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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: wB97X-D/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 wB97X-D/TZVP
 hartrees
Energy at 0K-613.434227
Energy at 298.15K-613.437441
HF Energy-613.434227
Nuclear repulsion energy142.759009
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/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 3189 3045 0.28      
2 A 3111 2971 7.65      
3 A 2962 2829 59.10      
4 A 1861 1778 181.92      
5 A 1453 1387 13.75      
6 A 1418 1354 6.62      
7 A 1287 1229 23.31      
8 A 1201 1147 3.36      
9 A 1046 999 34.06      
10 A 1036 989 7.36      
11 A 822 785 31.58      
12 A 696 665 8.77      
13 A 466 445 10.30      
14 A 279 266 12.66      
15 A 31 29 19.56      

Unscaled Zero Point Vibrational Energy (zpe) 10428.7 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9959.4 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 wB97X-D/TZVP
ABC
1.09371 0.08949 0.08502

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.660 0.127
C2 1.169 -0.339 0.164
Cl3 -1.557 -0.160 -0.071
O4 2.274 -0.055 -0.191
H5 0.001 1.204 1.072
H6 0.176 1.358 -0.692
H7 0.925 -1.325 0.603

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51751.79552.37911.09011.08672.2303
C21.51752.74201.19492.13772.14461.1068
Cl31.79552.74203.83462.36542.38652.8236
O42.37911.19493.83462.88912.57892.0159
H51.09012.13772.36542.88911.77962.7334
H61.08672.14462.38652.57891.77963.0724
H72.23031.10682.82362.01592.73343.0724

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.141 C1 C2 H7 115.504
C2 C1 Cl3 111.439 C2 C1 H5 109.028
C2 C1 H6 109.766 Cl3 C1 H5 107.583
Cl3 C1 H6 109.314 O4 C2 H7 122.234
H5 C1 H6 109.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.192      
2 C 0.114      
3 Cl -0.118      
4 O -0.269      
5 H 0.182      
6 H 0.183      
7 H 0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.813 0.567 0.803 1.276
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.753 -0.441 1.140
y -0.441 -28.202 0.025
z 1.140 0.025 -29.194
Traceless
 xyz
x -11.055 -0.441 1.140
y -0.441 6.272 0.025
z 1.140 0.025 4.783
Polar
3z2-r29.567
x2-y2-11.552
xy-0.441
xz1.140
yz0.025


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.145 0.609 -0.161
y 0.609 4.799 -0.160
z -0.161 -0.160 3.809


<r2> (average value of r2) Å2
<r2> 123.505
(<r2>)1/2 11.113

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-613.432140
Energy at 298.15K-613.435559
HF Energy-613.432140
Nuclear repulsion energy146.687513
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/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' 3089 2950 16.11      
2 A' 2903 2773 96.13      
3 A' 1881 1796 167.05      
4 A' 1440 1375 28.85      
5 A' 1430 1365 13.17      
6 A' 1322 1263 22.00      
7 A' 954 911 5.93      
8 A' 782 746 7.78      
9 A' 642 613 48.96      
10 A' 211 202 2.81      
11 A" 3144 3002 0.56      
12 A" 1217 1162 2.58      
13 A" 1042 995 1.07      
14 A" 689 658 1.73      
15 A" 146 139 1.40      

Unscaled Zero Point Vibrational Energy (zpe) 10445.2 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 9975.2 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/TZVP
ABC
0.51373 0.12582 0.10301

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.917 0.000
C2 1.369 0.269 0.000
Cl3 -1.353 -0.238 0.000
O4 1.597 -0.901 0.000
H5 -0.080 1.555 0.881
H6 -0.080 1.555 -0.881
H7 2.185 1.022 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51411.77872.41921.09131.09132.1876
C21.51412.76881.19202.12822.12821.1104
Cl31.77872.76883.02372.36902.36903.7559
O42.41921.19203.02373.10163.10162.0106
H51.09132.12822.36903.10161.76292.4884
H61.09132.12822.36903.10161.76292.4884
H72.18761.11043.75592.01062.48842.4884

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.346 C1 C2 H7 112.016
C2 C1 Cl3 114.224 C2 C1 H5 108.450
C2 C1 H6 108.450 Cl3 C1 H5 108.894
Cl3 C1 H6 108.894 O4 C2 H7 121.638
H5 C1 H6 107.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.198      
2 C 0.124      
3 Cl -0.090      
4 O -0.254      
5 H 0.169      
6 H 0.169      
7 H 0.079      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.575 3.617 0.000 3.663
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.534 3.935 0.000
y 3.935 -29.663 0.000
z 0.000 0.000 -29.243
Traceless
 xyz
x -3.081 3.935 0.000
y 3.935 1.226 0.000
z 0.000 0.000 1.855
Polar
3z2-r23.709
x2-y2-2.871
xy3.935
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.185 0.606 0.000
y 0.606 5.933 0.000
z 0.000 0.000 3.666


<r2> (average value of r2) Å2
<r2> 106.988
(<r2>)1/2 10.344