CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-449.191724
Energy at 298.15K	-449.202986
Nuclear repulsion energy	244.120196

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2913	0.00
2	A₁	1342	1285	0.00
3	A₁	574	549	0.00
4	A₂	142	136	0.00
5	E	3109	2979	0.00
5	E	3109	2979	0.00
6	E	1493	1430	0.00
6	E	1493	1430	0.00
7	E	850	814	0.00
7	E	850	814	0.00
8	E	184	177	0.00
8	E	184	177	0.00
9	T₁	3110	2979	0.00
9	T₁	3110	2979	0.00
9	T₁	3110	2979	0.00
10	T₁	1491	1428	0.00
10	T₁	1491	1428	0.00
10	T₁	1491	1428	0.00
11	T₁	700	671	0.00
11	T₁	700	671	0.00
11	T₁	700	671	0.00
12	T₁	164	157	0.00
12	T₁	164	157	0.00
12	T₁	164	157	0.00
13	T₂	3113	2982	48.37
13	T₂	3113	2982	48.37
13	T₂	3113	2982	48.37
14	T₂	3038	2910	10.22
14	T₂	3038	2910	10.22
14	T₂	3038	2910	10.22
15	T₂	1510	1446	4.73
15	T₂	1510	1446	4.73
15	T₂	1510	1446	4.73
16	T₂	1328	1272	30.42
16	T₂	1328	1272	30.42
16	T₂	1328	1272	30.42
17	T₂	908	870	140.34
17	T₂	908	870	140.34
17	T₂	908	870	140.34
18	T₂	691	662	12.59
18	T₂	691	662	12.59
18	T₂	691	662	12.59
19	T₂	232	222	2.28
19	T₂	232	222	2.28
19	T₂	232	222	2.28

Unscaled Zero Point Vibrational Energy (zpe) 32613.0 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 31243.3 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 B3LYPultrafine/6-31G*

A	B	C
0.10158	0.10158	0.10158

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

Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.095	1.095	1.095
C3	-1.095	-1.095	1.095
C4	-1.095	1.095	-1.095
C5	1.095	-1.095	-1.095
H6	1.743	0.492	1.743
H7	1.743	1.743	0.492
H8	0.492	1.743	1.743
H9	-1.743	-1.743	0.492
H10	-0.492	-1.743	1.743
H11	-1.743	-0.492	1.743
H12	-1.743	0.492	-1.743
H13	-1.743	1.743	-0.492
H14	-0.492	1.743	-1.743
H15	1.743	-1.743	-0.492
H16	0.492	-1.743	-1.743
H17	1.743	-0.492	-1.743

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8960	1.8960	1.8960	1.8960	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131	2.5131
C2	1.8960		3.0961	3.0961	3.0961	1.0969	1.0969	1.0969	4.0576	3.3147	3.3147	4.0576	3.3147	3.3147	3.3147	4.0576	3.3147
C3	1.8960	3.0961		3.0961	3.0961	3.3147	4.0576	3.3147	1.0969	1.0969	1.0969	3.3147	3.3147	4.0576	3.3147	3.3147	4.0576
C4	1.8960	3.0961	3.0961		3.0961	4.0576	3.3147	3.3147	3.3147	4.0576	3.3147	1.0969	1.0969	1.0969	4.0576	3.3147	3.3147
C5	1.8960	3.0961	3.0961	3.0961		3.3147	3.3147	4.0576	3.3147	3.3147	4.0576	3.3147	4.0576	3.3147	1.0969	1.0969	1.0969
H6	2.5131	1.0969	3.3147	4.0576	3.3147		1.7689	1.7689	4.3250	3.1601	3.6215	4.9290	4.3250	4.3250	3.1601	4.3250	3.6215
H7	2.5131	1.0969	4.0576	3.3147	3.3147	1.7689		1.7689	4.9290	4.3250	4.3250	4.3250	3.6215	3.1601	3.6215	4.3250	3.1601
H8	2.5131	1.0969	3.3147	3.3147	4.0576	1.7689	1.7689		4.3250	3.6215	3.1601	4.3250	3.1601	3.6215	4.3250	4.9290	4.3250
H9	2.5131	4.0576	1.0969	3.3147	3.3147	4.3250	4.9290	4.3250		1.7689	1.7689	3.1601	3.6215	4.3250	3.6215	3.1601	4.3250
H10	2.5131	3.3147	1.0969	4.0576	3.3147	3.1601	4.3250	3.6215	1.7689		1.7689	4.3250	4.3250	4.9290	3.1601	3.6215	4.3250
H11	2.5131	3.3147	1.0969	3.3147	4.0576	3.6215	4.3250	3.1601	1.7689	1.7689		3.6215	3.1601	4.3250	4.3250	4.3250	4.9290
H12	2.5131	4.0576	3.3147	1.0969	3.3147	4.9290	4.3250	4.3250	3.1601	4.3250	3.6215		1.7689	1.7689	4.3250	3.1601	3.6215
H13	2.5131	3.3147	3.3147	1.0969	4.0576	4.3250	3.6215	3.1601	3.6215	4.3250	3.1601	1.7689		1.7689	4.9290	4.3250	4.3250
H14	2.5131	3.3147	4.0576	1.0969	3.3147	4.3250	3.1601	3.6215	4.3250	4.9290	4.3250	1.7689	1.7689		4.3250	3.6215	3.1601
H15	2.5131	3.3147	3.3147	4.0576	1.0969	3.1601	3.6215	4.3250	3.6215	3.1601	4.3250	4.3250	4.9290	4.3250		1.7689	1.7689
H16	2.5131	4.0576	3.3147	3.3147	1.0969	4.3250	4.3250	4.9290	3.1601	3.6215	4.3250	3.1601	4.3250	3.6215	1.7689		1.7689
H17	2.5131	3.3147	4.0576	3.3147	1.0969	3.6215	3.1601	4.3250	4.3250	4.3250	4.9290	3.6215	4.3250	3.1601	1.7689	1.7689

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.402	Si1	C2	H7	111.402
Si1	C2	H8	111.402	Si1	C3	H9	111.402
Si1	C3	H10	111.402	Si1	C3	H11	111.402
Si1	C4	H12	111.402	Si1	C4	H13	111.402
Si1	C4	H14	111.402	Si1	C5	H15	111.402
Si1	C5	H16	111.402	Si1	C5	H17	111.402
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	107.473	H6	C2	H8	107.473
H7	C2	H8	107.473	H9	C3	H10	107.473
H9	C3	H11	107.473	H10	C3	H11	107.473
H12	C4	H13	107.473	H12	C4	H14	107.473
H13	C4	H14	107.473	H15	C5	H16	107.473
H15	C5	H17	107.473	H16	C5	H17	107.473

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	Si	0.738
2	C	-0.655
3	C	-0.655
4	C	-0.655
5	C	-0.655
6	H	0.157
7	H	0.157
8	H	0.157
9	H	0.157
10	H	0.157
11	H	0.157
12	H	0.157
13	H	0.157
14	H	0.157
15	H	0.157
16	H	0.157
17	H	0.157

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	-41.567	0.000	0.000
y	0.000	-41.567	0.000
z	0.000	0.000	-41.567

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	9.406	0.000	0.000
y	0.000	9.406	0.000
z	0.000	0.000	9.406

<r²> (average value of r²) Å²

<r²>	188.023
(<r²>)^1/2	13.712

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G*

States and conformations

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