CCCBDB calculation results Page

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

Energy calculated at TPSSh/cc-pVTZ

	hartrees
Energy at 0K	-449.295419
Energy at 298.15K	-449.306636
HF Energy	-449.295419
Nuclear repulsion energy	244.849928

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 TPSSh/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3017	2922	0.00
2	A₁	1302	1261	0.00
3	A₁	578	560	0.00
4	A₂	154	149	0.00
5	E	3085	2987	0.00
5	E	3085	2987	0.00
6	E	1471	1424	0.00
6	E	1471	1424	0.00
7	E	835	808	0.00
7	E	835	808	0.00
8	E	177	171	0.00
8	E	177	171	0.00
9	T₁	3086	2988	0.00
9	T₁	3086	2988	0.00
9	T₁	3086	2988	0.00
10	T₁	1468	1421	0.00
10	T₁	1468	1421	0.00
10	T₁	1468	1421	0.00
11	T₁	690	668	0.00
11	T₁	690	668	0.00
11	T₁	690	668	0.00
12	T₁	160	155	0.00
12	T₁	160	155	0.00
12	T₁	160	155	0.00
13	T₂	3089	2991	48.89
13	T₂	3089	2991	48.89
13	T₂	3089	2991	48.89
14	T₂	3015	2919	13.61
14	T₂	3015	2919	13.61
14	T₂	3015	2919	13.61
15	T₂	1484	1437	4.06
15	T₂	1484	1437	4.06
15	T₂	1484	1437	4.06
16	T₂	1294	1253	23.70
16	T₂	1294	1253	23.70
16	T₂	1294	1253	23.70
17	T₂	884	856	121.36
17	T₂	884	856	121.36
17	T₂	884	856	121.36
18	T₂	695	673	16.33
18	T₂	695	673	16.33
18	T₂	695	673	16.33
19	T₂	219	212	2.97
19	T₂	219	212	2.97
19	T₂	219	212	2.97

Unscaled Zero Point Vibrational Energy (zpe) 32215.6 cm^-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 31194.4 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 TPSSh/cc-pVTZ

A	B	C
0.10220	0.10220	0.10220

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

Geometric Data calculated at TPSSh/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	1.735	0.489	1.735
H7	1.735	1.735	0.489
H8	0.489	1.735	1.735
H9	-1.735	-1.735	0.489
H10	-0.489	-1.735	1.735
H11	-1.735	-0.489	1.735
H12	-1.735	0.489	-1.735
H13	-1.735	1.735	-0.489
H14	-0.489	1.735	-1.735
H15	1.735	-1.735	-0.489
H16	0.489	-1.735	-1.735
H17	1.735	-0.489	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8846	1.8846	1.8846	1.8846	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023	2.5023
C2	1.8846		3.0776	3.0776	3.0776	1.0938	1.0938	1.0938	4.0375	3.2982	3.2982	4.0375	3.2982	3.2982	3.2982	4.0375	3.2982
C3	1.8846	3.0776		3.0776	3.0776	3.2982	4.0375	3.2982	1.0938	1.0938	1.0938	3.2982	3.2982	4.0375	3.2982	3.2982	4.0375
C4	1.8846	3.0776	3.0776		3.0776	4.0375	3.2982	3.2982	3.2982	4.0375	3.2982	1.0938	1.0938	1.0938	4.0375	3.2982	3.2982
C5	1.8846	3.0776	3.0776	3.0776		3.2982	3.2982	4.0375	3.2982	3.2982	4.0375	3.2982	4.0375	3.2982	1.0938	1.0938	1.0938
H6	2.5023	1.0938	3.2982	4.0375	3.2982		1.7622	1.7622	4.3065	3.1459	3.6058	4.9081	4.3065	4.3065	3.1459	4.3065	3.6058
H7	2.5023	1.0938	4.0375	3.2982	3.2982	1.7622		1.7622	4.9081	4.3065	4.3065	4.3065	3.6058	3.1459	3.6058	4.3065	3.1459
H8	2.5023	1.0938	3.2982	3.2982	4.0375	1.7622	1.7622		4.3065	3.6058	3.1459	4.3065	3.1459	3.6058	4.3065	4.9081	4.3065
H9	2.5023	4.0375	1.0938	3.2982	3.2982	4.3065	4.9081	4.3065		1.7622	1.7622	3.1459	3.6058	4.3065	3.6058	3.1459	4.3065
H10	2.5023	3.2982	1.0938	4.0375	3.2982	3.1459	4.3065	3.6058	1.7622		1.7622	4.3065	4.3065	4.9081	3.1459	3.6058	4.3065
H11	2.5023	3.2982	1.0938	3.2982	4.0375	3.6058	4.3065	3.1459	1.7622	1.7622		3.6058	3.1459	4.3065	4.3065	4.3065	4.9081
H12	2.5023	4.0375	3.2982	1.0938	3.2982	4.9081	4.3065	4.3065	3.1459	4.3065	3.6058		1.7622	1.7622	4.3065	3.1459	3.6058
H13	2.5023	3.2982	3.2982	1.0938	4.0375	4.3065	3.6058	3.1459	3.6058	4.3065	3.1459	1.7622		1.7622	4.9081	4.3065	4.3065
H14	2.5023	3.2982	4.0375	1.0938	3.2982	4.3065	3.1459	3.6058	4.3065	4.9081	4.3065	1.7622	1.7622		4.3065	3.6058	3.1459
H15	2.5023	3.2982	3.2982	4.0375	1.0938	3.1459	3.6058	4.3065	3.6058	3.1459	4.3065	4.3065	4.9081	4.3065		1.7622	1.7622
H16	2.5023	4.0375	3.2982	3.2982	1.0938	4.3065	4.3065	4.9081	3.1459	3.6058	4.3065	3.1459	4.3065	3.6058	1.7622		1.7622
H17	2.5023	3.2982	4.0375	3.2982	1.0938	3.6058	3.1459	4.3065	4.3065	4.3065	4.9081	3.6058	4.3065	3.1459	1.7622	1.7622

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.538	Si1	C2	H7	111.538
Si1	C2	H8	111.538	Si1	C3	H9	111.538
Si1	C3	H10	111.538	Si1	C3	H11	111.538
Si1	C4	H12	111.538	Si1	C4	H13	111.538
Si1	C4	H14	111.538	Si1	C5	H15	111.538
Si1	C5	H16	111.538	Si1	C5	H17	111.538
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	107.328	H6	C2	H8	107.328
H7	C2	H8	107.328	H9	C3	H10	107.328
H9	C3	H11	107.328	H10	C3	H11	107.328
H12	C4	H13	107.328	H12	C4	H14	107.328
H13	C4	H14	107.328	H15	C5	H16	107.328
H15	C5	H17	107.328	H16	C5	H17	107.328

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.432
2	C	-0.321
3	C	-0.321
4	C	-0.321
5	C	-0.321
6	H	0.071
7	H	0.071
8	H	0.071
9	H	0.071
10	H	0.071
11	H	0.071
12	H	0.071
13	H	0.071
14	H	0.071
15	H	0.071
16	H	0.071
17	H	0.071

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.100	0.000	0.000
y	0.000	11.100	0.000
z	0.000	0.000	11.100

<r²> (average value of r²) Å²

<r²>	187.482
(<r²>)^1/2	13.692

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

using model chemistry: TPSSh/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: TPSSh/cc-pVTZ

States and conformations

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