CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G(2df,p)

	hartrees
Energy at 0K	-448.792380
Energy at 298.15K	-448.803310
Nuclear repulsion energy	244.167010

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 PBEPBE/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	2976	2945	0.00
2	A₁	1237	1224	0.00
3	A₁	567	561	0.00
4	A₂	154	153	0.00
5	E	3059	3027	0.00
5	E	3059	3027	0.00
6	E	1408	1393	0.00
6	E	1408	1393	0.00
7	E	803	795	0.00
7	E	803	795	0.00
8	E	170	169	0.00
8	E	170	169	0.00
9	T₁	3060	3028	0.00
9	T₁	3060	3028	0.00
9	T₁	3060	3028	0.00
10	T₁	1406	1392	0.00
10	T₁	1406	1392	0.00
10	T₁	1406	1392	0.00
11	T₁	663	656	0.00
11	T₁	663	656	0.00
11	T₁	663	656	0.00
12	T₁	152	150	0.00
12	T₁	152	150	0.00
12	T₁	152	150	0.00
13	T₂	3062	3031	30.64
13	T₂	3062	3031	30.64
13	T₂	3062	3031	30.64
14	T₂	2973	2943	6.93
14	T₂	2973	2943	6.93
14	T₂	2973	2943	6.93
15	T₂	1423	1408	2.75
15	T₂	1423	1408	2.75
15	T₂	1423	1408	2.75
16	T₂	1230	1217	21.21
16	T₂	1230	1217	21.21
16	T₂	1230	1217	21.21
17	T₂	854	845	131.50
17	T₂	854	845	131.50
17	T₂	854	845	131.50
18	T₂	681	674	8.53
18	T₂	681	674	8.53
18	T₂	681	674	8.53
19	T₂	208	206	1.11
19	T₂	208	206	1.11
19	T₂	208	206	1.11

Unscaled Zero Point Vibrational Energy (zpe) 31473.2 cm^-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 31149.0 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 PBEPBE/6-31G(2df,p)

A	B	C
0.10181	0.10181	0.10181

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

Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.093	1.093	1.093
C3	-1.093	-1.093	1.093
C4	-1.093	1.093	-1.093
C5	1.093	-1.093	-1.093
H6	1.743	0.485	1.743
H7	1.743	1.743	0.485
H8	0.485	1.743	1.743
H9	-1.743	-1.743	0.485
H10	-0.485	-1.743	1.743
H11	-1.743	-0.485	1.743
H12	-1.743	0.485	-1.743
H13	-1.743	1.743	-0.485
H14	-0.485	1.743	-1.743
H15	1.743	-1.743	-0.485
H16	0.485	-1.743	-1.743
H17	1.743	-0.485	-1.743

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8931	1.8931	1.8931	1.8931	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126	2.5126
C2	1.8931		3.0914	3.0914	3.0914	1.1025	1.1025	1.1025	4.0569	3.3102	3.3102	4.0569	3.3102	3.3102	3.3102	4.0569	3.3102
C3	1.8931	3.0914		3.0914	3.0914	3.3102	4.0569	3.3102	1.1025	1.1025	1.1025	3.3102	3.3102	4.0569	3.3102	3.3102	4.0569
C4	1.8931	3.0914	3.0914		3.0914	4.0569	3.3102	3.3102	3.3102	4.0569	3.3102	1.1025	1.1025	1.1025	4.0569	3.3102	3.3102
C5	1.8931	3.0914	3.0914	3.0914		3.3102	3.3102	4.0569	3.3102	3.3102	4.0569	3.3102	4.0569	3.3102	1.1025	1.1025	1.1025
H6	2.5126	1.1025	3.3102	4.0569	3.3102		1.7795	1.7795	4.3249	3.1513	3.6190	4.9308	4.3249	4.3249	3.1513	4.3249	3.6190
H7	2.5126	1.1025	4.0569	3.3102	3.3102	1.7795		1.7795	4.9308	4.3249	4.3249	4.3249	3.6190	3.1513	3.6190	4.3249	3.1513
H8	2.5126	1.1025	3.3102	3.3102	4.0569	1.7795	1.7795		4.3249	3.6190	3.1513	4.3249	3.1513	3.6190	4.3249	4.9308	4.3249
H9	2.5126	4.0569	1.1025	3.3102	3.3102	4.3249	4.9308	4.3249		1.7795	1.7795	3.1513	3.6190	4.3249	3.6190	3.1513	4.3249
H10	2.5126	3.3102	1.1025	4.0569	3.3102	3.1513	4.3249	3.6190	1.7795		1.7795	4.3249	4.3249	4.9308	3.1513	3.6190	4.3249
H11	2.5126	3.3102	1.1025	3.3102	4.0569	3.6190	4.3249	3.1513	1.7795	1.7795		3.6190	3.1513	4.3249	4.3249	4.3249	4.9308
H12	2.5126	4.0569	3.3102	1.1025	3.3102	4.9308	4.3249	4.3249	3.1513	4.3249	3.6190		1.7795	1.7795	4.3249	3.1513	3.6190
H13	2.5126	3.3102	3.3102	1.1025	4.0569	4.3249	3.6190	3.1513	3.6190	4.3249	3.1513	1.7795		1.7795	4.9308	4.3249	4.3249
H14	2.5126	3.3102	4.0569	1.1025	3.3102	4.3249	3.1513	3.6190	4.3249	4.9308	4.3249	1.7795	1.7795		4.3249	3.6190	3.1513
H15	2.5126	3.3102	3.3102	4.0569	1.1025	3.1513	3.6190	4.3249	3.6190	3.1513	4.3249	4.3249	4.9308	4.3249		1.7795	1.7795
H16	2.5126	4.0569	3.3102	3.3102	1.1025	4.3249	4.3249	4.9308	3.1513	3.6190	4.3249	3.1513	4.3249	3.6190	1.7795		1.7795
H17	2.5126	3.3102	4.0569	3.3102	1.1025	3.6190	3.1513	4.3249	4.3249	4.3249	4.9308	3.6190	4.3249	3.1513	1.7795	1.7795

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.266	Si1	C2	H7	111.266
Si1	C2	H8	111.266	Si1	C3	H9	111.266
Si1	C3	H10	111.266	Si1	C3	H11	111.266
Si1	C4	H12	111.266	Si1	C4	H13	111.266
Si1	C4	H14	111.266	Si1	C5	H15	111.266
Si1	C5	H16	111.266	Si1	C5	H17	111.266
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	107.618	H6	C2	H8	107.618
H7	C2	H8	107.618	H9	C3	H10	107.618
H9	C3	H11	107.618	H10	C3	H11	107.618
H12	C4	H13	107.618	H12	C4	H14	107.618
H13	C4	H14	107.618	H15	C5	H16	107.618
H15	C5	H17	107.618	H16	C5	H17	107.618

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	Si	0.365
2	C	-0.492
3	C	-0.492
4	C	-0.492
5	C	-0.492
6	H	0.134
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134
16	H	0.134
17	H	0.134

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	-41.088	0.000	0.000
y	0.000	-41.088	0.000
z	0.000	0.000	-41.088

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	10.159	0.000	0.000
y	0.000	10.159	0.000
z	0.000	0.000	10.159

<r²> (average value of r²) Å²

<r²>	187.435
(<r²>)^1/2	13.691

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

using model chemistry: PBEPBE/6-31G(2df,p)

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: PBEPBE/6-31G(2df,p)

States and conformations

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