CCCBDB calculation results Page

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

Energy calculated at CISD/6-311G*

	hartrees
Energy at 0K	-448.059067
Energy at 298.15K	-448.070649
Nuclear repulsion energy	246.031558

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 CISD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2887	0.00
2	A₁	1398	1294	0.00
3	A₁	613	567	0.00
4	A₂	147	136	0.00
5	E	3193	2954	0.00
5	E	3193	2954	0.00
6	E	1539	1424	0.00
6	E	1539	1424	0.00
7	E	879	813	0.00
7	E	879	813	0.00
8	E	189	175	0.00
8	E	189	175	0.00
9	T₁	3193	2955	0.00
9	T₁	3193	2955	0.00
9	T₁	3193	2955	0.00
10	T₁	1535	1421	0.00
10	T₁	1535	1421	0.00
10	T₁	1535	1421	0.00
11	T₁	726	672	0.00
11	T₁	726	672	0.00
11	T₁	726	672	0.00
12	T₁	175	162	0.00
12	T₁	175	162	0.00
12	T₁	175	162	0.00
13	T₂	3196	2957	51.63
13	T₂	3196	2957	51.63
13	T₂	3196	2957	51.63
14	T₂	3117	2884	11.60
14	T₂	3117	2884	11.60
14	T₂	3117	2884	11.60
15	T₂	1555	1438	11.50
15	T₂	1555	1438	11.50
15	T₂	1555	1438	11.50
16	T₂	1384	1280	52.16
16	T₂	1384	1280	52.16
16	T₂	1384	1280	52.16
17	T₂	941	871	138.59
17	T₂	941	871	138.59
17	T₂	941	871	138.59
18	T₂	730	676	15.10
18	T₂	730	676	15.10
18	T₂	730	676	15.10
19	T₂	240	223	4.34
19	T₂	240	223	4.34
19	T₂	240	223	4.34

Unscaled Zero Point Vibrational Energy (zpe) 33624.1 cm^-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 31112.4 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 CISD/6-311G*

A	B	C
0.10323	0.10323	0.10323

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

Geometric Data calculated at CISD/6-311G*

Point Group is T_d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
Si1	0.000	0.000	0.000
C2	1.085	1.085	1.085
C3	-1.085	-1.085	1.085
C4	-1.085	1.085	-1.085
C5	1.085	-1.085	-1.085
H6	1.730	0.488	1.730
H7	1.730	1.730	0.488
H8	0.488	1.730	1.730
H9	-1.730	-1.730	0.488
H10	-0.488	-1.730	1.730
H11	-1.730	-0.488	1.730
H12	-1.730	0.488	-1.730
H13	-1.730	1.730	-0.488
H14	-0.488	1.730	-1.730
H15	1.730	-1.730	-0.488
H16	0.488	-1.730	-1.730
H17	1.730	-0.488	-1.730

Atom - Atom Distances (Å)

	Si1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
Si1		1.8801	1.8801	1.8801	1.8801	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951	2.4951
C2	1.8801		3.0701	3.0701	3.0701	1.0899	1.0899	1.0899	4.0265	3.2895	3.2895	4.0265	3.2895	3.2895	3.2895	4.0265	3.2895
C3	1.8801	3.0701		3.0701	3.0701	3.2895	4.0265	3.2895	1.0899	1.0899	1.0899	3.2895	3.2895	4.0265	3.2895	3.2895	4.0265
C4	1.8801	3.0701	3.0701		3.0701	4.0265	3.2895	3.2895	3.2895	4.0265	3.2895	1.0899	1.0899	1.0899	4.0265	3.2895	3.2895
C5	1.8801	3.0701	3.0701	3.0701		3.2895	3.2895	4.0265	3.2895	3.2895	4.0265	3.2895	4.0265	3.2895	1.0899	1.0899	1.0899
H6	2.4951	1.0899	3.2895	4.0265	3.2895		1.7562	1.7562	4.2940	3.1376	3.5956	4.8938	4.2940	4.2940	3.1376	4.2940	3.5956
H7	2.4951	1.0899	4.0265	3.2895	3.2895	1.7562		1.7562	4.8938	4.2940	4.2940	4.2940	3.5956	3.1376	3.5956	4.2940	3.1376
H8	2.4951	1.0899	3.2895	3.2895	4.0265	1.7562	1.7562		4.2940	3.5956	3.1376	4.2940	3.1376	3.5956	4.2940	4.8938	4.2940
H9	2.4951	4.0265	1.0899	3.2895	3.2895	4.2940	4.8938	4.2940		1.7562	1.7562	3.1376	3.5956	4.2940	3.5956	3.1376	4.2940
H10	2.4951	3.2895	1.0899	4.0265	3.2895	3.1376	4.2940	3.5956	1.7562		1.7562	4.2940	4.2940	4.8938	3.1376	3.5956	4.2940
H11	2.4951	3.2895	1.0899	3.2895	4.0265	3.5956	4.2940	3.1376	1.7562	1.7562		3.5956	3.1376	4.2940	4.2940	4.2940	4.8938
H12	2.4951	4.0265	3.2895	1.0899	3.2895	4.8938	4.2940	4.2940	3.1376	4.2940	3.5956		1.7562	1.7562	4.2940	3.1376	3.5956
H13	2.4951	3.2895	3.2895	1.0899	4.0265	4.2940	3.5956	3.1376	3.5956	4.2940	3.1376	1.7562		1.7562	4.8938	4.2940	4.2940
H14	2.4951	3.2895	4.0265	1.0899	3.2895	4.2940	3.1376	3.5956	4.2940	4.8938	4.2940	1.7562	1.7562		4.2940	3.5956	3.1376
H15	2.4951	3.2895	3.2895	4.0265	1.0899	3.1376	3.5956	4.2940	3.5956	3.1376	4.2940	4.2940	4.8938	4.2940		1.7562	1.7562
H16	2.4951	4.0265	3.2895	3.2895	1.0899	4.2940	4.2940	4.8938	3.1376	3.5956	4.2940	3.1376	4.2940	3.5956	1.7562		1.7562
H17	2.4951	3.2895	4.0265	3.2895	1.0899	3.5956	3.1376	4.2940	4.2940	4.2940	4.8938	3.5956	4.2940	3.1376	1.7562	1.7562

picture of tetramethylsilane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Si1	C2	H6	111.518	Si1	C2	H7	111.518
Si1	C2	H8	111.518	Si1	C3	H9	111.518
Si1	C3	H10	111.518	Si1	C3	H11	111.518
Si1	C4	H12	111.518	Si1	C4	H13	111.518
Si1	C4	H14	111.518	Si1	C5	H15	111.518
Si1	C5	H16	111.518	Si1	C5	H17	111.518
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	107.349	H6	C2	H8	107.349
H7	C2	H8	107.349	H9	C3	H10	107.349
H9	C3	H11	107.349	H10	C3	H11	107.349
H12	C4	H13	107.349	H12	C4	H14	107.349
H13	C4	H14	107.349	H15	C5	H16	107.349
H15	C5	H17	107.349	H16	C5	H17	107.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

using model chemistry: CISD/6-311G*

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: CISD/6-311G*

States and conformations

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