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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: wB97X-D/6-311G**

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 wB97X-D/6-311G**
 hartrees
Energy at 0K-613.420774
Energy at 298.15K-613.424036
HF Energy-613.420774
Nuclear repulsion energy142.866478
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/6-311G**
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 3182 3044 0.66      
2 A 3101 2966 9.08      
3 A 2945 2817 68.11      
4 A 1868 1786 177.38      
5 A 1450 1387 13.12      
6 A 1413 1352 8.77      
7 A 1284 1228 22.32      
8 A 1200 1148 5.21      
9 A 1051 1006 28.96      
10 A 1040 995 12.92      
11 A 823 788 29.93      
12 A 705 674 14.04      
13 A 464 443 10.69      
14 A 281 269 11.34      
15 A 53 50 17.10      

Unscaled Zero Point Vibrational Energy (zpe) 10429.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9976.1 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/6-311G**
ABC
1.05583 0.09001 0.08575

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.656 0.130
C2 1.171 -0.342 0.164
Cl3 -1.557 -0.159 -0.072
O4 2.274 -0.050 -0.193
H5 -0.004 1.198 1.077
H6 0.174 1.356 -0.689
H7 0.930 -1.329 0.606

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51961.79242.37841.09141.08782.2325
C21.51962.74501.19472.14172.14581.1086
Cl31.79242.74503.83462.36132.38242.8305
O42.37841.19473.83462.89132.57532.0201
H51.09142.14172.36132.89131.78252.7348
H61.08782.14582.38242.57531.78253.0754
H72.23251.10862.83052.02012.73483.0754

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.925 C1 C2 H7 115.409
C2 C1 Cl3 111.685 C2 C1 H5 109.121
C2 C1 H6 109.648 Cl3 C1 H5 107.432
Cl3 C1 H6 109.161 O4 C2 H7 122.531
H5 C1 H6 109.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.354      
2 C 0.189      
3 Cl -0.086      
4 O -0.267      
5 H 0.201      
6 H 0.203      
7 H 0.113      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.583 0.577 0.962 1.264
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.287 -0.293 1.280
y -0.293 -28.455 0.007
z 1.280 0.007 -29.415
Traceless
 xyz
x -10.352 -0.293 1.280
y -0.293 5.895 0.007
z 1.280 0.007 4.456
Polar
3z2-r28.912
x2-y2-10.831
xy-0.293
xz1.280
yz0.007


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.910 0.627 -0.114
y 0.627 4.514 -0.206
z -0.114 -0.206 3.448


<r2> (average value of r2) Å2
<r2> 123.014
(<r2>)1/2 11.091

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-613.419247
Energy at 298.15K-613.422682
HF Energy-613.419247
Nuclear repulsion energy146.848724
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/6-311G**
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' 3081 2947 18.42      
2 A' 2898 2772 104.75      
3 A' 1889 1807 162.27      
4 A' 1432 1370 28.08      
5 A' 1418 1356 13.63      
6 A' 1322 1265 23.84      
7 A' 952 910 5.88      
8 A' 782 748 8.27      
9 A' 642 614 50.21      
10 A' 212 203 2.70      
11 A" 3135 2999 1.25      
12 A" 1219 1166 3.40      
13 A" 1043 998 1.79      
14 A" 688 658 2.81      
15 A" 156 150 1.05      

Unscaled Zero Point Vibrational Energy (zpe) 10434.9 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 9981.0 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/6-311G**
ABC
0.51247 0.12654 0.10344

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.918 0.000
C2 1.369 0.266 0.000
Cl3 -1.350 -0.235 0.000
O4 1.589 -0.905 0.000
H5 -0.083 1.556 0.883
H6 -0.083 1.556 -0.883
H7 2.187 1.019 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51571.77482.41811.09261.09262.1889
C21.51572.76401.19182.13292.13291.1118
Cl31.77482.76403.01402.36472.36473.7520
O42.41811.19183.01403.10333.10332.0150
H51.09262.13292.36473.10331.76602.4933
H61.09262.13292.36473.10331.76602.4933
H72.18891.11183.75202.01502.49332.4933

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.110 C1 C2 H7 111.908
C2 C1 Cl3 114.046 C2 C1 H5 108.624
C2 C1 H6 108.624 Cl3 C1 H5 108.772
Cl3 C1 H6 108.772 O4 C2 H7 121.982
H5 C1 H6 107.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.351      
2 C 0.185      
3 Cl -0.060      
4 O -0.247      
5 H 0.191      
6 H 0.191      
7 H 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.701 3.509 0.000 3.578
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.562 3.742 0.000
y 3.742 -29.717 0.000
z 0.000 0.000 -29.482
Traceless
 xyz
x -2.962 3.742 0.000
y 3.742 1.305 0.000
z 0.000 0.000 1.658
Polar
3z2-r23.315
x2-y2-2.845
xy3.742
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.032 0.791 0.000
y 0.791 5.562 0.000
z 0.000 0.000 3.212


<r2> (average value of r2) Å2
<r2> 106.732
(<r2>)1/2 10.331