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All results from a given calculation for SiH3Cl (chlorosilane)

using model chemistry: B2PLYP=FULLultrafine/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B2PLYP=FULLultrafine/6-31G
 hartrees
Energy at 0K-751.103439
Energy at 298.15K 
HF Energy-751.068022
Nuclear repulsion energy81.690143
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 B2PLYP=FULLultrafine/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2215 2215 59.69 259.36 0.02 0.03
2 A1 918 918 308.60 18.67 0.73 0.84
3 A1 469 469 45.65 20.52 0.32 0.49
4 E 2248 2248 137.11 84.39 0.75 0.86
4 E 2248 2248 137.13 84.39 0.75 0.86
5 E 928 928 70.59 35.04 0.75 0.86
5 E 928 928 70.60 35.04 0.75 0.86
6 E 623 623 25.91 23.81 0.75 0.86
6 E 623 623 25.91 23.81 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 5599.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5599.1 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 B2PLYP=FULLultrafine/6-31G
ABC
2.74924 0.19487 0.19487

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 -1.062
Cl2 0.000 0.000 1.141
H3 0.000 1.424 -1.509
H4 1.233 -0.712 -1.509
H5 -1.233 -0.712 -1.509

Atom - Atom Distances (Å)
  Si1 Cl2 H3 H4 H5
Si12.20231.49281.49281.4928
Cl22.20233.00843.00843.0084
H31.49283.00842.46662.4666
H41.49283.00842.46662.4666
H51.49283.00842.46662.4666

picture of chlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 Si1 H3 107.453 Cl2 Si1 H4 107.453
Cl2 Si1 H5 107.453 H3 Si1 H4 111.412
H3 Si1 H5 111.412 H4 Si1 H5 111.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability