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All results from a given calculation for CH2ClCHO (chloroacetaldehyde)

using model chemistry: HSEh1PBE/3-21G

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 HSEh1PBE/3-21G
 hartrees
Energy at 0K-610.059274
Energy at 298.15K-610.062551
HF Energy-610.059274
Nuclear repulsion energy140.740357
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 HSEh1PBE/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 3235 3116 0.39      
2 A 3139 3024 2.33      
3 A 2998 2888 59.41      
4 A 1767 1703 90.12      
5 A 1489 1435 19.10      
6 A 1443 1390 3.16      
7 A 1274 1227 10.93      
8 A 1202 1158 6.36      
9 A 1049 1011 27.53      
10 A 1021 983 12.94      
11 A 810 781 9.00      
12 A 683 658 25.97      
13 A 451 434 10.81      
14 A 292 281 9.99      
15 A 72 69 11.30      

Unscaled Zero Point Vibrational Energy (zpe) 10462.5 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 10078.5 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 HSEh1PBE/3-21G
ABC
0.86014 0.09024 0.08604

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.053 0.757 0.113
C2 1.167 -0.248 0.294
Cl3 -1.548 -0.201 -0.085
O4 2.245 -0.166 -0.278
H5 -0.083 1.375 1.004
H6 0.198 1.360 -0.781
H7 0.913 -1.056 0.999

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.51071.87592.41061.09231.08802.1936
C21.51072.74101.22392.16742.16241.1026
Cl31.87592.74103.79812.41102.44282.8213
O42.41061.22393.79813.07222.60182.0498
H51.09232.16742.41103.07221.80682.6271
H61.08802.16242.44282.60181.80683.0847
H72.19361.10262.82132.04982.62713.0847

picture of chloroacetaldehyde state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 123.316 C1 C2 H7 113.229
C2 C1 Cl3 107.582 C2 C1 H5 111.740
C2 C1 H6 111.603 Cl3 C1 H5 105.584
Cl3 C1 H6 108.051 O4 C2 H7 123.453
H5 C1 H6 111.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.703      
2 C 0.272      
3 Cl -0.006      
4 O -0.396      
5 H 0.307      
6 H 0.309      
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
  -0.139 1.208 1.245 1.740
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.059 0.157 1.597
y 0.157 -28.454 -0.116
z 1.597 -0.116 -29.394
Traceless
 xyz
x -10.135 0.157 1.597
y 0.157 5.772 -0.116
z 1.597 -0.116 4.363
Polar
3z2-r28.725
x2-y2-10.605
xy0.157
xz1.597
yz-0.116


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.325 0.661 -0.254
y 0.661 3.616 -0.242
z -0.254 -0.242 3.022


<r2> (average value of r2) Å2
<r2> 123.807
(<r2>)1/2 11.127

Conformer 2 (CS eclipsed, cis)

Jump to S1C1
Energy calculated at HSEh1PBE/3-21G
 hartrees
Energy at 0K-610.058979
Energy at 298.15K-610.062434
HF Energy-610.058979
Nuclear repulsion energy144.918762
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 HSEh1PBE/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' 3117 3003 6.83      
2 A' 2938 2830 77.05      
3 A' 1789 1724 72.92      
4 A' 1477 1423 39.89      
5 A' 1433 1380 11.59      
6 A' 1298 1251 16.34      
7 A' 939 904 6.40      
8 A' 766 738 4.65      
9 A' 610 588 40.87      
10 A' 217 209 2.01      
11 A" 3180 3063 0.16      
12 A" 1234 1189 2.08      
13 A" 1036 998 0.72      
14 A" 718 692 8.16      
15 A" 177 170 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 10464.5 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 10080.4 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 HSEh1PBE/3-21G
ABC
0.47414 0.12737 0.10236

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.973 0.000
C2 1.361 0.328 0.000
Cl3 -1.343 -0.301 0.000
O4 1.597 -0.869 0.000
H5 -0.132 1.590 0.894
H6 -0.132 1.590 -0.894
H7 2.161 1.094 0.000

Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7
C11.50631.85172.43811.09371.09372.1639
C21.50632.77671.22012.14982.14981.1075
Cl31.85172.77672.99462.41682.41683.7716
O42.43811.22012.99463.13623.13622.0428
H51.09372.14982.41683.13621.78722.5103
H61.09372.14982.41683.13621.78722.5103
H72.16391.10753.77162.04282.51032.5103

picture of chloroacetaldehyde state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 126.508 C1 C2 H7 110.839
C2 C1 Cl3 111.141 C2 C1 H5 110.543
C2 C1 H6 110.543 Cl3 C1 H5 107.468
Cl3 C1 H6 107.468 O4 C2 H7 122.653
H5 C1 H6 109.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.726      
2 C 0.267      
3 Cl 0.025      
4 O -0.378      
5 H 0.304      
6 H 0.304      
7 H 0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.989 3.729 0.000 3.858
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.886 3.140 0.000
y 3.140 -29.283 0.000
z 0.000 0.000 -29.475
Traceless
 xyz
x -3.507 3.140 0.000
y 3.140 1.897 0.000
z 0.000 0.000 1.609
Polar
3z2-r23.219
x2-y2-3.603
xy3.140
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.327 0.921 0.000
y 0.921 4.990 0.000
z 0.000 0.000 2.486


<r2> (average value of r2) Å2
<r2> 107.740
(<r2>)1/2 10.380