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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/CEP-121G*

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/CEP-121G*
 hartrees
Energy at 0K-33.233710
Energy at 298.15K 
HF Energy-33.233710
Nuclear repulsion energy44.872071
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/CEP-121G*
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 3273 2956 37.56 164.02 0.13 0.24
2 A1 2423 2189 1814.09 85.51 0.38 0.55
3 A1 1909 1725 53.47 8.83 0.15 0.27
4 A1 1596 1442 6.47 13.58 0.60 0.75
5 A1 981 886 6.26 62.02 0.24 0.39
6 B1 1150 1039 19.44 4.37 0.75 0.86
7 B1 741 669 57.15 4.59 0.75 0.86
8 B1 273 246 0.87 6.17 0.75 0.86
9 B2 3357 3033 12.52 113.86 0.75 0.86
10 B2 1152 1041 7.19 0.17 0.75 0.86
11 B2 532 480 35.44 4.90 0.75 0.86
12 B2 126 114 28.77 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8755.6 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 7909.8 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/CEP-121G*
ABC
9.91094 0.14071 0.13874

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.553
C3 0.000 0.000 0.721
O4 0.000 0.000 1.882
H5 0.000 0.919 -2.435
H6 0.000 -0.919 -2.435

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31232.58613.74691.08111.0811
C21.31231.27382.43452.09452.0945
C32.58611.27381.16073.28713.2871
O43.74692.43451.16074.41364.4136
H51.08112.09453.28714.41361.8372
H61.08112.09453.28714.41361.8372

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 121.821
C2 C1 H6 121.821 C2 C3 O4 180.000
H5 C1 H6 116.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.580      
2 C 0.351      
3 C 0.098      
4 O -0.274      
5 H 0.202      
6 H 0.202      


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 -3.230 3.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.978 0.000 0.000
y 0.000 -22.575 0.000
z 0.000 0.000 -21.794
Traceless
 xyz
x -0.794 0.000 0.000
y 0.000 -0.189 0.000
z 0.000 0.000 0.983
Polar
3z2-r21.966
x2-y2-0.403
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.361 0.000 0.000
y 0.000 2.939 0.000
z 0.000 0.000 10.746


<r2> (average value of r2) Å2
<r2> 66.031
(<r2>)1/2 8.126

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/CEP-121G*
 hartrees
Energy at 0K-33.233710
Energy at 298.15K 
HF Energy-33.233710
Nuclear repulsion energy44.874977
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/CEP-121G*
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' 3358 3034 12.49 113.76 0.75 0.86
2 A' 3273 2957 37.54 163.91 0.13 0.24
3 A' 2423 2189 1813.68 85.53 0.38 0.55
4 A' 1909 1725 53.57 8.84 0.15 0.27
5 A' 1596 1442 6.46 13.55 0.60 0.75
6 A' 1152 1041 7.20 0.17 0.75 0.86
7 A' 981 886 6.26 62.01 0.24 0.39
8 A' 531 480 35.44 4.90 0.75 0.86
9 A' 125 112 28.77 0.00 0.75 0.85
10 A" 1150 1038 19.44 4.38 0.75 0.86
11 A" 741 669 57.16 4.59 0.75 0.86
12 A" 272 246 0.87 6.16 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8755.8 cm-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 7910.0 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/CEP-121G*
ABC
9.91010 0.14072 0.13875

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.001 -1.865 0.000
C2 0.000 -0.553 0.000
C3 0.000 0.721 0.000
O4 -0.001 1.882 0.000
H5 0.919 -2.435 0.000
H6 -0.918 -2.435 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31222.58603.74671.08101.0810
C21.31221.27372.43442.09432.0942
C32.58601.27371.16073.28663.2868
O43.74672.43441.16074.41314.4131
H51.08102.09433.28664.41311.8373
H61.08102.09423.28684.41311.8373

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.970 C2 C1 H5 121.816
C2 C1 H6 121.801 C2 C3 O4 179.959
H5 C1 H6 116.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.580      
2 C 0.351      
3 C 0.098      
4 O -0.274      
5 H 0.202      
6 H 0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.003 -3.230 0.000 3.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.574 0.000 0.000
y 0.000 -21.795 0.000
z 0.000 0.000 -22.977
Traceless
 xyz
x -0.187 0.000 0.000
y 0.000 0.980 0.000
z 0.000 0.000 -0.793
Polar
3z2-r2-1.586
x2-y2-0.779
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.939 -0.002 0.000
y -0.002 10.744 0.000
z 0.000 0.000 2.361


<r2> (average value of r2) Å2
<r2> 66.023
(<r2>)1/2 8.125