CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G*

	hartrees
Energy at 0K	-448.840888
Energy at 298.15K	-448.852066
HF Energy	-448.840888
Nuclear repulsion energy	244.904787

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 PBE1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	2914	0.00
2	A₁	1327	1261	0.00
3	A₁	586	557	0.00
4	A₂	152	145	0.00
5	E	3150	2994	0.00
5	E	3150	2994	0.00
6	E	1487	1413	0.00
6	E	1487	1413	0.00
7	E	847	805	0.00
7	E	847	805	0.00
8	E	177	168	0.00
8	E	177	168	0.00
9	T₁	3151	2994	0.00
9	T₁	3151	2994	0.00
9	T₁	3151	2994	0.00
10	T₁	1484	1410	0.00
10	T₁	1484	1410	0.00
10	T₁	1484	1410	0.00
11	T₁	697	663	0.00
11	T₁	697	663	0.00
11	T₁	697	663	0.00
12	T₁	157	150	0.00
12	T₁	157	150	0.00
12	T₁	157	150	0.00
13	T₂	3153	2996	34.44
13	T₂	3153	2996	34.44
13	T₂	3153	2996	34.44
14	T₂	3064	2912	7.15
14	T₂	3064	2912	7.15
14	T₂	3064	2912	7.15
15	T₂	1502	1427	7.64
15	T₂	1502	1427	7.64
15	T₂	1502	1427	7.64
16	T₂	1318	1253	43.40
16	T₂	1318	1253	43.40
16	T₂	1318	1253	43.40
17	T₂	907	862	147.30
17	T₂	907	862	147.30
17	T₂	907	862	147.30
18	T₂	706	671	8.83
18	T₂	706	671	8.83
18	T₂	706	671	8.83
19	T₂	217	207	1.85
19	T₂	217	207	1.85
19	T₂	217	207	1.85

Unscaled Zero Point Vibrational Energy (zpe) 32760.2 cm^-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 31132.1 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 PBE1PBE/6-31G*

A	B	C
0.10233	0.10233	0.10233

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

Geometric Data calculated at PBE1PBE/6-31G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.090	1.090	1.090
C3	-1.090	-1.090	1.090
C4	-1.090	1.090	-1.090
C5	1.090	-1.090	-1.090
H6	1.737	0.486	1.737
H7	1.737	1.737	0.486
H8	0.486	1.737	1.737
H9	-1.737	-1.737	0.486
H10	-0.486	-1.737	1.737
H11	-1.737	-0.486	1.737
H12	-1.737	0.486	-1.737
H13	-1.737	1.737	-0.486
H14	-0.486	1.737	-1.737
H15	1.737	-1.737	-0.486
H16	0.486	-1.737	-1.737
H17	1.737	-0.486	-1.737

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8888	1.8888	1.8888	1.8888	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046	2.5046
C2	1.8888		3.0844	3.0844	3.0844	1.0963	1.0963	1.0963	4.0445	3.3017	3.3017	4.0445	3.3017	3.3017	3.3017	4.0445	3.3017
C3	1.8888	3.0844		3.0844	3.0844	3.3017	4.0445	3.3017	1.0963	1.0963	1.0963	3.3017	3.3017	4.0445	3.3017	3.3017	4.0445
C4	1.8888	3.0844	3.0844		3.0844	4.0445	3.3017	3.3017	3.3017	4.0445	3.3017	1.0963	1.0963	1.0963	4.0445	3.3017	3.3017
C5	1.8888	3.0844	3.0844	3.0844		3.3017	3.3017	4.0445	3.3017	3.3017	4.0445	3.3017	4.0445	3.3017	1.0963	1.0963	1.0963
H6	2.5046	1.0963	3.3017	4.0445	3.3017		1.7693	1.7693	4.3107	3.1446	3.6081	4.9139	4.3107	4.3107	3.1446	4.3107	3.6081
H7	2.5046	1.0963	4.0445	3.3017	3.3017	1.7693		1.7693	4.9139	4.3107	4.3107	4.3107	3.6081	3.1446	3.6081	4.3107	3.1446
H8	2.5046	1.0963	3.3017	3.3017	4.0445	1.7693	1.7693		4.3107	3.6081	3.1446	4.3107	3.1446	3.6081	4.3107	4.9139	4.3107
H9	2.5046	4.0445	1.0963	3.3017	3.3017	4.3107	4.9139	4.3107		1.7693	1.7693	3.1446	3.6081	4.3107	3.6081	3.1446	4.3107
H10	2.5046	3.3017	1.0963	4.0445	3.3017	3.1446	4.3107	3.6081	1.7693		1.7693	4.3107	4.3107	4.9139	3.1446	3.6081	4.3107
H11	2.5046	3.3017	1.0963	3.3017	4.0445	3.6081	4.3107	3.1446	1.7693	1.7693		3.6081	3.1446	4.3107	4.3107	4.3107	4.9139
H12	2.5046	4.0445	3.3017	1.0963	3.3017	4.9139	4.3107	4.3107	3.1446	4.3107	3.6081		1.7693	1.7693	4.3107	3.1446	3.6081
H13	2.5046	3.3017	3.3017	1.0963	4.0445	4.3107	3.6081	3.1446	3.6081	4.3107	3.1446	1.7693		1.7693	4.9139	4.3107	4.3107
H14	2.5046	3.3017	4.0445	1.0963	3.3017	4.3107	3.1446	3.6081	4.3107	4.9139	4.3107	1.7693	1.7693		4.3107	3.6081	3.1446
H15	2.5046	3.3017	3.3017	4.0445	1.0963	3.1446	3.6081	4.3107	3.6081	3.1446	4.3107	4.3107	4.9139	4.3107		1.7693	1.7693
H16	2.5046	4.0445	3.3017	3.3017	1.0963	4.3107	4.3107	4.9139	3.1446	3.6081	4.3107	3.1446	4.3107	3.6081	1.7693		1.7693
H17	2.5046	3.3017	4.0445	3.3017	1.0963	3.6081	3.1446	4.3107	4.3107	4.3107	4.9139	3.6081	4.3107	3.1446	1.7693	1.7693

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.287	Si1	C2	H7	111.287
Si1	C2	H8	111.287	Si1	C3	H9	111.287
Si1	C3	H10	111.287	Si1	C3	H11	111.287
Si1	C4	H12	111.287	Si1	C4	H13	111.287
Si1	C4	H14	111.287	Si1	C5	H15	111.287
Si1	C5	H16	111.287	Si1	C5	H17	111.287
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	107.596	H6	C2	H8	107.596
H7	C2	H8	107.596	H9	C3	H10	107.596
H9	C3	H11	107.596	H10	C3	H11	107.596
H12	C4	H13	107.596	H12	C4	H14	107.596
H13	C4	H14	107.596	H15	C5	H16	107.596
H15	C5	H17	107.596	H16	C5	H17	107.596

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	Si	0.787
2	C	-0.753
3	C	-0.753
4	C	-0.753
5	C	-0.753
6	H	0.185
7	H	0.185
8	H	0.185
9	H	0.185
10	H	0.185
11	H	0.185
12	H	0.185
13	H	0.185
14	H	0.185
15	H	0.185
16	H	0.185
17	H	0.185

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	-41.259	0.000	0.000
y	0.000	-41.259	0.000
z	0.000	0.000	-41.259

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	9.362	0.000	0.000
y	0.000	9.362	0.000
z	0.000	0.000	9.362

<r²> (average value of r²) Å²

<r²>	186.666
(<r²>)^1/2	13.663

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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