	-1.117
C5	1.117	-1.117	-1.117
H6	1.766	0.502	1.766
H7	1.766	1.766	0.502
H8	0.502	1.766	1.766
H9	-1.766	-1.766	0.502
H10	-0.502	-1.766	1.766
H11	-1.766	-0.502	1.766
H12	-1.766	0.502	-1.766
H13	-1.766	1.766	-0.502
H14	-0.502	1.766	-1.766
H15	1.766	-1.766	-0.502
H16	0.502	-1.766	-1.766
H17	1.766	-0.502	-1.766

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9347	1.9347	1.9347	1.9347	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471	2.5471
C2	1.9347		3.1594	3.1594	3.1594	1.1046	1.1046	1.1046	4.1230	3.3693	3.3693	4.1230	3.3693	3.3693	3.3693	4.1230	3.3693
C3	1.9347	3.1594		3.1594	3.1594	3.3693	4.1230	3.3693	1.1046	1.1046	1.1046	3.3693	3.3693	4.1230	3.3693	3.3693	4.1230
C4	1.9347	3.1594	3.1594		3.1594	4.1230	3.3693	3.3693	3.3693	4.1230	3.3693	1.1046	1.1046	1.1046	4.1230	3.3693	3.3693
C5	1.9347	3.1594	3.1594	3.1594		3.3693	3.3693	4.1230	3.3693	3.3693	4.1230	3.3693	4.1230	3.3693	1.1046	1.1046	1.1046
H6	2.5471	1.1046	3.3693	4.1230	3.3693		1.7875	1.7875	4.3831	3.2070	3.6715	4.9944	4.3831	4.3831	3.2070	4.3831	3.6715
H7	2.5471	1.1046	4.1230	3.3693	3.3693	1.7875		1.7875	4.9944	4.3831	4.3831	4.3831	3.6715	3.2070	3.6715	4.3831	3.2070
H8	2.5471	1.1046	3.3693	3.3693	4.1230	1.7875	1.7875		4.3831	3.6715	3.2070	4.3831	3.2070	3.6715	4.3831	4.9944	4.3831
H9	2.5471	4.1230	1.1046	3.3693	3.3693	4.3831	4.9944	4.3831		1.7875	1.7875	3.2070	3.6715	4.3831	3.6715	3.2070	4.3831
H10	2.5471	3.3693	1.1046	4.1230	3.3693	3.2070	4.3831	3.6715	1.7875		1.7875	4.3831	4.3831	4.9944	3.2070	3.6715	4.3831
H11	2.5471	3.3693	1.1046	3.3693	4.1230	3.6715	4.3831	3.2070	1.7875	1.7875		3.6715	3.2070	4.3831	4.3831	4.3831	4.9944
H12	2.5471	4.1230	3.3693	1.1046	3.3693	4.9944	4.3831	4.3831	3.2070	4.3831	3.6715		1.7875	1.7875	4.3831	3.2070	3.6715
H13	2.5471	3.3693	3.3693	1.1046	4.1230	4.3831	3.6715	3.2070	3.6715	4.3831	3.2070	1.7875		1.7875	4.9944	4.3831	4.3831
H14	2.5471	3.3693	4.1230	1.1046	3.3693	4.3831	3.2070	3.6715	4.3831	4.9944	4.3831	1.7875	1.7875		4.3831	3.6715	3.2070
H15	2.5471	3.3693	3.3693	4.1230	1.1046	3.2070	3.6715	4.3831	3.6715	3.2070	4.3831	4.3831	4.9944	4.3831		1.7875	1.7875
H16	2.5471	4.1230	3.3693	3.3693	1.1046	4.3831	4.3831	4.9944	3.2070	3.6715	4.3831	3.2070	4.3831	3.6715	1.7875		1.7875
H17	2.5471	3.3693	4.1230	3.3693	1.1046	3.6715	3.2070	4.3831	4.3831	4.3831	4.9944	3.6715	4.3831	3.2070	1.7875	1.7875

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.897	Si1	C2	H7	110.897
Si1	C2	H8	110.897	Si1	C3	H9	110.897
Si1	C3	H10	110.897	Si1	C3	H11	110.897
Si1	C4	H12	110.897	Si1	C4	H13	110.897
Si1	C4	H14	110.897	Si1	C5	H15	110.897
Si1	C5	H16	110.897	Si1	C5	H17	110.897
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	108.009	H6	C2	H8	108.009
H7	C2	H8	108.009	H9	C3	H10	108.009
H9	C3	H11	108.009	H10	C3	H11	108.009
H12	C4	H13	108.009	H12	C4	H14	108.009
H13	C4	H14	108.009	H15	C5	H16	108.009
H15	C5	H17	108.009	H16	C5	H17	108.009

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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