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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B97D3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 bisecting, trans 1A
1 2 no CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-613.425515
Energy at 298.15K-613.428681
HF Energy-613.425515
Nuclear repulsion energy141.735413
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 B97D3/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3104 3059 1.75      
2 A 3018 2974 8.53      
3 A 2856 2815 82.82      
4 A 1758 1733 162.66      
5 A 1415 1395 11.21      
6 A 1383 1363 4.27      
7 A 1242 1224 22.19      
8 A 1159 1143 4.83      
9 A 1011 996 33.12      
10 A 1001 986 9.32      
11 A 761 750 18.93      
12 A 668 658 21.75      
13 A 445 438 9.14      
14 A 273 269 10.93      
15 A 49 49 14.70      

Unscaled Zero Point Vibrational Energy (zpe) 10070.9 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 9925.9 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 B97D3/TZVP
ABC
1.01238 0.08895 0.08481

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.677 0.134
C2 1.174 -0.325 0.197
Cl3 -1.562 -0.167 -0.077
O4 2.280 -0.071 -0.216
H5 -0.017 1.230 1.079
H6 0.177 1.373 -0.694
H7 0.923 -1.301 0.672

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52051.81582.39511.09581.09102.2350
C21.52052.75381.20812.14772.16141.1133
Cl31.81582.75383.84572.38172.40322.8322
O42.39511.20813.84572.94042.59582.0349
H51.09582.14772.38172.94041.78892.7299
H61.09102.16142.40322.59581.78893.0937
H72.23501.11332.83222.03492.72993.0937

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.336 C1 C2 H7 115.240
C2 C1 Cl3 110.951 C2 C1 H5 109.270
C2 C1 H6 110.641 Cl3 C1 H5 107.167
Cl3 C1 H6 108.965 O4 C2 H7 122.412
H5 C1 H6 109.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.143      
2 C 0.088      
3 Cl -0.122      
4 O -0.235      
5 H 0.166      
6 H 0.167      
7 H 0.080      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.728 0.698 0.993 1.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.093 -0.208 1.456
y -0.208 -28.406 0.073
z 1.456 0.073 -29.287
Traceless
 xyz
x -10.247 -0.208 1.456
y -0.208 5.785 0.073
z 1.456 0.073 4.463
Polar
3z2-r28.925
x2-y2-10.688
xy-0.208
xz1.456
yz0.073


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.611 0.504 -0.210
y 0.504 4.981 -0.244
z -0.210 -0.244 4.054


<r2> (average value of r2) Å2
<r2> 124.268
(<r2>)1/2 11.148

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-613.423567
Energy at 298.15K-613.426929
HF Energy-613.423567
Nuclear repulsion energy145.358951
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 B97D3/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 2998 2955 19.72      
2 A' 2779 2739 129.10      
3 A' 1783 1757 158.97      
4 A' 1403 1382 28.28      
5 A' 1381 1361 11.64      
6 A' 1272 1253 26.23      
7 A' 898 885 6.04      
8 A' 742 731 6.64      
9 A' 604 595 50.68      
10 A' 204 201 2.21      
11 A" 3047 3003 1.84      
12 A" 1174 1157 2.85      
13 A" 1005 991 1.14      
14 A" 664 654 1.71      
15 A" 166 164 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 10059.5 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 9914.6 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 B97D3/TZVP
ABC
0.50957 0.12264 0.10071

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.916 0.000
C2 1.376 0.276 0.000
Cl3 -1.371 -0.242 0.000
O4 1.629 -0.901 0.000
H5 -0.084 1.559 0.885
H6 -0.084 1.559 -0.885
H7 2.184 1.052 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51751.79502.44051.09711.09712.1883
C21.51752.79551.20392.13532.13531.1201
Cl31.79502.79553.07182.38462.38463.7834
O42.44051.20393.07183.12543.12542.0297
H51.09712.13532.38463.12541.76992.4866
H61.09712.13532.38463.12541.76992.4866
H72.18831.12013.78342.02972.48662.4866

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 127.098 C1 C2 H7 111.240
C2 C1 Cl3 114.860 C2 C1 H5 108.437
C2 C1 H6 108.437 Cl3 C1 H5 108.669
Cl3 C1 H6 108.669 O4 C2 H7 121.662
H5 C1 H6 107.536
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.152      
2 C 0.096      
3 Cl -0.096      
4 O -0.221      
5 H 0.157      
6 H 0.157      
7 H 0.060      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.471 3.416 0.000 3.448
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.762 3.709 0.000
y 3.709 -29.723 0.000
z 0.000 0.000 -29.294
Traceless
 xyz
x -3.253 3.709 0.000
y 3.709 1.305 0.000
z 0.000 0.000 1.948
Polar
3z2-r23.896
x2-y2-3.039
xy3.709
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.716 0.616 0.000
y 0.616 6.194 0.000
z 0.000 0.000 3.755


<r2> (average value of r2) Å2
<r2> 108.963
(<r2>)1/2 10.439