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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: BLYP/cc-pVTZ

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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-613.455408
Energy at 298.15K-613.458568
HF Energy-613.455408
Nuclear repulsion energy141.298652
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 BLYP/cc-pVTZ
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 3072 3062 1.31      
2 A 2990 2981 7.35      
3 A 2824 2815 76.50      
4 A 1730 1725 149.22      
5 A 1409 1405 9.82      
6 A 1367 1363 3.23      
7 A 1217 1214 16.20      
8 A 1144 1140 5.38      
9 A 1000 997 35.46      
10 A 986 983 5.33      
11 A 756 753 12.36      
12 A 662 660 23.29      
13 A 440 439 8.94      
14 A 271 270 10.06      
15 A 56 56 12.47      

Unscaled Zero Point Vibrational Energy (zpe) 9960.9 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 9931.1 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 BLYP/cc-pVTZ
ABC
0.96936 0.08886 0.08488

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.691 0.140
C2 1.179 -0.310 0.228
Cl3 -1.561 -0.175 -0.083
O4 2.274 -0.087 -0.242
H5 -0.043 1.255 1.078
H6 0.179 1.376 -0.697
H7 0.942 -1.254 0.769

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52441.82702.40341.09651.09152.2381
C21.52442.76091.21252.15872.16711.1142
Cl31.82702.76093.83922.38662.41022.8566
O42.40341.21253.83922.98482.59502.0396
H51.09652.15872.38662.98481.79292.7129
H61.09152.16712.41022.59501.79293.1066
H72.23811.11422.85662.03962.71293.1066

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.431 C1 C2 H7 115.153
C2 C1 Cl3 110.611 C2 C1 H5 109.825
C2 C1 H6 110.787 Cl3 C1 H5 106.767
Cl3 C1 H6 108.715 O4 C2 H7 122.411
H5 C1 H6 110.048
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.087      
2 C 0.149      
3 Cl -0.149      
4 O -0.213      
5 H 0.125      
6 H 0.126      
7 H 0.050      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.678 0.715 1.051 1.441
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.663 -0.112 1.525
y -0.112 -28.793 0.070
z 1.525 0.070 -29.610
Traceless
 xyz
x -9.462 -0.112 1.525
y -0.112 5.343 0.070
z 1.525 0.070 4.118
Polar
3z2-r28.237
x2-y2-9.870
xy-0.112
xz1.525
yz0.070


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.927 0.395 -0.157
y 0.395 5.338 -0.293
z -0.157 -0.293 4.414


<r2> (average value of r2) Å2
<r2> 124.584
(<r2>)1/2 11.162

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-613.453545
Energy at 298.15K-613.456885
HF Energy-613.453545
Nuclear repulsion energy144.887464
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 BLYP/cc-pVTZ
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' 2971 2962 18.69      
2 A' 2748 2740 123.30      
3 A' 1755 1750 139.93      
4 A' 1392 1388 27.39      
5 A' 1365 1360 12.57      
6 A' 1247 1243 18.45      
7 A' 884 882 7.47      
8 A' 730 728 5.66      
9 A' 593 591 46.55      
10 A' 197 197 2.22      
11 A" 3010 3001 1.15      
12 A" 1162 1159 1.68      
13 A" 989 986 0.63      
14 A" 661 659 1.64      
15 A" 172 171 0.68      

Unscaled Zero Point Vibrational Energy (zpe) 9937.4 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 9907.6 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 BLYP/cc-pVTZ
ABC
0.50461 0.12210 0.10016

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.922 0.000
C2 1.381 0.282 0.000
Cl3 -1.374 -0.248 0.000
O4 1.632 -0.900 0.000
H5 -0.091 1.565 0.886
H6 -0.091 1.565 -0.886
H7 2.191 1.057 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52251.80462.44641.09791.09792.1951
C21.52252.80571.20802.14422.14421.1210
Cl31.80462.80573.07632.39062.39063.7962
O42.44641.20803.07633.13503.13502.0351
H51.09792.14422.39063.13501.77122.4998
H61.09792.14422.39063.13501.77122.4998
H72.19511.12103.79622.03512.49982.4998

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.872 C1 C2 H7 111.365
C2 C1 Cl3 114.708 C2 C1 H5 108.744
C2 C1 H6 108.744 Cl3 C1 H5 108.439
Cl3 C1 H6 108.439 O4 C2 H7 121.763
H5 C1 H6 107.540
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.096      
2 C 0.132      
3 Cl -0.122      
4 O -0.198      
5 H 0.120      
6 H 0.120      
7 H 0.044      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.470 3.237 0.000 3.271
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.916 3.528 0.000
y 3.528 -29.924 0.000
z 0.000 0.000 -29.605
Traceless
 xyz
x -3.151 3.528 0.000
y 3.528 1.336 0.000
z 0.000 0.000 1.815
Polar
3z2-r23.629
x2-y2-2.991
xy3.528
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.188 0.639 0.000
y 0.639 6.381 0.000
z 0.000 0.000 4.045


<r2> (average value of r2) Å2
<r2> 109.604
(<r2>)1/2 10.469