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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: mPW1PW91/6-311G**

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 mPW1PW91/6-311G**
 hartrees
Energy at 0K-613.454144
Energy at 298.15K-613.457405
HF Energy-613.454144
Nuclear repulsion energy143.137770
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 mPW1PW91/6-311G**
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 3180 3042 0.69      
2 A 3098 2964 9.31      
3 A 2951 2823 68.79      
4 A 1861 1780 173.19      
5 A 1443 1381 13.34      
6 A 1413 1352 8.04      
7 A 1279 1224 21.82      
8 A 1199 1147 5.24      
9 A 1056 1010 34.75      
10 A 1042 997 7.62      
11 A 820 785 30.81      
12 A 700 670 13.63      
13 A 463 443 10.32      
14 A 278 266 11.12      
15 A 56 53 16.30      

Unscaled Zero Point Vibrational Energy (zpe) 10419.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9968.4 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 mPW1PW91/6-311G**
ABC
1.05928 0.09040 0.08612

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.024 0.658 0.128
C2 1.164 -0.335 0.175
Cl3 -1.549 -0.161 -0.072
O4 2.267 -0.055 -0.196
H5 -0.009 1.206 1.072
H6 0.171 1.357 -0.692
H7 0.912 -1.328 0.597

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51331.78452.37591.09161.08742.2261
C21.51332.73011.19632.13482.14451.1081
Cl31.78452.73013.81912.35572.37642.8053
O42.37591.19633.81912.89432.57452.0209
H51.09162.13482.35572.89431.77942.7381
H61.08742.14452.37642.57451.77943.0690
H72.22611.10812.80532.02092.73813.0690

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.090 C1 C2 H7 115.385
C2 C1 Cl3 111.489 C2 C1 H5 109.002
C2 C1 H6 110.012 Cl3 C1 H5 107.527
Cl3 C1 H6 109.260 O4 C2 H7 122.509
H5 C1 H6 109.500
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.364      
2 C 0.194      
3 Cl -0.085      
4 O -0.270      
5 H 0.205      
6 H 0.206      
7 H 0.115      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.595 0.583 0.945 1.260
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.076 -0.271 1.249
y -0.271 -28.453 0.018
z 1.249 0.018 -29.392
Traceless
 xyz
x -10.153 -0.271 1.249
y -0.271 5.781 0.018
z 1.249 0.018 4.372
Polar
3z2-r28.744
x2-y2-10.622
xy-0.271
xz1.249
yz0.018


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.940 0.600 -0.115
y 0.600 4.522 -0.209
z -0.115 -0.209 3.442


<r2> (average value of r2) Å2
<r2> 122.528
(<r2>)1/2 11.069

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-613.452939
Energy at 298.15K-613.456406
HF Energy-613.452939
Nuclear repulsion energy147.122117
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 mPW1PW91/6-311G**
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' 3080 2947 19.14      
2 A' 2901 2775 104.64      
3 A' 1881 1799 160.96      
4 A' 1433 1371 27.50      
5 A' 1410 1349 14.02      
6 A' 1319 1262 24.77      
7 A' 955 913 5.08      
8 A' 784 750 8.63      
9 A' 645 617 48.88      
10 A' 210 201 2.60      
11 A" 3132 2996 0.94      
12 A" 1217 1164 3.43      
13 A" 1045 1000 1.87      
14 A" 687 658 2.89      
15 A" 177 169 0.93      

Unscaled Zero Point Vibrational Energy (zpe) 10436.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 9984.9 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 mPW1PW91/6-311G**
ABC
0.51475 0.12699 0.10383

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.913 0.000
C2 1.363 0.266 0.000
Cl3 -1.347 -0.233 0.000
O4 1.589 -0.906 0.000
H5 -0.082 1.553 0.881
H6 -0.082 1.553 -0.881
H7 2.181 1.020 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50901.76862.41481.09261.09262.1832
C21.50902.75611.19292.12662.12661.1123
Cl31.76862.75613.01242.35972.35973.7438
O42.41481.19293.01243.10063.10062.0146
H51.09262.12662.35973.10061.76302.4858
H61.09262.12662.35973.10061.76302.4858
H72.18321.11233.74382.01462.48582.4858

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.300 C1 C2 H7 111.899
C2 C1 Cl3 114.233 C2 C1 H5 108.602
C2 C1 H6 108.602 Cl3 C1 H5 108.817
Cl3 C1 H6 108.817 O4 C2 H7 121.802
H5 C1 H6 107.571
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.360      
2 C 0.189      
3 Cl -0.060      
4 O -0.252      
5 H 0.195      
6 H 0.195      
7 H 0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.650 3.454 0.000 3.515
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.516 3.668 0.000
y 3.668 -29.692 0.000
z 0.000 0.000 -29.458
Traceless
 xyz
x -2.941 3.668 0.000
y 3.668 1.296 0.000
z 0.000 0.000 1.646
Polar
3z2-r23.292
x2-y2-2.825
xy3.668
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.092 0.763 0.000
y 0.763 5.561 0.000
z 0.000 0.000 3.207


<r2> (average value of r2) Å2
<r2> 106.388
(<r2>)1/2 10.314