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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-187.063355
Energy at 298.15K 
HF Energy-187.063355
Nuclear repulsion energy88.620938
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/STO-3G
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 3589 2931 15.75 78.45 0.12 0.22
2 A1 2645 2159 714.43 78.50 0.32 0.48
3 A1 2068 1688 0.19 1.73 0.16 0.28
4 A1 1739 1420 3.58 22.70 0.69 0.82
5 A1 1052 859 0.68 37.35 0.31 0.48
6 B1 1175 959 7.96 0.50 0.75 0.86
7 B1 721 589 13.50 7.36 0.75 0.86
8 B1 260 212 0.49 2.60 0.75 0.86
9 B2 3727 3043 0.00 74.63 0.75 0.86
10 B2 1242 1014 2.74 0.10 0.75 0.86
11 B2 449 367 24.24 1.24 0.75 0.86
12 B2 190 155 7.18 0.18 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9428.1 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 7698.0 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/STO-3G
ABC
9.96891 0.14035 0.13840

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.855
C2 0.000 0.000 -0.561
C3 0.000 0.000 0.702
O4 0.000 0.000 1.897
H5 0.000 0.916 -2.445
H6 0.000 -0.916 -2.445

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.29402.55623.75121.09001.0900
C21.29401.26232.45732.09562.0956
C32.55621.26231.19503.27773.2777
O43.75122.45731.19504.43774.4377
H51.09002.09563.27774.43771.8319
H61.09002.09563.27774.43771.8319

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 122.826
C2 C1 H6 122.826 C2 C3 O4 180.000
H5 C1 H6 114.348
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.077      
2 C -0.108      
3 C 0.213      
4 O -0.183      
5 H 0.078      
6 H 0.078      


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 -1.676 1.676
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.191 0.000 0.000
y 0.000 -20.337 0.000
z 0.000 0.000 -21.565
Traceless
 xyz
x 0.760 0.000 0.000
y 0.000 0.541 0.000
z 0.000 0.000 -1.301
Polar
3z2-r2-2.603
x2-y20.146
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.598 0.000 0.000
y 0.000 1.061 0.000
z 0.000 0.000 7.551


<r2> (average value of r2) Å2
<r2> 80.821
(<r2>)1/2 8.990

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/STO-3G
 hartrees
Energy at 0K-187.063355
Energy at 298.15K 
HF Energy-187.063355
Nuclear repulsion energy88.625527
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/STO-3G
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' 3726 3043 0.00 74.64 0.75 0.86
2 A' 3589 2930 15.74 78.44 0.12 0.22
3 A' 2646 2160 715.05 78.65 0.32 0.48
4 A' 2068 1688 0.17 1.74 0.16 0.28
5 A' 1740 1420 3.54 22.70 0.69 0.82
6 A' 1242 1014 2.75 0.10 0.75 0.86
7 A' 1052 859 0.69 37.40 0.31 0.48
8 A' 449 366 24.24 1.24 0.75 0.86
9 A' 190 155 7.21 0.18 0.75 0.86
10 A" 1175 960 7.95 0.50 0.75 0.86
11 A" 720 588 13.50 7.37 0.75 0.86
12 A" 260 212 0.49 2.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 9428.4 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 7698.3 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/STO-3G
ABC
9.96975 0.14037 0.13842

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.002 -1.855 0.000
C2 0.000 -0.560 0.000
C3 0.001 0.702 0.000
O4 0.001 1.896 0.000
H5 0.913 -2.447 0.000
H6 -0.919 -2.444 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.29412.55613.75101.09001.0901
C21.29411.26202.45692.09602.0960
C32.55611.26201.19493.27813.2776
O43.75102.45691.19494.43824.4372
H51.09002.09603.27814.43821.8318
H61.09012.09603.27764.43721.8318

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.964 C2 C1 H5 122.843
C2 C1 H6 122.833 C2 C3 O4 179.963
H5 C1 H6 114.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.077      
2 C -0.108      
3 C 0.213      
4 O -0.183      
5 H 0.078      
6 H 0.078      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.001 -1.677 0.000 1.677
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.337 0.001 0.000
y 0.001 -21.563 0.000
z 0.000 0.000 -20.191
Traceless
 xyz
x 0.540 0.001 0.000
y 0.001 -1.298 0.000
z 0.000 0.000 0.759
Polar
3z2-r21.517
x2-y21.225
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.061 0.006 0.000
y 0.006 7.552 0.000
z 0.000 0.000 0.598


<r2> (average value of r2) Å2
<r2> 80.814
(<r2>)1/2 8.990