CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-448.960602
Energy at 298.15K	-448.971814
HF Energy	-448.960602
Nuclear repulsion energy	245.667923

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 HSEh1PBE/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3041	2923	0.00
2	A₁	1280	1231	0.00
3	A₁	588	565	0.00
4	A₂	153	147	0.00
5	E	3121	2999	0.00
5	E	3121	2999	0.00
6	E	1451	1394	0.00
6	E	1451	1394	0.00
7	E	828	795	0.00
7	E	828	795	0.00
8	E	178	171	0.00
8	E	178	171	0.00
9	T₁	3121	3000	0.00
9	T₁	3121	3000	0.00
9	T₁	3121	3000	0.00
10	T₁	1447	1391	0.00
10	T₁	1447	1391	0.00
10	T₁	1447	1391	0.00
11	T₁	685	658	0.00
11	T₁	685	658	0.00
11	T₁	685	658	0.00
12	T₁	159	153	0.00
12	T₁	159	153	0.00
12	T₁	159	153	0.00
13	T₂	3124	3002	33.17
13	T₂	3124	3002	33.17
13	T₂	3124	3002	33.17
14	T₂	3039	2921	8.64
14	T₂	3039	2921	8.64
14	T₂	3039	2921	8.64
15	T₂	1464	1407	6.33
15	T₂	1464	1407	6.33
15	T₂	1464	1407	6.33
16	T₂	1274	1224	36.90
16	T₂	1274	1224	36.90
16	T₂	1274	1224	36.90
17	T₂	880	846	126.69
17	T₂	880	846	126.69
17	T₂	880	846	126.69
18	T₂	703	675	12.40
18	T₂	703	675	12.40
18	T₂	703	675	12.40
19	T₂	220	211	2.80
19	T₂	220	211	2.80
19	T₂	220	211	2.80

Unscaled Zero Point Vibrational Energy (zpe) 32281.4 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 31025.7 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 HSEh1PBE/cc-pVTZ

A	B	C
0.10295	0.10295	0.10295

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.088	1.088	1.088
C3	-1.088	-1.088	1.088
C4	-1.088	1.088	-1.088
C5	1.088	-1.088	-1.088
H6	1.731	0.483	1.731
H7	1.731	1.731	0.483
H8	0.483	1.731	1.731
H9	-1.731	-1.731	0.483
H10	-0.483	-1.731	1.731
H11	-1.731	-0.483	1.731
H12	-1.731	0.483	-1.731
H13	-1.731	1.731	-0.483
H14	-0.483	1.731	-1.731
H15	1.731	-1.731	-0.483
H16	0.483	-1.731	-1.731
H17	1.731	-0.483	-1.731

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8838	1.8838	1.8838	1.8838	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950	2.4950
C2	1.8838		3.0762	3.0762	3.0762	1.0923	1.0923	1.0923	4.0315	3.2900	3.2900	4.0315	3.2900	3.2900	3.2900	4.0315	3.2900
C3	1.8838	3.0762		3.0762	3.0762	3.2900	4.0315	3.2900	1.0923	1.0923	1.0923	3.2900	3.2900	4.0315	3.2900	3.2900	4.0315
C4	1.8838	3.0762	3.0762		3.0762	4.0315	3.2900	3.2900	3.2900	4.0315	3.2900	1.0923	1.0923	1.0923	4.0315	3.2900	3.2900
C5	1.8838	3.0762	3.0762	3.0762		3.2900	3.2900	4.0315	3.2900	3.2900	4.0315	3.2900	4.0315	3.2900	1.0923	1.0923	1.0923
H6	2.4950	1.0923	3.2900	4.0315	3.2900		1.7648	1.7648	4.2944	3.1308	3.5940	4.8957	4.2944	4.2944	3.1308	4.2944	3.5940
H7	2.4950	1.0923	4.0315	3.2900	3.2900	1.7648		1.7648	4.8957	4.2944	4.2944	4.2944	3.5940	3.1308	3.5940	4.2944	3.1308
H8	2.4950	1.0923	3.2900	3.2900	4.0315	1.7648	1.7648		4.2944	3.5940	3.1308	4.2944	3.1308	3.5940	4.2944	4.8957	4.2944
H9	2.4950	4.0315	1.0923	3.2900	3.2900	4.2944	4.8957	4.2944		1.7648	1.7648	3.1308	3.5940	4.2944	3.5940	3.1308	4.2944
H10	2.4950	3.2900	1.0923	4.0315	3.2900	3.1308	4.2944	3.5940	1.7648		1.7648	4.2944	4.2944	4.8957	3.1308	3.5940	4.2944
H11	2.4950	3.2900	1.0923	3.2900	4.0315	3.5940	4.2944	3.1308	1.7648	1.7648		3.5940	3.1308	4.2944	4.2944	4.2944	4.8957
H12	2.4950	4.0315	3.2900	1.0923	3.2900	4.8957	4.2944	4.2944	3.1308	4.2944	3.5940		1.7648	1.7648	4.2944	3.1308	3.5940
H13	2.4950	3.2900	3.2900	1.0923	4.0315	4.2944	3.5940	3.1308	3.5940	4.2944	3.1308	1.7648		1.7648	4.8957	4.2944	4.2944
H14	2.4950	3.2900	4.0315	1.0923	3.2900	4.2944	3.1308	3.5940	4.2944	4.8957	4.2944	1.7648	1.7648		4.2944	3.5940	3.1308
H15	2.4950	3.2900	3.2900	4.0315	1.0923	3.1308	3.5940	4.2944	3.5940	3.1308	4.2944	4.2944	4.8957	4.2944		1.7648	1.7648
H16	2.4950	4.0315	3.2900	3.2900	1.0923	4.2944	4.2944	4.8957	3.1308	3.5940	4.2944	3.1308	4.2944	3.5940	1.7648		1.7648
H17	2.4950	3.2900	4.0315	3.2900	1.0923	3.5940	3.1308	4.2944	4.2944	4.2944	4.8957	3.5940	4.2944	3.1308	1.7648	1.7648

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.127	Si1	C2	H7	111.127
Si1	C2	H8	111.127	Si1	C3	H9	111.127
Si1	C3	H10	111.127	Si1	C3	H11	111.127
Si1	C4	H12	111.127	Si1	C4	H13	111.127
Si1	C4	H14	111.127	Si1	C5	H15	111.127
Si1	C5	H16	111.127	Si1	C5	H17	111.127
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	107.766	H6	C2	H8	107.766
H7	C2	H8	107.766	H9	C3	H10	107.766
H9	C3	H11	107.766	H10	C3	H11	107.766
H12	C4	H13	107.766	H12	C4	H14	107.766
H13	C4	H14	107.766	H15	C5	H16	107.766
H15	C5	H17	107.766	H16	C5	H17	107.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	Si	0.364
2	C	-0.386
3	C	-0.386
4	C	-0.386
5	C	-0.386
6	H	0.098
7	H	0.098
8	H	0.098
9	H	0.098
10	H	0.098
11	H	0.098
12	H	0.098
13	H	0.098
14	H	0.098
15	H	0.098
16	H	0.098
17	H	0.098

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	-42.206	0.000	0.000
y	0.000	-42.206	0.000
z	0.000	0.000	-42.206

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	10.997	0.000	0.000
y	0.000	10.997	0.000
z	0.000	0.000	10.997

<r²> (average value of r²) Å²

<r²>	186.228
(<r²>)^1/2	13.647

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

using model chemistry: HSEh1PBE/cc-pVTZ

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: HSEh1PBE/cc-pVTZ

States and conformations

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