CCCBDB calculation results Page

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

Energy calculated at QCISD/6-31G**

	hartrees
Energy at 0K	-448.194925
Energy at 298.15K	-448.206339
HF Energy	-447.434365
Nuclear repulsion energy	244.920636

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 QCISD/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3094	2912	0.00
2	A₁	1372	1291	0.00
3	A₁	593	558	0.00
4	A₂	144	136	0.00
5	E	3179	2992	0.00
5	E	3179	2992	0.00
6	E	1512	1424	0.00
6	E	1512	1424	0.00
7	E	869	818	0.00
7	E	869	818	0.00
8	E	182	171	0.00
8	E	182	171	0.00
9	T₁	3179	2992	0.00
9	T₁	3179	2992	0.00
9	T₁	3179	2992	0.00
10	T₁	1509	1421	0.00
10	T₁	1509	1421	0.00
10	T₁	1509	1421	0.00
11	T₁	719	677	0.00
11	T₁	719	677	0.00
11	T₁	719	677	0.00
12	T₁	171	161	0.00
12	T₁	171	161	0.00
12	T₁	171	161	0.00
13	T₂	3181	2995	51.29
13	T₂	3181	2995	51.29
13	T₂	3181	2995	51.29
14	T₂	3092	2911	10.11
14	T₂	3092	2911	10.11
14	T₂	3092	2911	10.11
15	T₂	1529	1439	3.21
15	T₂	1529	1439	3.21
15	T₂	1529	1439	3.21
16	T₂	1360	1280	27.79
16	T₂	1360	1280	27.79
16	T₂	1360	1280	27.79
17	T₂	928	874	128.89
17	T₂	928	874	128.89
17	T₂	928	874	128.89
18	T₂	714	672	13.88
18	T₂	714	672	13.88
18	T₂	714	672	13.88
19	T₂	230	217	3.62
19	T₂	230	217	3.62
19	T₂	230	217	3.62

Unscaled Zero Point Vibrational Energy (zpe) 33259.1 cm^-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 31310.1 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 QCISD/6-31G**

A	B	C
0.10221	0.10221	0.10221

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

Geometric Data calculated at QCISD/6-31G**

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.092	1.092	1.092
C3	-1.092	-1.092	1.092
C4	-1.092	1.092	-1.092
C5	1.092	-1.092	-1.092
H6	1.736	0.490	1.736
H7	1.736	1.736	0.490
H8	0.490	1.736	1.736
H9	-1.736	-1.736	0.490
H10	-0.490	-1.736	1.736
H11	-1.736	-0.490	1.736
H12	-1.736	0.490	-1.736
H13	-1.736	1.736	-0.490
H14	-0.490	1.736	-1.736
H15	1.736	-1.736	-0.490
H16	0.490	-1.736	-1.736
H17	1.736	-0.490	-1.736

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8907	1.8907	1.8907	1.8907	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036	2.5036
C2	1.8907		3.0875	3.0875	3.0875	1.0922	1.0922	1.0922	4.0440	3.3034	3.3034	4.0440	3.3034	3.3034	3.3034	4.0440	3.3034
C3	1.8907	3.0875		3.0875	3.0875	3.3034	4.0440	3.3034	1.0922	1.0922	1.0922	3.3034	3.3034	4.0440	3.3034	3.3034	4.0440
C4	1.8907	3.0875	3.0875		3.0875	4.0440	3.3034	3.3034	3.3034	4.0440	3.3034	1.0922	1.0922	1.0922	4.0440	3.3034	3.3034
C5	1.8907	3.0875	3.0875	3.0875		3.3034	3.3034	4.0440	3.3034	3.3034	4.0440	3.3034	4.0440	3.3034	1.0922	1.0922	1.0922
H6	2.5036	1.0922	3.3034	4.0440	3.3034		1.7624	1.7624	4.3086	3.1480	3.6078	4.9104	4.3086	4.3086	3.1480	4.3086	3.6078
H7	2.5036	1.0922	4.0440	3.3034	3.3034	1.7624		1.7624	4.9104	4.3086	4.3086	4.3086	3.6078	3.1480	3.6078	4.3086	3.1480
H8	2.5036	1.0922	3.3034	3.3034	4.0440	1.7624	1.7624		4.3086	3.6078	3.1480	4.3086	3.1480	3.6078	4.3086	4.9104	4.3086
H9	2.5036	4.0440	1.0922	3.3034	3.3034	4.3086	4.9104	4.3086		1.7624	1.7624	3.1480	3.6078	4.3086	3.6078	3.1480	4.3086
H10	2.5036	3.3034	1.0922	4.0440	3.3034	3.1480	4.3086	3.6078	1.7624		1.7624	4.3086	4.3086	4.9104	3.1480	3.6078	4.3086
H11	2.5036	3.3034	1.0922	3.3034	4.0440	3.6078	4.3086	3.1480	1.7624	1.7624		3.6078	3.1480	4.3086	4.3086	4.3086	4.9104
H12	2.5036	4.0440	3.3034	1.0922	3.3034	4.9104	4.3086	4.3086	3.1480	4.3086	3.6078		1.7624	1.7624	4.3086	3.1480	3.6078
H13	2.5036	3.3034	3.3034	1.0922	4.0440	4.3086	3.6078	3.1480	3.6078	4.3086	3.1480	1.7624		1.7624	4.9104	4.3086	4.3086
H14	2.5036	3.3034	4.0440	1.0922	3.3034	4.3086	3.1480	3.6078	4.3086	4.9104	4.3086	1.7624	1.7624		4.3086	3.6078	3.1480
H15	2.5036	3.3034	3.3034	4.0440	1.0922	3.1480	3.6078	4.3086	3.6078	3.1480	4.3086	4.3086	4.9104	4.3086		1.7624	1.7624
H16	2.5036	4.0440	3.3034	3.3034	1.0922	4.3086	4.3086	4.9104	3.1480	3.6078	4.3086	3.1480	4.3086	3.6078	1.7624		1.7624
H17	2.5036	3.3034	4.0440	3.3034	1.0922	3.6078	3.1480	4.3086	4.3086	4.3086	4.9104	3.6078	4.3086	3.1480	1.7624	1.7624

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.304	Si1	C2	H7	111.304
Si1	C2	H8	111.304	Si1	C3	H9	111.304
Si1	C3	H10	111.304	Si1	C3	H11	111.304
Si1	C4	H12	111.304	Si1	C4	H13	111.304
Si1	C4	H14	111.304	Si1	C5	H15	111.304
Si1	C5	H16	111.304	Si1	C5	H17	111.304
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	107.578	H6	C2	H8	107.578
H7	C2	H8	107.578	H9	C3	H10	107.578
H9	C3	H11	107.578	H10	C3	H11	107.578
H12	C4	H13	107.578	H12	C4	H14	107.578
H13	C4	H14	107.578	H15	C5	H16	107.578
H15	C5	H17	107.578	H16	C5	H17	107.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

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