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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: B3PW91/6-31+G**

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 B3PW91/6-31+G**
 hartrees
Energy at 0K-613.318516
Energy at 298.15K-613.321676
HF Energy-613.318516
Nuclear repulsion energy142.363982
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 B3PW91/6-31+G**
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 3166 3040 0.28      
2 A 3097 2973 9.12      
3 A 2968 2849 55.12      
4 A 1835 1762 172.23      
5 A 1435 1378 17.08      
6 A 1402 1346 5.92      
7 A 1277 1226 26.61      
8 A 1196 1148 1.76      
9 A 1040 998 32.33      
10 A 1036 995 11.90      
11 A 808 776 44.80      
12 A 687 659 5.31      
13 A 461 442 8.91      
14 A 267 257 13.91      
15 A 25 24 22.51      

Unscaled Zero Point Vibrational Energy (zpe) 10349.0 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9936.1 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 B3PW91/6-31+G**
ABC
1.16305 0.08836 0.08366

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.639 0.058
C2 1.163 -0.370 0.068
Cl3 -1.573 -0.148 -0.031
O4 2.311 -0.027 -0.080
H5 0.071 1.230 0.978
H6 0.144 1.313 -0.794
H7 0.878 -1.429 0.231

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51761.78732.38091.09411.09212.2423
C21.51762.74651.20732.14032.14771.1091
Cl31.78732.74653.88612.37022.37942.7778
O42.38091.20733.88612.77822.64622.0291
H51.09412.14032.37022.77821.77542.8776
H61.09212.14772.37942.64621.77543.0179
H72.24231.10912.77782.02912.87763.0179

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 121.379 C1 C2 H7 116.356
C2 C1 Cl3 112.156 C2 C1 H5 108.993
C2 C1 H6 109.693 Cl3 C1 H5 108.271
Cl3 C1 H6 109.056 O4 C2 H7 122.260
H5 C1 H6 108.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.433      
2 C 0.128      
3 Cl -0.008      
4 O -0.327      
5 H 0.241      
6 H 0.241      
7 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.867 0.465 0.416 1.068
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -40.264 -0.662 0.561
y -0.662 -28.333 0.007
z 0.561 0.007 -29.407
Traceless
 xyz
x -11.394 -0.662 0.561
y -0.662 6.503 0.007
z 0.561 0.007 4.891
Polar
3z2-r29.782
x2-y2-11.931
xy-0.662
xz0.561
yz0.007


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.566 0.554 -0.099
y 0.554 5.145 -0.081
z -0.099 -0.081 3.933


<r2> (average value of r2) Å2
<r2> 124.785
(<r2>)1/2 11.171

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-613.316455
Energy at 298.15K-613.319883
HF Energy-613.316455
Nuclear repulsion energy146.441371
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 B3PW91/6-31+G**
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' 3070 2947 18.16      
2 A' 2909 2793 97.21      
3 A' 1855 1781 164.68      
4 A' 1432 1375 30.84      
5 A' 1403 1347 12.73      
6 A' 1314 1262 23.14      
7 A' 952 914 4.46      
8 A' 776 745 9.40      
9 A' 637 612 46.25      
10 A' 206 198 2.98      
11 A" 3124 2999 0.16      
12 A" 1207 1158 3.27      
13 A" 1036 995 0.83      
14 A" 687 659 2.50      
15 A" 170 163 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 10388.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 9974.3 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 B3PW91/6-31+G**
ABC
0.51147 0.12560 0.10277

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.913 0.000
C2 1.367 0.268 0.000
Cl3 -1.355 -0.231 0.000
O4 1.600 -0.913 0.000
H5 -0.078 1.558 0.883
H6 -0.078 1.558 -0.883
H7 2.187 1.022 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51151.77332.42821.09611.09612.1896
C21.51152.76711.20392.12872.12871.1137
Cl31.77332.76713.03292.36852.36853.7568
O42.42821.20393.03293.11493.11492.0216
H51.09612.12872.36853.11491.76592.4895
H61.09612.12872.36853.11491.76592.4895
H72.18961.11373.75682.02162.48952.4895

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.448 C1 C2 H7 112.154
C2 C1 Cl3 114.555 C2 C1 H5 108.393
C2 C1 H6 108.393 Cl3 C1 H5 108.970
Cl3 C1 H6 108.970 O4 C2 H7 121.399
H5 C1 H6 107.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.466      
2 C 0.176      
3 Cl 0.015      
4 O -0.315      
5 H 0.227      
6 H 0.227      
7 H 0.135      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.556 3.642 0.000 3.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.718 3.975 0.000
y 3.975 -29.856 0.000
z 0.000 0.000 -29.479
Traceless
 xyz
x -3.051 3.975 0.000
y 3.975 1.243 0.000
z 0.000 0.000 1.808
Polar
3z2-r23.616
x2-y2-2.862
xy3.975
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.623 0.460 0.000
y 0.460 6.220 0.000
z 0.000 0.000 3.931


<r2> (average value of r2) Å2
<r2> 107.332
(<r2>)1/2 10.360