CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-449.271062
Energy at 298.15K	-449.282335
Nuclear repulsion energy	244.773503

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 B3LYP/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3020	2920	0.00
2	A₁	1304	1261	0.00
3	A₁	578	559	0.00
4	A₂	152	147	0.00
5	E	3087	2985	0.00
5	E	3087	2985	0.00
6	E	1463	1414	0.00
6	E	1463	1414	0.00
7	E	840	812	0.00
7	E	840	812	0.00
8	E	183	177	0.00
8	E	183	177	0.00
9	T₁	3088	2985	0.00
9	T₁	3088	2985	0.00
9	T₁	3088	2985	0.00
10	T₁	1459	1411	0.00
10	T₁	1459	1411	0.00
10	T₁	1459	1411	0.00
11	T₁	700	677	0.00
11	T₁	700	677	0.00
11	T₁	700	677	0.00
12	T₁	160	155	0.00
12	T₁	160	155	0.00
12	T₁	160	155	0.00
13	T₂	3091	2988	47.49
13	T₂	3091	2988	47.49
13	T₂	3091	2988	47.49
14	T₂	3017	2917	11.67
14	T₂	3017	2917	11.67
14	T₂	3017	2917	11.67
15	T₂	1476	1427	7.87
15	T₂	1476	1427	7.87
15	T₂	1476	1427	7.87
16	T₂	1295	1252	36.75
16	T₂	1295	1252	36.75
16	T₂	1295	1252	36.75
17	T₂	892	862	129.00
17	T₂	892	862	129.00
17	T₂	892	862	129.00
18	T₂	694	671	15.48
18	T₂	694	671	15.48
18	T₂	694	671	15.48
19	T₂	226	218	3.43
19	T₂	226	218	3.43
19	T₂	226	218	3.43

Unscaled Zero Point Vibrational Energy (zpe) 32245.2 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 31174.6 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 B3LYP/6-311G**

A	B	C
0.10214	0.10214	0.10214

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.092	1.092	1.092
C3	-1.092	-1.092	1.092
C4	-1.092	1.092	-1.092
C5	1.092	-1.092	-1.092
H6	1.737	0.489	1.737
H7	1.737	1.737	0.489
H8	0.489	1.737	1.737
H9	-1.737	-1.737	0.489
H10	-0.489	-1.737	1.737
H11	-1.737	-0.489	1.737
H12	-1.737	0.489	-1.737
H13	-1.737	1.737	-0.489
H14	-0.489	1.737	-1.737
H15	1.737	-1.737	-0.489
H16	0.489	-1.737	-1.737
H17	1.737	-0.489	-1.737

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8911	1.8911	1.8911	1.8911	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053	2.5053
C2	1.8911		3.0882	3.0882	3.0882	1.0944	1.0944	1.0944	4.0465	3.3045	3.3045	4.0465	3.3045	3.3045	3.3045	4.0465	3.3045
C3	1.8911	3.0882		3.0882	3.0882	3.3045	4.0465	3.3045	1.0944	1.0944	1.0944	3.3045	3.3045	4.0465	3.3045	3.3045	4.0465
C4	1.8911	3.0882	3.0882		3.0882	4.0465	3.3045	3.3045	3.3045	4.0465	3.3045	1.0944	1.0944	1.0944	4.0465	3.3045	3.3045
C5	1.8911	3.0882	3.0882	3.0882		3.3045	3.3045	4.0465	3.3045	3.3045	4.0465	3.3045	4.0465	3.3045	1.0944	1.0944	1.0944
H6	2.5053	1.0944	3.3045	4.0465	3.3045		1.7662	1.7662	4.3117	3.1482	3.6098	4.9144	4.3117	4.3117	3.1482	4.3117	3.6098
H7	2.5053	1.0944	4.0465	3.3045	3.3045	1.7662		1.7662	4.9144	4.3117	4.3117	4.3117	3.6098	3.1482	3.6098	4.3117	3.1482
H8	2.5053	1.0944	3.3045	3.3045	4.0465	1.7662	1.7662		4.3117	3.6098	3.1482	4.3117	3.1482	3.6098	4.3117	4.9144	4.3117
H9	2.5053	4.0465	1.0944	3.3045	3.3045	4.3117	4.9144	4.3117		1.7662	1.7662	3.1482	3.6098	4.3117	3.6098	3.1482	4.3117
H10	2.5053	3.3045	1.0944	4.0465	3.3045	3.1482	4.3117	3.6098	1.7662		1.7662	4.3117	4.3117	4.9144	3.1482	3.6098	4.3117
H11	2.5053	3.3045	1.0944	3.3045	4.0465	3.6098	4.3117	3.1482	1.7662	1.7662		3.6098	3.1482	4.3117	4.3117	4.3117	4.9144
H12	2.5053	4.0465	3.3045	1.0944	3.3045	4.9144	4.3117	4.3117	3.1482	4.3117	3.6098		1.7662	1.7662	4.3117	3.1482	3.6098
H13	2.5053	3.3045	3.3045	1.0944	4.0465	4.3117	3.6098	3.1482	3.6098	4.3117	3.1482	1.7662		1.7662	4.9144	4.3117	4.3117
H14	2.5053	3.3045	4.0465	1.0944	3.3045	4.3117	3.1482	3.6098	4.3117	4.9144	4.3117	1.7662	1.7662		4.3117	3.6098	3.1482
H15	2.5053	3.3045	3.3045	4.0465	1.0944	3.1482	3.6098	4.3117	3.6098	3.1482	4.3117	4.3117	4.9144	4.3117		1.7662	1.7662
H16	2.5053	4.0465	3.3045	3.3045	1.0944	4.3117	4.3117	4.9144	3.1482	3.6098	4.3117	3.1482	4.3117	3.6098	1.7662		1.7662
H17	2.5053	3.3045	4.0465	3.3045	1.0944	3.6098	3.1482	4.3117	4.3117	4.3117	4.9144	3.6098	4.3117	3.1482	1.7662	1.7662

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.286	Si1	C2	H7	111.286
Si1	C2	H8	111.286	Si1	C3	H9	111.286
Si1	C3	H10	111.286	Si1	C3	H11	111.286
Si1	C4	H12	111.286	Si1	C4	H13	111.286
Si1	C4	H14	111.286	Si1	C5	H15	111.286
Si1	C5	H16	111.286	Si1	C5	H17	111.286
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	107.597	H6	C2	H8	107.597
H7	C2	H8	107.597	H9	C3	H10	107.597
H9	C3	H11	107.597	H10	C3	H11	107.597
H12	C4	H13	107.597	H12	C4	H14	107.597
H13	C4	H14	107.597	H15	C5	H16	107.597
H15	C5	H17	107.597	H16	C5	H17	107.597

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	Si	1.014
2	C	-0.612
3	C	-0.612
4	C	-0.612
5	C	-0.612
6	H	0.120
7	H	0.120
8	H	0.120
9	H	0.120
10	H	0.120
11	H	0.120
12	H	0.120
13	H	0.120
14	H	0.120
15	H	0.120
16	H	0.120
17	H	0.120

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	-42.826	0.000	0.000
y	0.000	-42.826	0.000
z	0.000	0.000	-42.826

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	10.464	0.000	0.000
y	0.000	10.464	0.000
z	0.000	0.000	10.464

<r²> (average value of r²) Å²

<r²>	187.897
(<r²>)^1/2	13.708

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

using model chemistry: B3LYP/6-311G**

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: B3LYP/6-311G**

States and conformations

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