CCCBDB calculation results Page

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

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-449.103863
Energy at 298.15K	-449.115083
Nuclear repulsion energy	244.042293

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3040	2933	0.00
2	A₁	1264	1219	0.00
3	A₁	577	557	0.00
4	A₂	157	151	0.00
5	E	3130	3020	0.00
5	E	3130	3020	0.00
6	E	1428	1378	0.00
6	E	1428	1378	0.00
7	E	823	794	0.00
7	E	823	794	0.00
8	E	182	176	0.00
8	E	182	176	0.00
9	T₁	3130	3021	0.00
9	T₁	3130	3021	0.00
9	T₁	3130	3021	0.00
10	T₁	1425	1375	0.00
10	T₁	1425	1375	0.00
10	T₁	1425	1375	0.00
11	T₁	684	660	0.00
11	T₁	684	660	0.00
11	T₁	684	660	0.00
12	T₁	166	160	0.00
12	T₁	166	160	0.00
12	T₁	166	160	0.00
13	T₂	3132	3023	29.03
13	T₂	3132	3023	29.03
13	T₂	3132	3023	29.03
14	T₂	3037	2931	12.69
14	T₂	3037	2931	12.69
14	T₂	3037	2931	12.69
15	T₂	1441	1391	5.03
15	T₂	1441	1391	5.03
15	T₂	1441	1391	5.03
16	T₂	1256	1212	26.49
16	T₂	1256	1212	26.49
16	T₂	1256	1212	26.49
17	T₂	871	841	132.19
17	T₂	871	841	132.19
17	T₂	871	841	132.19
18	T₂	694	670	11.82
18	T₂	694	670	11.82
18	T₂	694	670	11.82
19	T₂	224	216	2.06
19	T₂	224	216	2.06
19	T₂	224	216	2.06

Unscaled Zero Point Vibrational Energy (zpe) 32170.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 31044.7 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/cc-pVDZ

A	B	C
0.10169	0.10169	0.10169

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.094	1.094	1.094
C3	-1.094	-1.094	1.094
C4	-1.094	1.094	-1.094
C5	1.094	-1.094	-1.094
H6	1.743	0.484	1.743
H7	1.743	1.743	0.484
H8	0.484	1.743	1.743
H9	-1.743	-1.743	0.484
H10	-0.484	-1.743	1.743
H11	-1.743	-0.484	1.743
H12	-1.743	0.484	-1.743
H13	-1.743	1.743	-0.484
H14	-0.484	1.743	-1.743
H15	1.743	-1.743	-0.484
H16	0.484	-1.743	-1.743
H17	1.743	-0.484	-1.743

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8948	1.8948	1.8948	1.8948	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123	2.5123
C2	1.8948		3.0943	3.0943	3.0943	1.1025	1.1025	1.1025	4.0586	3.3106	3.3106	4.0586	3.3106	3.3106	3.3106	4.0586	3.3106
C3	1.8948	3.0943		3.0943	3.0943	3.3106	4.0586	3.3106	1.1025	1.1025	1.1025	3.3106	3.3106	4.0586	3.3106	3.3106	4.0586
C4	1.8948	3.0943	3.0943		3.0943	4.0586	3.3106	3.3106	3.3106	4.0586	3.3106	1.1025	1.1025	1.1025	4.0586	3.3106	3.3106
C5	1.8948	3.0943	3.0943	3.0943		3.3106	3.3106	4.0586	3.3106	3.3106	4.0586	3.3106	4.0586	3.3106	1.1025	1.1025	1.1025
H6	2.5123	1.1025	3.3106	4.0586	3.3106		1.7813	1.7813	4.3244	3.1493	3.6181	4.9306	4.3244	4.3244	3.1493	4.3244	3.6181
H7	2.5123	1.1025	4.0586	3.3106	3.3106	1.7813		1.7813	4.9306	4.3244	4.3244	4.3244	3.6181	3.1493	3.6181	4.3244	3.1493
H8	2.5123	1.1025	3.3106	3.3106	4.0586	1.7813	1.7813		4.3244	3.6181	3.1493	4.3244	3.1493	3.6181	4.3244	4.9306	4.3244
H9	2.5123	4.0586	1.1025	3.3106	3.3106	4.3244	4.9306	4.3244		1.7813	1.7813	3.1493	3.6181	4.3244	3.6181	3.1493	4.3244
H10	2.5123	3.3106	1.1025	4.0586	3.3106	3.1493	4.3244	3.6181	1.7813		1.7813	4.3244	4.3244	4.9306	3.1493	3.6181	4.3244
H11	2.5123	3.3106	1.1025	3.3106	4.0586	3.6181	4.3244	3.1493	1.7813	1.7813		3.6181	3.1493	4.3244	4.3244	4.3244	4.9306
H12	2.5123	4.0586	3.3106	1.1025	3.3106	4.9306	4.3244	4.3244	3.1493	4.3244	3.6181		1.7813	1.7813	4.3244	3.1493	3.6181
H13	2.5123	3.3106	3.3106	1.1025	4.0586	4.3244	3.6181	3.1493	3.6181	4.3244	3.1493	1.7813		1.7813	4.9306	4.3244	4.3244
H14	2.5123	3.3106	4.0586	1.1025	3.3106	4.3244	3.1493	3.6181	4.3244	4.9306	4.3244	1.7813	1.7813		4.3244	3.6181	3.1493
H15	2.5123	3.3106	3.3106	4.0586	1.1025	3.1493	3.6181	4.3244	3.6181	3.1493	4.3244	4.3244	4.9306	4.3244		1.7813	1.7813
H16	2.5123	4.0586	3.3106	3.3106	1.1025	4.3244	4.3244	4.9306	3.1493	3.6181	4.3244	3.1493	4.3244	3.6181	1.7813		1.7813
H17	2.5123	3.3106	4.0586	3.3106	1.1025	3.6181	3.1493	4.3244	4.3244	4.3244	4.9306	3.6181	4.3244	3.1493	1.7813	1.7813

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.122	Si1	C2	H7	111.122
Si1	C2	H8	111.122	Si1	C3	H9	111.122
Si1	C3	H10	111.122	Si1	C3	H11	111.122
Si1	C4	H12	111.122	Si1	C4	H13	111.122
Si1	C4	H14	111.122	Si1	C5	H15	111.122
Si1	C5	H16	111.122	Si1	C5	H17	111.122
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	107.772	H6	C2	H8	107.772
H7	C2	H8	107.772	H9	C3	H10	107.772
H9	C3	H11	107.772	H10	C3	H11	107.772
H12	C4	H13	107.772	H12	C4	H14	107.772
H13	C4	H14	107.772	H15	C5	H16	107.772
H15	C5	H17	107.772	H16	C5	H17	107.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	Si	0.330
2	C	-0.250
3	C	-0.250
4	C	-0.250
5	C	-0.250
6	H	0.056
7	H	0.056
8	H	0.056
9	H	0.056
10	H	0.056
11	H	0.056
12	H	0.056
13	H	0.056
14	H	0.056
15	H	0.056
16	H	0.056
17	H	0.056

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	-41.690	0.000	0.000
y	0.000	-41.690	0.000
z	0.000	0.000	-41.690

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	10.201	0.000	0.000
y	0.000	10.201	0.000
z	0.000	0.000	10.201

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

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/cc-pVDZ

States and conformations

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