CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-31G**

	hartrees
Energy at 0K	-449.105651
Energy at 298.15K	-449.116862
Nuclear repulsion energy	244.698184

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 B3PW91/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3050	2924	0.00
2	A₁	1306	1252	0.00
3	A₁	580	556	0.00
4	A₂	155	148	0.00
5	E	3136	3006	0.00
5	E	3136	3006	0.00
6	E	1466	1405	0.00
6	E	1466	1405	0.00
7	E	841	806	0.00
7	E	841	806	0.00
8	E	180	172	0.00
8	E	180	172	0.00
9	T₁	3137	3006	0.00
9	T₁	3137	3006	0.00
9	T₁	3137	3006	0.00
10	T₁	1463	1402	0.00
10	T₁	1463	1402	0.00
10	T₁	1463	1402	0.00
11	T₁	696	667	0.00
11	T₁	696	667	0.00
11	T₁	696	667	0.00
12	T₁	160	153	0.00
12	T₁	160	153	0.00
12	T₁	160	153	0.00
13	T₂	3139	3009	37.17
13	T₂	3139	3009	37.17
13	T₂	3139	3009	37.17
14	T₂	3048	2921	8.34
14	T₂	3048	2921	8.34
14	T₂	3048	2921	8.34
15	T₂	1481	1419	5.49
15	T₂	1481	1419	5.49
15	T₂	1481	1419	5.49
16	T₂	1298	1244	37.16
16	T₂	1298	1244	37.16
16	T₂	1298	1244	37.16
17	T₂	898	860	143.01
17	T₂	898	860	143.01
17	T₂	898	860	143.01
18	T₂	699	670	10.32
18	T₂	699	670	10.32
18	T₂	699	670	10.32
19	T₂	221	212	1.88
19	T₂	221	212	1.88
19	T₂	221	212	1.88

Unscaled Zero Point Vibrational Energy (zpe) 32527.9 cm^-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 31174.7 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 B3PW91/6-31G**

A	B	C
0.10210	0.10210	0.10210

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

Geometric Data calculated at B3PW91/6-31G**

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	1.738	0.488	1.738
H7	1.738	1.738	0.488
H8	0.488	1.738	1.738
H9	-1.738	-1.738	0.488
H10	-0.488	-1.738	1.738
H11	-1.738	-0.488	1.738
H12	-1.738	0.488	-1.738
H13	-1.738	1.738	-0.488
H14	-0.488	1.738	-1.738
H15	1.738	-1.738	-0.488
H16	0.488	-1.738	-1.738
H17	1.738	-0.488	-1.738

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8914	1.8914	1.8914	1.8914	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060	2.5060
C2	1.8914		3.0887	3.0887	3.0887	1.0954	1.0954	1.0954	4.0477	3.3049	3.3049	4.0477	3.3049	3.3049	3.3049	4.0477	3.3049
C3	1.8914	3.0887		3.0887	3.0887	3.3049	4.0477	3.3049	1.0954	1.0954	1.0954	3.3049	3.3049	4.0477	3.3049	3.3049	4.0477
C4	1.8914	3.0887	3.0887		3.0887	4.0477	3.3049	3.3049	3.3049	4.0477	3.3049	1.0954	1.0954	1.0954	4.0477	3.3049	3.3049
C5	1.8914	3.0887	3.0887	3.0887		3.3049	3.3049	4.0477	3.3049	3.3049	4.0477	3.3049	4.0477	3.3049	1.0954	1.0954	1.0954
H6	2.5060	1.0954	3.3049	4.0477	3.3049		1.7682	1.7682	4.3130	3.1479	3.6105	4.9161	4.3130	4.3130	3.1479	4.3130	3.6105
H7	2.5060	1.0954	4.0477	3.3049	3.3049	1.7682		1.7682	4.9161	4.3130	4.3130	4.3130	3.6105	3.1479	3.6105	4.3130	3.1479
H8	2.5060	1.0954	3.3049	3.3049	4.0477	1.7682	1.7682		4.3130	3.6105	3.1479	4.3130	3.1479	3.6105	4.3130	4.9161	4.3130
H9	2.5060	4.0477	1.0954	3.3049	3.3049	4.3130	4.9161	4.3130		1.7682	1.7682	3.1479	3.6105	4.3130	3.6105	3.1479	4.3130
H10	2.5060	3.3049	1.0954	4.0477	3.3049	3.1479	4.3130	3.6105	1.7682		1.7682	4.3130	4.3130	4.9161	3.1479	3.6105	4.3130
H11	2.5060	3.3049	1.0954	3.3049	4.0477	3.6105	4.3130	3.1479	1.7682	1.7682		3.6105	3.1479	4.3130	4.3130	4.3130	4.9161
H12	2.5060	4.0477	3.3049	1.0954	3.3049	4.9161	4.3130	4.3130	3.1479	4.3130	3.6105		1.7682	1.7682	4.3130	3.1479	3.6105
H13	2.5060	3.3049	3.3049	1.0954	4.0477	4.3130	3.6105	3.1479	3.6105	4.3130	3.1479	1.7682		1.7682	4.9161	4.3130	4.3130
H14	2.5060	3.3049	4.0477	1.0954	3.3049	4.3130	3.1479	3.6105	4.3130	4.9161	4.3130	1.7682	1.7682		4.3130	3.6105	3.1479
H15	2.5060	3.3049	3.3049	4.0477	1.0954	3.1479	3.6105	4.3130	3.6105	3.1479	4.3130	4.3130	4.9161	4.3130		1.7682	1.7682
H16	2.5060	4.0477	3.3049	3.3049	1.0954	4.3130	4.3130	4.9161	3.1479	3.6105	4.3130	3.1479	4.3130	3.6105	1.7682		1.7682
H17	2.5060	3.3049	4.0477	3.3049	1.0954	3.6105	3.1479	4.3130	4.3130	4.3130	4.9161	3.6105	4.3130	3.1479	1.7682	1.7682

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 B3PW91/6-31G** Charges (e)

Number	Element	Mulliken
1	Si	0.785
2	C	-0.607
3	C	-0.607
4	C	-0.607
5	C	-0.607
6	H	0.137
7	H	0.137
8	H	0.137
9	H	0.137
10	H	0.137
11	H	0.137
12	H	0.137
13	H	0.137
14	H	0.137
15	H	0.137
16	H	0.137
17	H	0.137

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	-41.171	0.000	0.000
y	0.000	-41.171	0.000
z	0.000	0.000	-41.171

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	9.549	0.000	0.000
y	0.000	9.549	0.000
z	0.000	0.000	9.549

<r²> (average value of r²) Å²

<r²>	186.932
(<r²>)^1/2	13.672

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

using model chemistry: B3PW91/6-31G**

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: B3PW91/6-31G**

States and conformations

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