CCCBDB calculation results Page

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

Energy calculated at HF/TZVP

	hartrees
Energy at 0K	-447.489437
Energy at 298.15K	-447.501078
HF Energy	-447.489437
Nuclear repulsion energy	244.690709

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 HF/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	2864	0.00
2	A₁	1420	1291	0.00
3	A₁	604	549	0.00
4	A₂	140	127	0.00
5	E	3216	2922	0.00
5	E	3216	2922	0.00
6	E	1576	1432	0.00
6	E	1576	1432	0.00
7	E	894	813	0.00
7	E	894	813	0.00
8	E	194	176	0.00
8	E	194	176	0.00
9	T₁	3216	2922	0.00
9	T₁	3216	2922	0.00
9	T₁	3216	2922	0.00
10	T₁	1572	1429	0.00
10	T₁	1572	1429	0.00
10	T₁	1572	1429	0.00
11	T₁	739	671	0.00
11	T₁	739	671	0.00
11	T₁	739	671	0.00
12	T₁	170	154	0.00
12	T₁	170	154	0.00
12	T₁	170	154	0.00
13	T₂	3220	2925	71.23
13	T₂	3220	2925	71.23
13	T₂	3220	2925	71.23
14	T₂	3150	2862	16.19
14	T₂	3150	2862	16.19
14	T₂	3150	2862	16.19
15	T₂	1590	1444	8.01
15	T₂	1590	1444	8.01
15	T₂	1590	1444	8.01
16	T₂	1409	1281	37.83
16	T₂	1409	1281	37.83
16	T₂	1409	1281	37.83
17	T₂	950	863	125.99
17	T₂	950	863	125.99
17	T₂	950	863	125.99
18	T₂	722	656	22.05
18	T₂	722	656	22.05
18	T₂	722	656	22.05
19	T₂	247	224	5.77
19	T₂	247	224	5.77
19	T₂	247	224	5.77

Unscaled Zero Point Vibrational Energy (zpe) 34012.1 cm^-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 30903.4 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 HF/TZVP

A	B	C
0.10179	0.10179	0.10179

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

Geometric Data calculated at HF/TZVP

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	1.735	0.495	1.735
H7	1.735	1.735	0.495
H8	0.495	1.735	1.735
H9	-1.735	-1.735	0.495
H10	-0.495	-1.735	1.735
H11	-1.735	-0.495	1.735
H12	-1.735	0.495	-1.735
H13	-1.735	1.735	-0.495
H14	-0.495	1.735	-1.735
H15	1.735	-1.735	-0.495
H16	0.495	-1.735	-1.735
H17	1.735	-0.495	-1.735

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8965	1.8965	1.8965	1.8965	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031	2.5031
C2	1.8965		3.0969	3.0969	3.0969	1.0863	1.0863	1.0863	4.0470	3.3084	3.3084	4.0470	3.3084	3.3084	3.3084	4.0470	3.3084
C3	1.8965	3.0969		3.0969	3.0969	3.3084	4.0470	3.3084	1.0863	1.0863	1.0863	3.3084	3.3084	4.0470	3.3084	3.3084	4.0470
C4	1.8965	3.0969	3.0969		3.0969	4.0470	3.3084	3.3084	3.3084	4.0470	3.3084	1.0863	1.0863	1.0863	4.0470	3.3084	3.3084
C5	1.8965	3.0969	3.0969	3.0969		3.3084	3.3084	4.0470	3.3084	3.3084	4.0470	3.3084	4.0470	3.3084	1.0863	1.0863	1.0863
H6	2.5031	1.0863	3.3084	4.0470	3.3084		1.7543	1.7543	4.3072	3.1533	3.6084	4.9076	4.3072	4.3072	3.1533	4.3072	3.6084
H7	2.5031	1.0863	4.0470	3.3084	3.3084	1.7543		1.7543	4.9076	4.3072	4.3072	4.3072	3.6084	3.1533	3.6084	4.3072	3.1533
H8	2.5031	1.0863	3.3084	3.3084	4.0470	1.7543	1.7543		4.3072	3.6084	3.1533	4.3072	3.1533	3.6084	4.3072	4.9076	4.3072
H9	2.5031	4.0470	1.0863	3.3084	3.3084	4.3072	4.9076	4.3072		1.7543	1.7543	3.1533	3.6084	4.3072	3.6084	3.1533	4.3072
H10	2.5031	3.3084	1.0863	4.0470	3.3084	3.1533	4.3072	3.6084	1.7543		1.7543	4.3072	4.3072	4.9076	3.1533	3.6084	4.3072
H11	2.5031	3.3084	1.0863	3.3084	4.0470	3.6084	4.3072	3.1533	1.7543	1.7543		3.6084	3.1533	4.3072	4.3072	4.3072	4.9076
H12	2.5031	4.0470	3.3084	1.0863	3.3084	4.9076	4.3072	4.3072	3.1533	4.3072	3.6084		1.7543	1.7543	4.3072	3.1533	3.6084
H13	2.5031	3.3084	3.3084	1.0863	4.0470	4.3072	3.6084	3.1533	3.6084	4.3072	3.1533	1.7543		1.7543	4.9076	4.3072	4.3072
H14	2.5031	3.3084	4.0470	1.0863	3.3084	4.3072	3.1533	3.6084	4.3072	4.9076	4.3072	1.7543	1.7543		4.3072	3.6084	3.1533
H15	2.5031	3.3084	3.3084	4.0470	1.0863	3.1533	3.6084	4.3072	3.6084	3.1533	4.3072	4.3072	4.9076	4.3072		1.7543	1.7543
H16	2.5031	4.0470	3.3084	3.3084	1.0863	4.3072	4.3072	4.9076	3.1533	3.6084	4.3072	3.1533	4.3072	3.6084	1.7543		1.7543
H17	2.5031	3.3084	4.0470	3.3084	1.0863	3.6084	3.1533	4.3072	4.3072	4.3072	4.9076	3.6084	4.3072	3.1533	1.7543	1.7543

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.187	Si1	C2	H7	111.187
Si1	C2	H8	111.187	Si1	C3	H9	111.187
Si1	C3	H10	111.187	Si1	C3	H11	111.187
Si1	C4	H12	111.187	Si1	C4	H13	111.187
Si1	C4	H14	111.187	Si1	C5	H15	111.187
Si1	C5	H16	111.187	Si1	C5	H17	111.187
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	107.702	H6	C2	H8	107.702
H7	C2	H8	107.702	H9	C3	H10	107.702
H9	C3	H11	107.702	H10	C3	H11	107.702
H12	C4	H13	107.702	H12	C4	H14	107.702
H13	C4	H14	107.702	H15	C5	H16	107.702
H15	C5	H17	107.702	H16	C5	H17	107.702

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)

Number	Element	Mulliken
1	Si	0.667
2	C	-0.444
3	C	-0.444
4	C	-0.444
5	C	-0.444
6	H	0.092
7	H	0.092
8	H	0.092
9	H	0.092
10	H	0.092
11	H	0.092
12	H	0.092
13	H	0.092
14	H	0.092
15	H	0.092
16	H	0.092
17	H	0.092

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	-43.125	0.000	0.000
y	0.000	-43.125	0.000
z	0.000	0.000	-43.125

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	10.132	0.000	0.000
y	0.000	10.132	0.000
z	0.000	0.000	10.132

<r²> (average value of r²) Å²

<r²>	188.442
(<r²>)^1/2	13.727

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

using model chemistry: HF/TZVP

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: HF/TZVP

States and conformations

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