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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/aug-cc-pVQZ

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 HF/aug-cc-pVQZ
 hartrees
Energy at 0K-189.621912
Energy at 298.15K 
HF Energy-189.621912
Nuclear repulsion energy89.832616
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/aug-cc-pVQZ
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 3248 2950 29.80 165.56 0.11 0.19
2 A1 2453 2228 1788.68 94.79 0.49 0.66
3 A1 1935 1758 52.15 15.24 0.04 0.09
4 A1 1601 1455 2.89 9.19 0.58 0.74
5 A1 990 899 4.27 67.59 0.15 0.25
6 B1 1156 1050 23.78 6.26 0.75 0.86
7 B1 726 660 36.89 0.98 0.75 0.86
8 B1 229 208 1.04 3.26 0.75 0.86
9 B2 3321 3018 4.74 110.30 0.75 0.86
10 B2 1157 1051 5.31 0.02 0.75 0.86
11 B2 547 497 19.03 5.11 0.75 0.86
12 B2 56i 51i 18.60 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8652.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7861.2 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 HF/aug-cc-pVQZ
ABC
9.99994 0.14338 0.14136

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.848
C2 0.000 0.000 -0.547
C3 0.000 0.000 0.718
O4 0.000 0.000 1.862
H5 0.000 0.915 -2.416
H6 0.000 -0.915 -2.416

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30072.56583.71031.07651.0765
C21.30071.26512.40952.08042.0804
C32.56581.26511.14453.26443.2644
O43.71032.40951.14454.37484.3748
H51.07652.08043.26444.37481.8290
H61.07652.08043.26444.37481.8290

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 121.836
C2 C1 H6 121.836 C2 C3 O4 180.000
H5 C1 H6 116.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.380      
2 C -0.380      
3 C 0.708      
4 O -0.715      
5 H 0.384      
6 H 0.384      


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 -3.071 3.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.075 0.000 0.000
y 0.000 -22.650 0.000
z 0.000 0.000 -22.145
Traceless
 xyz
x -0.678 0.000 0.000
y 0.000 -0.040 0.000
z 0.000 0.000 0.717
Polar
3z2-r21.435
x2-y2-0.425
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.759 0.000 0.000
y 0.000 4.088 0.000
z 0.000 0.000 10.910


<r2> (average value of r2) Å2
<r2> 80.599
(<r2>)1/2 8.978

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/aug-cc-pVQZ
 hartrees
Energy at 0K-189.622008
Energy at 298.15K 
HF Energy-189.622008
Nuclear repulsion energy89.959360
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/aug-cc-pVQZ
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' 3323 3019 5.61 104.70 0.73 0.84
2 A' 3248 2951 31.60 148.12 0.11 0.19
3 A' 2398 2179 1862.25 91.19 0.51 0.68
4 A' 1922 1746 19.43 23.53 0.12 0.22
5 A' 1604 1457 1.46 10.68 0.60 0.75
6 A' 1157 1051 27.10 1.72 0.06 0.11
7 A' 999 908 2.31 62.04 0.11 0.21
8 A' 566 514 26.13 6.17 0.75 0.86
9 A' 78 71 35.40 3.64 0.75 0.86
10 A" 1160 1054 23.26 6.25 0.75 0.86
11 A" 753 684 32.86 1.12 0.75 0.86
12 A" 265 240 0.14 3.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8735.8 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 7936.5 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 HF/aug-cc-pVQZ
ABC
7.02042 0.14668 0.14367

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.755 -1.659 0.000
C2 0.000 -0.596 0.000
C3 -0.267 0.654 0.000
O4 -0.637 1.732 0.000
H5 1.831 -1.600 0.000
H6 0.335 -2.649 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30452.52893.66601.07691.0757
C21.30451.27762.41342.08792.0808
C32.52891.27761.14003.07893.3574
O43.66602.41341.14004.14604.4879
H51.07692.08793.07894.14601.8274
H61.07572.08083.35744.48791.8274

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 156.705 C2 C1 H5 122.212
C2 C1 H6 121.602 C2 C3 O4 173.195
H5 C1 H6 116.186
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.579      
2 C -0.502      
3 C 0.901      
4 O -0.665      
5 H 0.473      
6 H 0.371      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.638 -2.323 0.000 2.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.335 -0.751 0.000
y -0.751 -22.675 0.000
z 0.000 0.000 -23.158
Traceless
 xyz
x 0.581 -0.751 0.000
y -0.751 0.072 0.000
z 0.000 0.000 -0.653
Polar
3z2-r2-1.306
x2-y20.340
xy-0.751
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.161 -2.202 0.000
y -2.202 9.810 0.000
z 0.000 0.000 3.792


<r2> (average value of r2) Å2
<r2> 79.544
(<r2>)1/2 8.919