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All results from a given calculation for CHCl2CHO (dichloroacetaldehyde)

using model chemistry: wB97X-D/SDD

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 wB97X-D/SDD
Rotational Constants (cm-1) from geometry optimized at wB97X-D/SDD
See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/SDD
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-1072.851047
Energy at 298.15K 
HF Energy-1072.851047
Nuclear repulsion energy259.842744
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 wB97X-D/SDD
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 3208 3208 3.89 92.38 0.14 0.25
2 A 3064 3064 42.18 124.47 0.28 0.44
3 A 1767 1767 122.84 18.65 0.29 0.45
4 A 1430 1430 10.84 5.90 0.69 0.82
5 A 1287 1287 8.67 5.97 0.69 0.81
6 A 1246 1246 7.87 10.57 0.67 0.80
7 A 1052 1052 14.40 0.79 0.66 0.80
8 A 960 960 4.33 6.41 0.52 0.68
9 A 811 811 73.45 9.77 0.68 0.81
10 A 627 627 34.96 16.01 0.10 0.19
11 A 602 602 39.85 10.73 0.54 0.71
12 A 345 345 2.14 5.55 0.26 0.41
13 A 265 265 4.78 7.20 0.65 0.79
14 A 215 215 2.83 2.58 0.72 0.84
15 A 89 89 16.58 2.15 0.71 0.83

Unscaled Zero Point Vibrational Energy (zpe) 8483.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8483.5 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 wB97X-D/SDD An error occurred on the server when processing the URL. Please contact the system administrator.

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