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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: CCSD(T)=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C1 1A

Conformer 1 (C1)

Jump to S1C2
Vibrational Frequencies calculated at CCSD(T)=FULL/aug-cc-pVDZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-1071.621600
Energy at 298.15K 
HF Energy-1070.767615
Nuclear repulsion energy263.943528
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 CCSD(T)=FULL/aug-cc-pVDZ
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 3109 3020        
2 A 2976 2890        
3 A 1769 1718        
4 A 1375 1335        
5 A 1251 1215        
6 A 1206 1171        
7 A 1025 995        
8 A 927 900        
9 A 809 786        
10 A 641 623        
11 A 603 586        
12 A 341 331        
13 A 273 265        
14 A 218 212        
15 A 79 77        

Unscaled Zero Point Vibrational Energy (zpe) 8300.4 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 8061.4 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
0.12288 0.08807 0.05438

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVDZ

Point Group is C1

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