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All results from a given calculation for CCl3CHO (trichloroacetaldehyde)

using model chemistry: BLYP/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-1532.521262
Energy at 298.15K-1532.522455
HF Energy-1532.521262
Nuclear repulsion energy425.026855
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 BLYP/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 2876 2860 35.42      
2 A' 1777 1767 135.32      
3 A' 1346 1339 9.81      
4 A' 962 957 35.85      
5 A' 773 769 91.76      
6 A' 584 581 86.76      
7 A' 407 405 6.52      
8 A' 299 297 3.50      
9 A' 252 251 0.73      
10 A' 186 185 2.58      
11 A" 965 960 18.86      
12 A" 634 630 152.69      
13 A" 307 305 5.24      
14 A" 232 230 0.48      
15 A" 81 80 4.35      

Unscaled Zero Point Vibrational Energy (zpe) 5839.9 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 5807.8 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 BLYP/6-31G(2df,p) An error occurred on the server when processing the URL. Please contact the system administrator.

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