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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C1 bisecting, trans 1A
1 2 yes CS eclipsed, cis 1A'

Conformer 1 (C1 bisecting, trans)

Jump to S1C2
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-610.446100
Energy at 298.15K-610.449382
HF Energy-610.446100
Nuclear repulsion energy142.212951
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 mPW1PW91/3-21G*
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 3199 3038 0.33      
2 A 3112 2955 4.99      
3 A 2993 2843 60.82      
4 A 1770 1681 95.37      
5 A 1500 1425 18.91      
6 A 1442 1369 3.14      
7 A 1305 1240 11.11      
8 A 1232 1170 3.89      
9 A 1054 1001 2.84      
10 A 1027 975 44.57      
11 A 811 770 17.17      
12 A 718 681 18.26      
13 A 454 431 9.06      
14 A 291 276 10.31      
15 A 65 62 12.98      

Unscaled Zero Point Vibrational Energy (zpe) 10486.4 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9957.9 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 mPW1PW91/3-21G*
ABC
0.97659 0.09041 0.08618

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.015 0.697 0.130
C2 1.156 -0.304 0.224
Cl3 -1.541 -0.178 -0.082
O4 2.272 -0.094 -0.230
H5 -0.053 1.271 1.059
H6 0.174 1.371 -0.711
H7 0.881 -1.230 0.755

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.52001.79782.41791.09431.08932.2023
C21.52002.71741.22302.15382.15441.1022
Cl31.79782.71743.81692.36962.39442.7702
O42.41791.22303.81692.98832.60312.0484
H51.09432.15382.36962.98831.78722.6866
H61.08932.15442.39442.60311.78723.0675
H72.20231.10222.77022.04842.68663.0675

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.281 C1 C2 H7 113.285
C2 C1 Cl3 109.696 C2 C1 H5 109.875
C2 C1 H6 110.215 Cl3 C1 H5 107.537
Cl3 C1 H6 109.613 O4 C2 H7 123.428
H5 C1 H6 109.860
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.649      
2 C 0.263      
3 Cl -0.027      
4 O -0.405      
5 H 0.301      
6 H 0.303      
7 H 0.215      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.516 0.817 1.062 1.436
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.679 -0.030 1.402
y -0.030 -28.273 -0.011
z 1.402 -0.011 -29.285
Traceless
 xyz
x -9.900 -0.030 1.402
y -0.030 5.709 -0.011
z 1.402 -0.011 4.191
Polar
3z2-r28.382
x2-y2-10.406
xy-0.030
xz1.402
yz-0.011


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.213 0.536 -0.223
y 0.536 3.870 -0.235
z -0.223 -0.235 3.109


<r2> (average value of r2) Å2
<r2> 122.749
(<r2>)1/2 11.079

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-610.446389
Energy at 298.15K-610.449885
HF Energy-610.446389
Nuclear repulsion energy146.546150
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 mPW1PW91/3-21G*
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' 3095 2939 11.48      
2 A' 2948 2799 85.99      
3 A' 1791 1701 74.98      
4 A' 1491 1415 35.85      
5 A' 1438 1366 10.49      
6 A' 1322 1255 20.21      
7 A' 942 894 8.02      
8 A' 778 739 5.47      
9 A' 640 608 40.14      
10 A' 217 207 2.80      
11 A" 3146 2988 0.00      
12 A" 1255 1192 2.58      
13 A" 1059 1006 0.91      
14 A" 731 694 7.93      
15 A" 186 176 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 10519.2 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 9989.0 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 mPW1PW91/3-21G*
ABC
0.48993 0.12958 0.10449

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.943 0.000
C2 1.358 0.273 0.000
Cl3 -1.333 -0.238 0.000
O4 1.565 -0.929 0.000
H5 -0.087 1.579 0.888
H6 -0.087 1.579 -0.888
H7 2.172 1.021 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51451.78142.44081.09511.09512.1737
C21.51452.73941.21992.14042.14041.1060
Cl31.78142.73942.98032.37522.37523.7249
O42.44081.21992.98033.13203.13202.0427
H51.09512.14042.37523.13201.77502.4906
H61.09512.14042.37523.13201.77502.4906
H72.17371.10603.72492.04272.49062.4906

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.078 C1 C2 H7 111.135
C2 C1 Cl3 112.183 C2 C1 H5 109.159
C2 C1 H6 109.159 Cl3 C1 H5 108.988
Cl3 C1 H6 108.988 O4 C2 H7 122.787
H5 C1 H6 108.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.657      
2 C 0.256      
3 Cl -0.003      
4 O -0.387      
5 H 0.294      
6 H 0.294      
7 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.815 3.493 0.000 3.587
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.176 3.569 0.000
y 3.569 -29.419 0.000
z 0.000 0.000 -29.369
Traceless
 xyz
x -2.782 3.569 0.000
y 3.569 1.354 0.000
z 0.000 0.000 1.428
Polar
3z2-r22.856
x2-y2-2.758
xy3.569
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.360 0.675 0.000
y 0.675 5.010 0.000
z 0.000 0.000 2.787


<r2> (average value of r2) Å2
<r2> 105.829
(<r2>)1/2 10.287