CCCBDB calculation results Page

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

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-446.721688
Energy at 298.15K	-446.733036
Nuclear repulsion energy	242.210219

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3047	2928	0.00
2	A₁	1359	1306	0.00
3	A₁	572	550	0.00
4	A₂	150	144	0.00
5	E	3128	3007	0.00
5	E	3128	3007	0.00
6	E	1521	1462	0.00
6	E	1521	1462	0.00
7	E	896	861	0.00
7	E	896	861	0.00
8	E	179	172	0.00
8	E	179	172	0.00
9	T₁	3129	3007	0.00
9	T₁	3129	3007	0.00
9	T₁	3129	3007	0.00
10	T₁	1516	1458	0.00
10	T₁	1516	1458	0.00
10	T₁	1516	1458	0.00
11	T₁	762	733	0.00
11	T₁	762	733	0.00
11	T₁	762	733	0.00
12	T₁	152	146	0.00
12	T₁	152	146	0.00
12	T₁	152	146	0.00
13	T₂	3132	3010	31.87
13	T₂	3132	3010	31.87
13	T₂	3132	3010	31.87
14	T₂	3044	2926	8.34
14	T₂	3044	2926	8.34
14	T₂	3044	2926	8.34
15	T₂	1535	1475	13.65
15	T₂	1535	1475	13.65
15	T₂	1535	1475	13.65
16	T₂	1350	1298	48.13
16	T₂	1350	1298	48.13
16	T₂	1350	1298	48.13
17	T₂	949	912	154.44
17	T₂	949	912	154.44
17	T₂	949	912	154.44
18	T₂	712	684	10.32
18	T₂	712	684	10.32
18	T₂	712	684	10.32
19	T₂	215	206	2.79
19	T₂	215	206	2.79
19	T₂	215	206	2.79

Unscaled Zero Point Vibrational Energy (zpe) 33031.9 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 31750.3 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 B3PW91/3-21G

A	B	C
0.09974	0.09974	0.09974

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

Geometric Data calculated at B3PW91/3-21G

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.107	1.107	1.107
C3	-1.107	-1.107	1.107
C4	-1.107	1.107	-1.107
C5	1.107	-1.107	-1.107
H6	1.751	0.494	1.751
H7	1.751	1.751	0.494
H8	0.494	1.751	1.751
H9	-1.751	-1.751	0.494
H10	-0.494	-1.751	1.751
H11	-1.751	-0.494	1.751
H12	-1.751	0.494	-1.751
H13	-1.751	1.751	-0.494
H14	-0.494	1.751	-1.751
H15	1.751	-1.751	-0.494
H16	0.494	-1.751	-1.751
H17	1.751	-0.494	-1.751

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.9174	1.9174	1.9174	1.9174	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244	2.5244
C2	1.9174		3.1310	3.1310	3.1310	1.0974	1.0974	1.0974	4.0874	3.3379	3.3379	4.0874	3.3379	3.3379	3.3379	4.0874	3.3379
C3	1.9174	3.1310		3.1310	3.1310	3.3379	4.0874	3.3379	1.0974	1.0974	1.0974	3.3379	3.3379	4.0874	3.3379	3.3379	4.0874
C4	1.9174	3.1310	3.1310		3.1310	4.0874	3.3379	3.3379	3.3379	4.0874	3.3379	1.0974	1.0974	1.0974	4.0874	3.3379	3.3379
C5	1.9174	3.1310	3.1310	3.1310		3.3379	3.3379	4.0874	3.3379	3.3379	4.0874	3.3379	4.0874	3.3379	1.0974	1.0974	1.0974
H6	2.5244	1.0974	3.3379	4.0874	3.3379		1.7774	1.7774	4.3444	3.1738	3.6376	4.9512	4.3444	4.3444	3.1738	4.3444	3.6376
H7	2.5244	1.0974	4.0874	3.3379	3.3379	1.7774		1.7774	4.9512	4.3444	4.3444	4.3444	3.6376	3.1738	3.6376	4.3444	3.1738
H8	2.5244	1.0974	3.3379	3.3379	4.0874	1.7774	1.7774		4.3444	3.6376	3.1738	4.3444	3.1738	3.6376	4.3444	4.9512	4.3444
H9	2.5244	4.0874	1.0974	3.3379	3.3379	4.3444	4.9512	4.3444		1.7774	1.7774	3.1738	3.6376	4.3444	3.6376	3.1738	4.3444
H10	2.5244	3.3379	1.0974	4.0874	3.3379	3.1738	4.3444	3.6376	1.7774		1.7774	4.3444	4.3444	4.9512	3.1738	3.6376	4.3444
H11	2.5244	3.3379	1.0974	3.3379	4.0874	3.6376	4.3444	3.1738	1.7774	1.7774		3.6376	3.1738	4.3444	4.3444	4.3444	4.9512
H12	2.5244	4.0874	3.3379	1.0974	3.3379	4.9512	4.3444	4.3444	3.1738	4.3444	3.6376		1.7774	1.7774	4.3444	3.1738	3.6376
H13	2.5244	3.3379	3.3379	1.0974	4.0874	4.3444	3.6376	3.1738	3.6376	4.3444	3.1738	1.7774		1.7774	4.9512	4.3444	4.3444
H14	2.5244	3.3379	4.0874	1.0974	3.3379	4.3444	3.1738	3.6376	4.3444	4.9512	4.3444	1.7774	1.7774		4.3444	3.6376	3.1738
H15	2.5244	3.3379	3.3379	4.0874	1.0974	3.1738	3.6376	4.3444	3.6376	3.1738	4.3444	4.3444	4.9512	4.3444		1.7774	1.7774
H16	2.5244	4.0874	3.3379	3.3379	1.0974	4.3444	4.3444	4.9512	3.1738	3.6376	4.3444	3.1738	4.3444	3.6376	1.7774		1.7774
H17	2.5244	3.3379	4.0874	3.3379	1.0974	3.6376	3.1738	4.3444	4.3444	4.3444	4.9512	3.6376	4.3444	3.1738	1.7774	1.7774

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	110.761	Si1	C2	H7	110.761
Si1	C2	H8	110.761	Si1	C3	H9	110.761
Si1	C3	H10	110.761	Si1	C3	H11	110.761
Si1	C4	H12	110.761	Si1	C4	H13	110.761
Si1	C4	H14	110.761	Si1	C5	H15	110.761
Si1	C5	H16	110.761	Si1	C5	H17	110.761
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	108.151	H6	C2	H8	108.151
H7	C2	H8	108.151	H9	C3	H10	108.151
H9	C3	H11	108.151	H10	C3	H11	108.151
H12	C4	H13	108.151	H12	C4	H14	108.151
H13	C4	H14	108.151	H15	C5	H16	108.151
H15	C5	H17	108.151	H16	C5	H17	108.151

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	Si	1.493
2	C	-1.016
3	C	-1.016
4	C	-1.016
5	C	-1.016
6	H	0.214
7	H	0.214
8	H	0.214
9	H	0.214
10	H	0.214
11	H	0.214
12	H	0.214
13	H	0.214
14	H	0.214
15	H	0.214
16	H	0.214
17	H	0.214

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	-41.861	0.000	0.000
y	0.000	-41.861	0.000
z	0.000	0.000	-41.861

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	9.007	0.000	0.000
y	0.000	9.007	0.000
z	0.000	0.000	9.007

<r²> (average value of r²) Å²

<r²>	190.844
(<r²>)^1/2	13.815

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

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