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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

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

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-189.558986
Energy at 298.15K 
HF Energy-189.558986
Nuclear repulsion energy89.719890
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 HF/6-31G(2df,p)
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 3254 2946 27.73 152.18 0.11 0.19
2 A1 2488 2253 1641.49 69.73 0.34 0.50
3 A1 1954 1770 39.62 5.46 0.24 0.38
4 A1 1601 1449 4.56 13.27 0.52 0.69
5 A1 999 905 4.92 51.67 0.26 0.41
6 B1 1151 1042 18.94 2.05 0.75 0.86
7 B1 745 674 41.31 2.44 0.75 0.86
8 B1 234 212 0.27 6.01 0.75 0.86
9 B2 3329 3014 9.39 106.37 0.75 0.86
10 B2 1155 1045 3.90 0.06 0.75 0.86
11 B2 563 510 28.90 3.96 0.75 0.86
12 B2 21 19 15.69 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8746.3 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 7919.7 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 HF/6-31G(2df,p)
ABC
9.98262 0.14310 0.14107

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.849
C2 0.000 0.000 -0.548
C3 0.000 0.000 0.717
O4 0.000 0.000 1.865
H5 0.000 0.915 -2.421
H6 0.000 -0.915 -2.421

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30042.56603.71361.07931.0793
C21.30041.26562.41322.08422.0842
C32.56601.26561.14763.26883.2688
O43.71362.41321.14764.38224.3822
H51.07932.08423.26884.38221.8306
H61.07932.08423.26884.38221.8306

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 122.001
C2 C1 H6 122.001 C2 C3 O4 180.000
H5 C1 H6 115.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.339      
2 C -0.195      
3 C 0.495      
4 O -0.327      
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 -2.945 2.945
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.433 0.000 0.000
y 0.000 -22.158 0.000
z 0.000 0.000 -21.770
Traceless
 xyz
x -0.469 0.000 0.000
y 0.000 -0.056 0.000
z 0.000 0.000 0.525
Polar
3z2-r21.051
x2-y2-0.275
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.390 0.000 0.000
y 0.000 3.036 0.000
z 0.000 0.000 10.098


<r2> (average value of r2) Å2
<r2> 80.430
(<r2>)1/2 8.968

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-189.558986
Energy at 298.15K 
HF Energy-189.558986
Nuclear repulsion energy89.719394
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 HF/6-31G(2df,p)
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' 3329 3014 9.41 106.39 0.75 0.86
2 A' 3254 2946 27.74 152.20 0.11 0.19
3 A' 2488 2253 1641.59 69.73 0.34 0.50
4 A' 1954 1770 39.62 5.45 0.24 0.38
5 A' 1601 1449 4.56 13.28 0.52 0.69
6 A' 1155 1045 3.90 0.06 0.75 0.86
7 A' 999 905 4.92 51.67 0.26 0.41
8 A' 563 510 28.90 3.96 0.75 0.86
9 A' 22 20 15.69 0.02 0.75 0.86
10 A" 1151 1042 18.93 2.04 0.75 0.86
11 A" 745 674 41.30 2.44 0.75 0.86
12 A" 235 212 0.27 6.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8746.5 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 7920.0 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 HF/6-31G(2df,p)
ABC
9.98423 0.14309 0.14107

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.001 -1.849 0.000
C2 0.000 -0.548 0.000
C3 0.000 0.717 0.000
O4 0.001 1.865 0.000
H5 0.913 -2.422 0.000
H6 -0.917 -2.420 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30042.56603.71361.07931.0793
C21.30041.26562.41322.08422.0842
C32.56601.26561.14763.26913.2687
O43.71362.41321.14764.38264.3821
H51.07932.08423.26914.38261.8305
H61.07932.08423.26874.38211.8305

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.967 C2 C1 H5 122.009
C2 C1 H6 122.009 C2 C3 O4 179.991
H5 C1 H6 115.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.339      
2 C -0.195      
3 C 0.495      
4 O -0.327      
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
  -0.003 -2.945 0.000 2.945
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.158 0.001 0.000
y 0.001 -21.769 0.000
z 0.000 0.000 -22.433
Traceless
 xyz
x -0.057 0.001 0.000
y 0.001 0.527 0.000
z 0.000 0.000 -0.469
Polar
3z2-r2-0.939
x2-y2-0.389
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.036 0.004 0.000
y 0.004 10.098 0.000
z 0.000 0.000 2.390


<r2> (average value of r2) Å2
<r2> 80.432
(<r2>)1/2 8.968