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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: BLYP/6-31G*

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/6-31G*
 hartrees
Energy at 0K-613.352250
Energy at 298.15K-613.355370
HF Energy-613.352250
Nuclear repulsion energy140.501314
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/6-31G*
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 3082 3057 2.10      
2 A 3000 2976 7.91      
3 A 2846 2823 82.08      
4 A 1753 1739 123.32      
5 A 1432 1420 9.75      
6 A 1380 1369 5.60      
7 A 1242 1232 24.43      
8 A 1156 1147 3.60      
9 A 999 991 31.19      
10 A 998 989 10.93      
11 A 753 746 22.80      
12 A 669 664 21.76      
13 A 436 433 8.32      
14 A 266 263 10.66      
15 A 50 49 13.28      

Unscaled Zero Point Vibrational Energy (zpe) 10030.5 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 9949.3 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 BLYP/6-31G*
ABC
1.02432 0.08700 0.08289

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.664 0.132
C2 1.192 -0.340 0.178
Cl3 -1.583 -0.162 -0.074
O4 2.310 -0.055 -0.202
H5 -0.007 1.225 1.081
H6 0.182 1.368 -0.696
H7 0.938 -1.338 0.619

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53881.82062.41671.10231.09772.2528
C21.53882.79181.21402.16812.16791.1206
Cl31.82062.79183.89582.39532.41692.8660
O42.41671.21403.89582.94112.60702.0497
H51.10232.16812.39532.94111.79202.7703
H61.09772.16792.41692.60701.79203.1018
H72.25281.12062.86602.04972.77033.1018

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 122.341 C1 C2 H7 114.888
C2 C1 Cl3 112.137 C2 C1 H5 109.238
C2 C1 H6 109.487 Cl3 C1 H5 107.515
Cl3 C1 H6 109.312 O4 C2 H7 122.741
H5 C1 H6 109.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.392      
2 C 0.257      
3 Cl -0.071      
4 O -0.333      
5 H 0.208      
6 H 0.208      
7 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.414 0.676 0.881 1.185
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -38.245 -0.266 1.161
y -0.266 -28.275 0.083
z 1.161 0.083 -29.145
Traceless
 xyz
x -9.534 -0.266 1.161
y -0.266 5.420 0.083
z 1.161 0.083 4.115
Polar
3z2-r28.229
x2-y2-9.969
xy-0.266
xz1.161
yz0.083


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.073 0.486 -0.162
y 0.486 4.442 -0.235
z -0.162 -0.235 3.429


<r2> (average value of r2) Å2
<r2> 126.196
(<r2>)1/2 11.234

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-613.350907
Energy at 298.15K-613.354235
HF Energy-613.350907
Nuclear repulsion energy144.405209
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/6-31G*
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' 2982 2958 16.30      
2 A' 2775 2752 123.66      
3 A' 1778 1764 122.10      
4 A' 1423 1411 22.39      
5 A' 1380 1369 13.64      
6 A' 1272 1262 24.99      
7 A' 891 884 6.03      
8 A' 736 730 6.48      
9 A' 598 593 45.14      
10 A' 201 200 1.82      
11 A" 3027 3002 2.65      
12 A" 1172 1163 1.87      
13 A" 999 991 2.09      
14 A" 672 667 2.13      
15 A" 166 165 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 10036.5 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 9955.2 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 BLYP/6-31G*
ABC
0.49646 0.12209 0.09984

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.931 0.000
C2 1.385 0.280 0.000
Cl3 -1.374 -0.247 0.000
O4 1.629 -0.911 0.000
H5 -0.090 1.578 0.890
H6 -0.090 1.578 -0.890
H7 2.201 1.055 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.53001.80992.45861.10401.10402.2045
C21.53002.80851.21562.15702.15701.1255
Cl31.80992.80853.07522.40222.40223.8047
O42.45861.21563.07523.15303.15302.0472
H51.10402.15702.40223.15301.77992.5133
H61.10402.15702.40223.15301.77992.5133
H72.20451.12553.80472.04722.51332.5133

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.761 C1 C2 H7 111.322
C2 C1 Cl3 114.212 C2 C1 H5 108.873
C2 C1 H6 108.873 Cl3 C1 H5 108.622
Cl3 C1 H6 108.622 O4 C2 H7 121.917
H5 C1 H6 107.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.402      
2 C 0.256      
3 Cl -0.043      
4 O -0.314      
5 H 0.200      
6 H 0.200      
7 H 0.103      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.644 3.260 0.000 3.323
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.364 3.291 0.000
y 3.291 -29.269 0.000
z 0.000 0.000 -29.200
Traceless
 xyz
x -3.129 3.291 0.000
y 3.291 1.512 0.000
z 0.000 0.000 1.617
Polar
3z2-r23.234
x2-y2-3.094
xy3.291
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.246 0.671 0.000
y 0.671 5.506 0.000
z 0.000 0.000 3.193


<r2> (average value of r2) Å2
<r2> 109.612
(<r2>)1/2 10.470