CCCBDB calculation results Page

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

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-449.088963
Energy at 298.15K	-449.100054
HF Energy	-449.088963
Nuclear repulsion energy	243.698009

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2979	2928	0.00
2	A₁	1274	1252	0.00
3	A₁	559	550	0.00
4	A₂	158	155	0.00
5	E	3060	3008	0.00
5	E	3060	3008	0.00
6	E	1440	1415	0.00
6	E	1440	1415	0.00
7	E	825	811	0.00
7	E	825	811	0.00
8	E	177	174	0.00
8	E	177	174	0.00
9	T₁	3061	3009	0.00
9	T₁	3061	3009	0.00
9	T₁	3061	3009	0.00
10	T₁	1436	1411	0.00
10	T₁	1436	1411	0.00
10	T₁	1436	1411	0.00
11	T₁	689	677	0.00
11	T₁	689	677	0.00
11	T₁	689	677	0.00
12	T₁	160	157	0.00
12	T₁	160	157	0.00
12	T₁	160	157	0.00
13	T₂	3064	3011	57.99
13	T₂	3064	3011	57.99
13	T₂	3064	3011	57.99
14	T₂	2976	2924	23.55
14	T₂	2976	2924	23.55
14	T₂	2976	2924	23.55
15	T₂	1453	1428	9.51
15	T₂	1453	1428	9.51
15	T₂	1453	1428	9.51
16	T₂	1266	1244	33.65
16	T₂	1266	1244	33.65
16	T₂	1266	1244	33.65
17	T₂	875	860	118.30
17	T₂	875	860	118.30
17	T₂	875	860	118.30
18	T₂	678	666	18.01
18	T₂	678	666	18.01
18	T₂	678	666	18.01
19	T₂	214	210	3.48
19	T₂	214	210	3.48
19	T₂	214	210	3.48

Unscaled Zero Point Vibrational Energy (zpe) 31792.7 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 31245.9 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 B97D3/6-31+G**

A	B	C
0.10127	0.10127	0.10127

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.097	1.097	1.097
C3	-1.097	-1.097	1.097
C4	-1.097	1.097	-1.097
C5	1.097	-1.097	-1.097
H6	1.745	0.488	1.745
H7	1.745	1.745	0.488
H8	0.488	1.745	1.745
H9	-1.745	-1.745	0.488
H10	-0.488	-1.745	1.745
H11	-1.745	-0.488	1.745
H12	-1.745	0.488	-1.745
H13	-1.745	1.745	-0.488
H14	-0.488	1.745	-1.745
H15	1.745	-1.745	-0.488
H16	0.488	-1.745	-1.745
H17	1.745	-0.488	-1.745

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8994	1.8994	1.8994	1.8994	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153	2.5153
C2	1.8994		3.1018	3.1018	3.1018	1.1001	1.1001	1.1001	4.0641	3.3175	3.3175	4.0641	3.3175	3.3175	3.3175	4.0641	3.3175
C3	1.8994	3.1018		3.1018	3.1018	3.3175	4.0641	3.3175	1.1001	1.1001	1.1001	3.3175	3.3175	4.0641	3.3175	3.3175	4.0641
C4	1.8994	3.1018	3.1018		3.1018	4.0641	3.3175	3.3175	3.3175	4.0641	3.3175	1.1001	1.1001	1.1001	4.0641	3.3175	3.3175
C5	1.8994	3.1018	3.1018	3.1018		3.3175	3.3175	4.0641	3.3175	3.3175	4.0641	3.3175	4.0641	3.3175	1.1001	1.1001	1.1001
H6	2.5153	1.1001	3.3175	4.0641	3.3175		1.7769	1.7769	4.3292	3.1580	3.6236	4.9349	4.3292	4.3292	3.1580	4.3292	3.6236
H7	2.5153	1.1001	4.0641	3.3175	3.3175	1.7769		1.7769	4.9349	4.3292	4.3292	4.3292	3.6236	3.1580	3.6236	4.3292	3.1580
H8	2.5153	1.1001	3.3175	3.3175	4.0641	1.7769	1.7769		4.3292	3.6236	3.1580	4.3292	3.1580	3.6236	4.3292	4.9349	4.3292
H9	2.5153	4.0641	1.1001	3.3175	3.3175	4.3292	4.9349	4.3292		1.7769	1.7769	3.1580	3.6236	4.3292	3.6236	3.1580	4.3292
H10	2.5153	3.3175	1.1001	4.0641	3.3175	3.1580	4.3292	3.6236	1.7769		1.7769	4.3292	4.3292	4.9349	3.1580	3.6236	4.3292
H11	2.5153	3.3175	1.1001	3.3175	4.0641	3.6236	4.3292	3.1580	1.7769	1.7769		3.6236	3.1580	4.3292	4.3292	4.3292	4.9349
H12	2.5153	4.0641	3.3175	1.1001	3.3175	4.9349	4.3292	4.3292	3.1580	4.3292	3.6236		1.7769	1.7769	4.3292	3.1580	3.6236
H13	2.5153	3.3175	3.3175	1.1001	4.0641	4.3292	3.6236	3.1580	3.6236	4.3292	3.1580	1.7769		1.7769	4.9349	4.3292	4.3292
H14	2.5153	3.3175	4.0641	1.1001	3.3175	4.3292	3.1580	3.6236	4.3292	4.9349	4.3292	1.7769	1.7769		4.3292	3.6236	3.1580
H15	2.5153	3.3175	3.3175	4.0641	1.1001	3.1580	3.6236	4.3292	3.6236	3.1580	4.3292	4.3292	4.9349	4.3292		1.7769	1.7769
H16	2.5153	4.0641	3.3175	3.3175	1.1001	4.3292	4.3292	4.9349	3.1580	3.6236	4.3292	3.1580	4.3292	3.6236	1.7769		1.7769
H17	2.5153	3.3175	4.0641	3.3175	1.1001	3.6236	3.1580	4.3292	4.3292	4.3292	4.9349	3.6236	4.3292	3.1580	1.7769	1.7769

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.405	Si1	C2	H7	111.405
Si1	C2	H8	111.405	Si1	C3	H9	111.405
Si1	C3	H10	111.405	Si1	C3	H11	111.405
Si1	C4	H12	111.405	Si1	C4	H13	111.405
Si1	C4	H14	111.405	Si1	C5	H15	111.405
Si1	C5	H16	111.405	Si1	C5	H17	111.405
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	107.470	H6	C2	H8	107.470
H7	C2	H8	107.470	H9	C3	H10	107.470
H9	C3	H11	107.470	H10	C3	H11	107.470
H12	C4	H13	107.470	H12	C4	H14	107.470
H13	C4	H14	107.470	H15	C5	H16	107.470
H15	C5	H17	107.470	H16	C5	H17	107.470

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	Si	0.888
2	C	-0.714
3	C	-0.714
4	C	-0.714
5	C	-0.714
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164
15	H	0.164
16	H	0.164
17	H	0.164

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.891	0.000	0.000
y	0.000	-42.891	0.000
z	0.000	0.000	-42.891

Traceless
	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

Polar
3z²-r²	0.000
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.393	0.000	0.000
y	0.000	11.393	0.000
z	0.000	0.000	11.393

<r²> (average value of r²) Å²

<r²>	189.298
(<r²>)^1/2	13.759

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

using model chemistry: B97D3/6-31+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: B97D3/6-31+G**

States and conformations

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