CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/aug-cc-pVTZ

	hartrees
Energy at 0K	-449.294145
Energy at 298.15K	-449.305463
HF Energy	-449.294145
Nuclear repulsion energy	245.050996

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 B3LYPultrafine/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3022	2924	0.00
2	A₁	1301	1259	0.00
3	A₁	577	558	0.00
4	A₂	141	136	0.00
5	E	3085	2985	0.00
5	E	3085	2985	0.00
6	E	1461	1413	0.00
6	E	1461	1413	0.00
7	E	834	807	0.00
7	E	834	807	0.00
8	E	186	180	0.00
8	E	186	180	0.00
9	T₁	3086	2986	0.00
9	T₁	3086	2986	0.00
9	T₁	3086	2986	0.00
10	T₁	1458	1410	0.00
10	T₁	1458	1410	0.00
10	T₁	1458	1410	0.00
11	T₁	692	669	0.00
11	T₁	692	669	0.00
11	T₁	692	669	0.00
12	T₁	166	161	0.00
12	T₁	166	161	0.00
12	T₁	166	161	0.00
13	T₂	3088	2988	41.26
13	T₂	3088	2988	41.26
13	T₂	3088	2988	41.26
14	T₂	3020	2922	12.12
14	T₂	3020	2922	12.12
14	T₂	3020	2922	12.12
15	T₂	1476	1428	5.77
15	T₂	1476	1428	5.77
15	T₂	1476	1428	5.77
16	T₂	1289	1247	31.98
16	T₂	1289	1247	31.98
16	T₂	1289	1247	31.98
17	T₂	885	856	116.98
17	T₂	885	856	116.98
17	T₂	885	856	116.98
18	T₂	690	667	18.01
18	T₂	690	667	18.01
18	T₂	690	667	18.01
19	T₂	235	227	3.74
19	T₂	235	227	3.74
19	T₂	235	227	3.74

Unscaled Zero Point Vibrational Energy (zpe) 32212.6 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 31165.7 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 B3LYPultrafine/aug-cc-pVTZ

A	B	C
0.10233	0.10233	0.10233

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

Geometric Data calculated at B3LYPultrafine/aug-cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.091	1.091	1.091
C3	-1.091	-1.091	1.091
C4	-1.091	1.091	-1.091
C5	1.091	-1.091	-1.091
H6	1.735	0.489	1.735
H7	1.735	1.735	0.489
H8	0.489	1.735	1.735
H9	-1.735	-1.735	0.489
H10	-0.489	-1.735	1.735
H11	-1.735	-0.489	1.735
H12	-1.735	0.489	-1.735
H13	-1.735	1.735	-0.489
H14	-0.489	1.735	-1.735
H15	1.735	-1.735	-0.489
H16	0.489	-1.735	-1.735
H17	1.735	-0.489	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8898	1.8898	1.8898	1.8898	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019	2.5019
C2	1.8898		3.0860	3.0860	3.0860	1.0918	1.0918	1.0918	4.0417	3.3011	3.3011	4.0417	3.3011	3.3011	3.3011	4.0417	3.3011
C3	1.8898	3.0860		3.0860	3.0860	3.3011	4.0417	3.3011	1.0918	1.0918	1.0918	3.3011	3.3011	4.0417	3.3011	3.3011	4.0417
C4	1.8898	3.0860	3.0860		3.0860	4.0417	3.3011	3.3011	3.3011	4.0417	3.3011	1.0918	1.0918	1.0918	4.0417	3.3011	3.3011
C5	1.8898	3.0860	3.0860	3.0860		3.3011	3.3011	4.0417	3.3011	3.3011	4.0417	3.3011	4.0417	3.3011	1.0918	1.0918	1.0918
H6	2.5019	1.0918	3.3011	4.0417	3.3011		1.7623	1.7623	4.3057	3.1450	3.6051	4.9073	4.3057	4.3057	3.1450	4.3057	3.6051
H7	2.5019	1.0918	4.0417	3.3011	3.3011	1.7623		1.7623	4.9073	4.3057	4.3057	4.3057	3.6051	3.1450	3.6051	4.3057	3.1450
H8	2.5019	1.0918	3.3011	3.3011	4.0417	1.7623	1.7623		4.3057	3.6051	3.1450	4.3057	3.1450	3.6051	4.3057	4.9073	4.3057
H9	2.5019	4.0417	1.0918	3.3011	3.3011	4.3057	4.9073	4.3057		1.7623	1.7623	3.1450	3.6051	4.3057	3.6051	3.1450	4.3057
H10	2.5019	3.3011	1.0918	4.0417	3.3011	3.1450	4.3057	3.6051	1.7623		1.7623	4.3057	4.3057	4.9073	3.1450	3.6051	4.3057
H11	2.5019	3.3011	1.0918	3.3011	4.0417	3.6051	4.3057	3.1450	1.7623	1.7623		3.6051	3.1450	4.3057	4.3057	4.3057	4.9073
H12	2.5019	4.0417	3.3011	1.0918	3.3011	4.9073	4.3057	4.3057	3.1450	4.3057	3.6051		1.7623	1.7623	4.3057	3.1450	3.6051
H13	2.5019	3.3011	3.3011	1.0918	4.0417	4.3057	3.6051	3.1450	3.6051	4.3057	3.1450	1.7623		1.7623	4.9073	4.3057	4.3057
H14	2.5019	3.3011	4.0417	1.0918	3.3011	4.3057	3.1450	3.6051	4.3057	4.9073	4.3057	1.7623	1.7623		4.3057	3.6051	3.1450
H15	2.5019	3.3011	3.3011	4.0417	1.0918	3.1450	3.6051	4.3057	3.6051	3.1450	4.3057	4.3057	4.9073	4.3057		1.7623	1.7623
H16	2.5019	4.0417	3.3011	3.3011	1.0918	4.3057	4.3057	4.9073	3.1450	3.6051	4.3057	3.1450	4.3057	3.6051	1.7623		1.7623
H17	2.5019	3.3011	4.0417	3.3011	1.0918	3.6051	3.1450	4.3057	4.3057	4.3057	4.9073	3.6051	4.3057	3.1450	1.7623	1.7623

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.259	Si1	C2	H7	111.259
Si1	C2	H8	111.259	Si1	C3	H9	111.259
Si1	C3	H10	111.259	Si1	C3	H11	111.259
Si1	C4	H12	111.259	Si1	C4	H13	111.259
Si1	C4	H14	111.259	Si1	C5	H15	111.259
Si1	C5	H16	111.259	Si1	C5	H17	111.259
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	107.625	H6	C2	H8	107.625
H7	C2	H8	107.625	H9	C3	H10	107.625
H9	C3	H11	107.625	H10	C3	H11	107.625
H12	C4	H13	107.625	H12	C4	H14	107.625
H13	C4	H14	107.625	H15	C5	H16	107.625
H15	C5	H17	107.625	H16	C5	H17	107.625

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Si	2.093
2	C	-1.015
3	C	-1.015
4	C	-1.015
5	C	-1.015
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	-42.939	0.000	0.000
y	0.000	-42.939	0.000
z	0.000	0.000	-42.939

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	11.723	0.000	0.000
y	0.000	11.723	0.000
z	0.000	0.000	11.723

<r²> (average value of r²) Å²

<r²>	187.639
(<r²>)^1/2	13.698

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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