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All results from a given calculation for SiH3CCl3 ((trichloromethyl)silane)

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-1698.935586
Energy at 298.15K-1698.938808
HF Energy-1698.638315
Nuclear repulsion energy418.450813
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 MP2/3-21G
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 2244 2142 41.85      
2 A1 932 890 302.48      
3 A1 865 825 8.53      
4 A1 377 360 11.07      
5 A1 265 253 8.33      
6 A2 198 189 0.00      
7 E 2265 2162 81.54      
7 E 2265 2162 81.54      
8 E 954 911 63.69      
8 E 954 911 63.69      
9 E 727 694 11.31      
9 E 727 694 11.31      
10 E 601 574 86.74      
10 E 601 574 86.74      
11 E 251 240 0.14      
11 E 251 240 0.14      
12 E 167 159 0.01      
12 E 167 159 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 7404.7 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 7067.8 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 MP2/3-21G
ABC
0.05024 0.05009 0.05009

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3v

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