CCCBDB calculation results Page

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

Energy calculated at HF/cc-pVDZ

	hartrees
Energy at 0K	-447.436747
Energy at 298.15K	-447.448396
Nuclear repulsion energy	244.299431

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2871	0.00
2	A₁	1398	1269	0.00
3	A₁	601	546	0.00
4	A₂	151	138	0.00
5	E	3237	2939	0.00
5	E	3237	2939	0.00
6	E	1552	1409	0.00
6	E	1552	1409	0.00
7	E	886	804	0.00
7	E	886	804	0.00
8	E	193	175	0.00
8	E	193	175	0.00
9	T₁	3237	2939	0.00
9	T₁	3237	2939	0.00
9	T₁	3237	2939	0.00
10	T₁	1549	1407	0.00
10	T₁	1549	1407	0.00
10	T₁	1549	1407	0.00
11	T₁	730	663	0.00
11	T₁	730	663	0.00
11	T₁	730	663	0.00
12	T₁	178	161	0.00
12	T₁	178	161	0.00
12	T₁	178	161	0.00
13	T₂	3240	2942	59.03
13	T₂	3240	2942	59.03
13	T₂	3240	2942	59.03
14	T₂	3158	2868	19.94
14	T₂	3158	2868	19.94
14	T₂	3158	2868	19.94
15	T₂	1567	1423	5.17
15	T₂	1567	1423	5.17
15	T₂	1567	1423	5.17
16	T₂	1387	1260	30.99
16	T₂	1387	1260	30.99
16	T₂	1387	1260	30.99
17	T₂	938	851	135.68
17	T₂	938	851	135.68
17	T₂	938	851	135.68
18	T₂	719	653	20.22
18	T₂	719	653	20.22
18	T₂	719	653	20.22
19	T₂	245	223	4.25
19	T₂	245	223	4.25
19	T₂	245	223	4.25

Unscaled Zero Point Vibrational Energy (zpe) 33946.0 cm^-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 30823.0 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/cc-pVDZ

A	B	C
0.10167	0.10167	0.10167

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

Geometric Data calculated at HF/cc-pVDZ

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.095	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	1.740	0.490	1.740
H7	1.740	1.740	0.490
H8	0.490	1.740	1.740
H9	-1.740	-1.740	0.490
H10	-0.490	-1.740	1.740
H11	-1.740	-0.490	1.740
H12	-1.740	0.490	-1.740
H13	-1.740	1.740	-0.490
H14	-0.490	1.740	-1.740
H15	1.740	-1.740	-0.490
H16	0.490	-1.740	-1.740
H17	1.740	-0.490	-1.740

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8963	1.8963	1.8963	1.8963	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085	2.5085
C2	1.8963		3.0966	3.0966	3.0966	1.0943	1.0943	1.0943	4.0539	3.3108	3.3108	4.0539	3.3108	3.3108	3.3108	4.0539	3.3108
C3	1.8963	3.0966		3.0966	3.0966	3.3108	4.0539	3.3108	1.0943	1.0943	1.0943	3.3108	3.3108	4.0539	3.3108	3.3108	4.0539
C4	1.8963	3.0966	3.0966		3.0966	4.0539	3.3108	3.3108	3.3108	4.0539	3.3108	1.0943	1.0943	1.0943	4.0539	3.3108	3.3108
C5	1.8963	3.0966	3.0966	3.0966		3.3108	3.3108	4.0539	3.3108	3.3108	4.0539	3.3108	4.0539	3.3108	1.0943	1.0943	1.0943
H6	2.5085	1.0943	3.3108	4.0539	3.3108		1.7674	1.7674	4.3172	3.1530	3.6146	4.9204	4.3172	4.3172	3.1530	4.3172	3.6146
H7	2.5085	1.0943	4.0539	3.3108	3.3108	1.7674		1.7674	4.9204	4.3172	4.3172	4.3172	3.6146	3.1530	3.6146	4.3172	3.1530
H8	2.5085	1.0943	3.3108	3.3108	4.0539	1.7674	1.7674		4.3172	3.6146	3.1530	4.3172	3.1530	3.6146	4.3172	4.9204	4.3172
H9	2.5085	4.0539	1.0943	3.3108	3.3108	4.3172	4.9204	4.3172		1.7674	1.7674	3.1530	3.6146	4.3172	3.6146	3.1530	4.3172
H10	2.5085	3.3108	1.0943	4.0539	3.3108	3.1530	4.3172	3.6146	1.7674		1.7674	4.3172	4.3172	4.9204	3.1530	3.6146	4.3172
H11	2.5085	3.3108	1.0943	3.3108	4.0539	3.6146	4.3172	3.1530	1.7674	1.7674		3.6146	3.1530	4.3172	4.3172	4.3172	4.9204
H12	2.5085	4.0539	3.3108	1.0943	3.3108	4.9204	4.3172	4.3172	3.1530	4.3172	3.6146		1.7674	1.7674	4.3172	3.1530	3.6146
H13	2.5085	3.3108	3.3108	1.0943	4.0539	4.3172	3.6146	3.1530	3.6146	4.3172	3.1530	1.7674		1.7674	4.9204	4.3172	4.3172
H14	2.5085	3.3108	4.0539	1.0943	3.3108	4.3172	3.1530	3.6146	4.3172	4.9204	4.3172	1.7674	1.7674		4.3172	3.6146	3.1530
H15	2.5085	3.3108	3.3108	4.0539	1.0943	3.1530	3.6146	4.3172	3.6146	3.1530	4.3172	4.3172	4.9204	4.3172		1.7674	1.7674
H16	2.5085	4.0539	3.3108	3.3108	1.0943	4.3172	4.3172	4.9204	3.1530	3.6146	4.3172	3.1530	4.3172	3.6146	1.7674		1.7674
H17	2.5085	3.3108	4.0539	3.3108	1.0943	3.6146	3.1530	4.3172	4.3172	4.3172	4.9204	3.6146	4.3172	3.1530	1.7674	1.7674

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.177	Si1	C2	H7	111.177
Si1	C2	H8	111.177	Si1	C3	H9	111.177
Si1	C3	H10	111.177	Si1	C3	H11	111.177
Si1	C4	H12	111.177	Si1	C4	H13	111.177
Si1	C4	H14	111.177	Si1	C5	H15	111.177
Si1	C5	H16	111.177	Si1	C5	H17	111.177
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	107.712	H6	C2	H8	107.712
H7	C2	H8	107.712	H9	C3	H10	107.712
H9	C3	H11	107.712	H10	C3	H11	107.712
H12	C4	H13	107.712	H12	C4	H14	107.712
H13	C4	H14	107.712	H15	C5	H16	107.712
H15	C5	H17	107.712	H16	C5	H17	107.712

Electronic energy levels

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

Number	Element	Mulliken
1	Si	0.704
2	C	-0.307
3	C	-0.307
4	C	-0.307
5	C	-0.307
6	H	0.044
7	H	0.044
8	H	0.044
9	H	0.044
10	H	0.044
11	H	0.044
12	H	0.044
13	H	0.044
14	H	0.044
15	H	0.044
16	H	0.044
17	H	0.044

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	-42.931	0.000	0.000
y	0.000	-42.931	0.000
z	0.000	0.000	-42.931

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	9.631	0.000	0.000
y	0.000	9.631	0.000
z	0.000	0.000	9.631

<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: HF/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: HF/cc-pVDZ

States and conformations

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