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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no C2V 1A1
1 2 yes CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-190.538588
Energy at 298.15K 
HF Energy-190.538588
Nuclear repulsion energy87.614393
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 B97D3/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 3023 2963 43.30 214.02 0.11 0.20
2 A1 2286 2241 704.60 22.04 0.37 0.54
3 A1 1759 1724 18.80 2.76 0.39 0.56
4 A1 1478 1449 7.15 19.72 0.51 0.67
5 A1 914 896 7.42 37.90 0.28 0.44
6 B1 973 954 23.55 0.00 0.75 0.86
7 B1 625 613 16.05 1.80 0.75 0.86
8 B1 230 226 0.00 4.49 0.75 0.86
9 B2 3081 3021 24.05 146.55 0.75 0.86
10 B2 1055 1034 0.85 0.57 0.75 0.86
11 B2 415 406 10.24 1.54 0.75 0.86
12 B2 134i 132i 14.23 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7851.0 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 7697.2 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 B97D3/6-31G*
ABC
9.72655 0.13674 0.13484

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.887
C2 0.000 0.000 -0.561
C3 0.000 0.000 0.722
O4 0.000 0.000 1.914
H5 0.000 0.927 -2.476
H6 0.000 -0.927 -2.476

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32572.60943.80111.09841.0984
C21.32571.28372.47542.12732.1273
C32.60941.28371.19173.32993.3299
O43.80112.47541.19174.48684.4868
H51.09842.12733.32994.48681.8546
H61.09842.12733.32994.48681.8546

picture of Propadienal state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C1 H5 122.413
C2 C1 H6 122.413 C2 C3 O4 180.000
H5 C1 H6 115.173
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.448      
2 C 0.325      
3 C 0.136      
4 O -0.378      
5 H 0.183      
6 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.628 2.628
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.034 0.000 0.000
y 0.000 -21.916 0.000
z 0.000 0.000 -21.345
Traceless
 xyz
x -0.403 0.000 0.000
y 0.000 -0.226 0.000
z 0.000 0.000 0.630
Polar
3z2-r21.260
x2-y2-0.118
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.882 0.000 0.000
y 0.000 2.789 0.000
z 0.000 0.000 10.325


<r2> (average value of r2) Å2
<r2> 83.269
(<r2>)1/2 9.125

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-190.540177
Energy at 298.15K 
HF Energy-190.540177
Nuclear repulsion energy87.850130
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 B97D3/6-31G*
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' 3113 3052 20.38 127.29 0.66 0.79
2 A' 3040 2980 37.56 157.73 0.13 0.23
3 A' 2167 2125 678.72 29.55 0.37 0.54
4 A' 1718 1684 7.10 1.10 0.73 0.84
5 A' 1480 1451 1.93 20.58 0.54 0.70
6 A' 1061 1040 14.08 5.67 0.19 0.31
7 A' 938 920 3.57 29.24 0.20 0.33
8 A' 478 468 10.12 4.72 0.63 0.77
9 A' 182 179 16.27 6.18 0.75 0.86
10 A" 982 962 23.77 0.16 0.75 0.86
11 A" 689 675 9.73 2.48 0.75 0.86
12 A" 266 261 2.82 6.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8056.4 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 7898.5 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 B97D3/6-31G*
ABC
4.81329 0.14441 0.14021

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.062 -1.486 0.000
C2 0.000 -0.672 0.000
C3 -0.349 0.595 0.000
O4 -0.914 1.636 0.000
H5 2.100 -1.131 0.000
H6 0.940 -2.575 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33802.51413.69511.09771.0954
C21.33801.31382.48252.14972.1224
C32.51411.31381.18492.99613.4216
O43.69512.48251.18494.09184.6011
H51.09772.14972.99614.09181.8526
H61.09542.12243.42164.60111.8526

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 142.913 C2 C1 H5 123.607
C2 C1 H6 121.105 C2 C3 O4 166.934
H5 C1 H6 115.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.341      
2 C -0.006      
3 C 0.339      
4 O -0.348      
5 H 0.178      
6 H 0.179      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.855 -1.459 0.000 2.360
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.274 -0.858 0.000
y -0.858 -22.393 0.000
z 0.000 0.000 -22.179
Traceless
 xyz
x 1.012 -0.858 0.000
y -0.858 -0.667 0.000
z 0.000 0.000 -0.345
Polar
3z2-r2-0.691
x2-y21.120
xy-0.858
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.055 -2.857 0.000
y -2.857 8.045 0.000
z 0.000 0.000 1.969


<r2> (average value of r2) Å2
<r2> 80.593
(<r2>)1/2 8.977