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All results from a given calculation for SiCl3CH3 (methyltrichlorosilane)

using model chemistry: MP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-1707.922940
Energy at 298.15K-1707.926287
HF Energy-1707.261181
Nuclear repulsion energy437.540224
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 MP2/TZVP
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 3098 2936 0.00      
2 A1 1329 1259 27.27      
3 A1 776 736 78.35      
4 A1 459 435 22.23      
5 A1 238 225 14.19      
6 A2 182 172 0.00      
7 E 3204 3037 0.66      
7 E 3204 3037 0.66      
8 E 1466 1390 4.65      
8 E 1466 1390 4.65      
9 E 838 795 82.49      
9 E 838 795 82.49      
10 E 596 565 159.81      
10 E 596 565 159.81      
11 E 222 210 4.74      
11 E 222 210 4.74      
12 E 160 152 0.41      
12 E 160 152 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 9526.4 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 9030.1 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 MP2/TZVP
ABC
0.05795 0.05795 0.04306

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Si1 0.000 0.000 0.252
C2 0.000 0.000 2.102
Cl3 0.000 1.924 -0.462
Cl4 1.666 -0.962 -0.462
Cl5 -1.666 -0.962 -0.462
H6 0.000 -1.024 2.474
H7 0.887 0.512 2.474
H8 -0.887 0.512 2.474

Atom - Atom Distances (Å)
  Si1 C2 Cl3 Cl4 Cl5 H6 H7 H8
Si11.84932.05232.05232.05232.44592.44592.4459
C21.84933.20543.20543.20541.08931.08931.0893
Cl32.05233.20543.33223.33224.16033.37633.3763
Cl42.05233.20543.33223.33223.37633.37634.1603
Cl52.05233.20543.33223.33223.37634.16033.3763
H62.44591.08934.16033.37633.37631.77321.7732
H72.44591.08933.37633.37634.16031.77321.7732
H82.44591.08933.37634.16033.37631.77321.7732

picture of methyltrichlorosilane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Si1 C2 H6 109.968 Si1 C2 H7 109.968
Si1 C2 H8 109.968 C2 Si1 Cl3 110.376
C2 Si1 Cl4 110.376 C2 Si1 Cl5 110.376
Cl3 Si1 Cl4 108.551 Cl3 Si1 Cl5 108.551
Cl4 Si1 Cl5 108.551 H6 C2 H7 108.970
H6 C2 H8 108.970 H7 C2 H8 108.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability