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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-190.610171
Energy at 298.15K 
HF Energy-190.610171
Nuclear repulsion energy87.345522
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 BLYP/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 2995 2971 38.53 212.37 0.11 0.20
2 A1 2259 2240 664.01 20.40 0.37 0.54
3 A1 1738 1724 19.13 3.54 0.39 0.56
4 A1 1472 1460 7.46 20.51 0.51 0.68
5 A1 904 897 7.35 37.30 0.28 0.44
6 B1 966 958 21.51 0.01 0.75 0.86
7 B1 623 618 13.37 1.87 0.75 0.86
8 B1 239 237 0.03 4.35 0.75 0.86
9 B2 3049 3024 22.76 146.15 0.75 0.86
10 B2 1051 1042 0.91 0.67 0.75 0.86
11 B2 406 402 9.06 1.53 0.75 0.86
12 B2 104i 104i 12.21 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7798.3 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7735.2 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 BLYP/6-31G*
ABC
9.69339 0.13594 0.13406

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.892
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.723
O4 0.000 0.000 1.920
H5 0.000 0.929 -2.484
H6 0.000 -0.929 -2.484

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32872.61493.81241.10151.1015
C21.32871.28612.48362.13352.1335
C32.61491.28611.19753.33873.3387
O43.81242.48361.19754.50124.5012
H51.10152.13353.33874.50121.8577
H61.10152.13353.33874.50121.8577

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 122.511
C2 C1 H6 122.511 C2 C3 O4 180.000
H5 C1 H6 114.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.440      
2 C 0.397      
3 C 0.093      
4 O -0.375      
5 H 0.162      
6 H 0.162      


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 -2.559 2.559
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.070 0.000 0.000
y 0.000 -22.011 0.000
z 0.000 0.000 -21.663
Traceless
 xyz
x -0.233 0.000 0.000
y 0.000 -0.144 0.000
z 0.000 0.000 0.377
Polar
3z2-r20.754
x2-y2-0.059
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.875 0.000 0.000
y 0.000 2.800 0.000
z 0.000 0.000 10.356


<r2> (average value of r2) Å2
<r2> 83.772
(<r2>)1/2 9.153

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-190.611293
Energy at 298.15K 
HF Energy-190.611293
Nuclear repulsion energy87.538485
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 BLYP/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' 3080 3055 19.39 129.74 0.64 0.78
2 A' 3012 2987 33.53 160.12 0.13 0.23
3 A' 2145 2128 641.92 27.92 0.37 0.54
4 A' 1703 1689 7.13 1.21 0.74 0.85
5 A' 1473 1461 2.42 21.49 0.54 0.70
6 A' 1054 1045 12.67 5.19 0.22 0.36
7 A' 926 919 3.62 29.57 0.21 0.34
8 A' 464 460 9.32 4.35 0.63 0.78
9 A' 173 171 15.47 5.95 0.75 0.86
10 A" 974 966 20.94 0.14 0.75 0.86
11 A" 678 672 8.86 2.46 0.75 0.86
12 A" 265 263 2.41 6.29 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7972.9 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 7908.3 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 BLYP/6-31G*
ABC
5.07590 0.14266 0.13876

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.025 -1.526 0.000
C2 0.000 -0.663 0.000
C3 -0.334 0.608 0.000
O4 -0.885 1.664 0.000
H5 2.082 -1.220 0.000
H6 0.854 -2.611 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34012.53043.71841.10081.0984
C21.34011.31412.48972.15532.1277
C32.53041.31411.19113.02983.4319
O43.71842.48971.19114.13774.6159
H51.10082.15533.02984.13771.8559
H61.09842.12773.43194.61591.8559

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.854 C2 C1 H5 123.709
C2 C1 H6 121.191 C2 C3 O4 167.198
H5 C1 H6 115.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.311      
2 C 0.033      
3 C 0.308      
4 O -0.344      
5 H 0.157      
6 H 0.156      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.743 -1.530 0.000 2.319
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.487 -0.763 0.000
y -0.763 -22.482 0.000
z 0.000 0.000 -22.202
Traceless
 xyz
x 0.855 -0.763 0.000
y -0.763 -0.638 0.000
z 0.000 0.000 -0.217
Polar
3z2-r2-0.434
x2-y20.995
xy-0.763
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.899 -2.836 0.000
y -2.836 8.234 0.000
z 0.000 0.000 1.952


<r2> (average value of r2) Å2
<r2> 81.375
(<r2>)1/2 9.021