CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-449.146034
Energy at 298.15K	-449.157861
HF Energy	-449.146034
Nuclear repulsion energy	245.318736

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3048	2903	0.00
2	A₁	1325	1262	0.00
3	A₁	596	568	0.00
4	A₂	229	218	0.00
5	E	3134	2984	0.00
5	E	3134	2984	0.00
6	E	1479	1408	0.00
6	E	1479	1408	0.00
7	E	852	811	0.00
7	E	852	811	0.00
8	E	188	179	0.00
8	E	188	179	0.00
9	T₁	3134	2985	0.00
9	T₁	3134	2985	0.00
9	T₁	3134	2985	0.00
10	T₁	1475	1405	0.00
10	T₁	1475	1405	0.00
10	T₁	1475	1405	0.00
11	T₁	711	677	0.00
11	T₁	711	677	0.00
11	T₁	711	677	0.00
12	T₁	237	226	0.00
12	T₁	237	226	0.00
12	T₁	237	226	0.00
13	T₂	3136	2987	42.77
13	T₂	3136	2987	42.77
13	T₂	3136	2987	42.77
14	T₂	3046	2901	14.62
14	T₂	3046	2901	14.62
14	T₂	3046	2901	14.62
15	T₂	1493	1422	13.08
15	T₂	1493	1422	13.08
15	T₂	1493	1422	13.08
16	T₂	1316	1253	54.58
16	T₂	1316	1253	54.58
16	T₂	1316	1253	54.58
17	T₂	909	865	127.34
17	T₂	909	865	127.34
17	T₂	909	865	127.34
18	T₂	715	681	14.49
18	T₂	715	681	14.49
18	T₂	715	681	14.49
19	T₂	232	221	4.00
19	T₂	232	221	4.00
19	T₂	232	221	4.00

Unscaled Zero Point Vibrational Energy (zpe) 32858.6 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 31291.2 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 wB97X-D/6-31+G**

A	B	C
0.10273	0.10273	0.10273

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.086	1.086	1.086
C3	-1.086	-1.086	1.086
C4	-1.086	1.086	-1.086
C5	1.086	-1.086	-1.086
H6	1.733	0.483	1.733
H7	1.733	1.733	0.483
H8	0.483	1.733	1.733
H9	-1.733	-1.733	0.483
H10	-0.483	-1.733	1.733
H11	-1.733	-0.483	1.733
H12	-1.733	0.483	-1.733
H13	-1.733	1.733	-0.483
H14	-0.483	1.733	-1.733
H15	1.733	-1.733	-0.483
H16	0.483	-1.733	-1.733
H17	1.733	-0.483	-1.733

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8817	1.8817	1.8817	1.8817	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984	2.4984
C2	1.8817		3.0727	3.0727	3.0727	1.0956	1.0956	1.0956	4.0329	3.2914	3.2914	4.0329	3.2914	3.2914	3.2914	4.0329	3.2914
C3	1.8817	3.0727		3.0727	3.0727	3.2914	4.0329	3.2914	1.0956	1.0956	1.0956	3.2914	3.2914	4.0329	3.2914	3.2914	4.0329
C4	1.8817	3.0727	3.0727		3.0727	4.0329	3.2914	3.2914	3.2914	4.0329	3.2914	1.0956	1.0956	1.0956	4.0329	3.2914	3.2914
C5	1.8817	3.0727	3.0727	3.0727		3.2914	3.2914	4.0329	3.2914	3.2914	4.0329	3.2914	4.0329	3.2914	1.0956	1.0956	1.0956
H6	2.4984	1.0956	3.2914	4.0329	3.2914		1.7675	1.7675	4.3003	3.1349	3.5989	4.9024	4.3003	4.3003	3.1349	4.3003	3.5989
H7	2.4984	1.0956	4.0329	3.2914	3.2914	1.7675		1.7675	4.9024	4.3003	4.3003	4.3003	3.5989	3.1349	3.5989	4.3003	3.1349
H8	2.4984	1.0956	3.2914	3.2914	4.0329	1.7675	1.7675		4.3003	3.5989	3.1349	4.3003	3.1349	3.5989	4.3003	4.9024	4.3003
H9	2.4984	4.0329	1.0956	3.2914	3.2914	4.3003	4.9024	4.3003		1.7675	1.7675	3.1349	3.5989	4.3003	3.5989	3.1349	4.3003
H10	2.4984	3.2914	1.0956	4.0329	3.2914	3.1349	4.3003	3.5989	1.7675		1.7675	4.3003	4.3003	4.9024	3.1349	3.5989	4.3003
H11	2.4984	3.2914	1.0956	3.2914	4.0329	3.5989	4.3003	3.1349	1.7675	1.7675		3.5989	3.1349	4.3003	4.3003	4.3003	4.9024
H12	2.4984	4.0329	3.2914	1.0956	3.2914	4.9024	4.3003	4.3003	3.1349	4.3003	3.5989		1.7675	1.7675	4.3003	3.1349	3.5989
H13	2.4984	3.2914	3.2914	1.0956	4.0329	4.3003	3.5989	3.1349	3.5989	4.3003	3.1349	1.7675		1.7675	4.9024	4.3003	4.3003
H14	2.4984	3.2914	4.0329	1.0956	3.2914	4.3003	3.1349	3.5989	4.3003	4.9024	4.3003	1.7675	1.7675		4.3003	3.5989	3.1349
H15	2.4984	3.2914	3.2914	4.0329	1.0956	3.1349	3.5989	4.3003	3.5989	3.1349	4.3003	4.3003	4.9024	4.3003		1.7675	1.7675
H16	2.4984	4.0329	3.2914	3.2914	1.0956	4.3003	4.3003	4.9024	3.1349	3.5989	4.3003	3.1349	4.3003	3.5989	1.7675		1.7675
H17	2.4984	3.2914	4.0329	3.2914	1.0956	3.5989	3.1349	4.3003	4.3003	4.3003	4.9024	3.5989	4.3003	3.1349	1.7675	1.7675

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.350	Si1	C2	H7	111.350
Si1	C2	H8	111.350	Si1	C3	H9	111.350
Si1	C3	H10	111.350	Si1	C3	H11	111.350
Si1	C4	H12	111.350	Si1	C4	H13	111.350
Si1	C4	H14	111.350	Si1	C5	H15	111.350
Si1	C5	H16	111.350	Si1	C5	H17	111.350
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	107.529	H6	C2	H8	107.529
H7	C2	H8	107.529	H9	C3	H10	107.529
H9	C3	H11	107.529	H10	C3	H11	107.529
H12	C4	H13	107.529	H12	C4	H14	107.529
H13	C4	H14	107.529	H15	C5	H16	107.529
H15	C5	H17	107.529	H16	C5	H17	107.529

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	Si	0.868
2	C	-0.724
3	C	-0.724
4	C	-0.724
5	C	-0.724
6	H	0.169
7	H	0.169
8	H	0.169
9	H	0.169
10	H	0.169
11	H	0.169
12	H	0.169
13	H	0.169
14	H	0.169
15	H	0.169
16	H	0.169
17	H	0.169

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	-42.396	0.000	0.000
y	0.000	-42.396	0.000
z	0.000	0.000	-42.396

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	10.663	0.000	0.000
y	0.000	10.663	0.000
z	0.000	0.000	10.663

<r²> (average value of r²) Å²

<r²>	186.751
(<r²>)^1/2	13.666

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

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

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