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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/TZVP

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 B3LYP/TZVP
 hartrees
Energy at 0K-190.729393
Energy at 298.15K 
HF Energy-190.729393
Nuclear repulsion energy88.599681
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 B3LYP/TZVP
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 3071 2964 30.45 222.01 0.13 0.23
2 A1 2321 2241 972.03 37.49 0.46 0.63
3 A1 1795 1733 37.81 1.37 0.71 0.83
4 A1 1487 1435 3.44 15.79 0.58 0.73
5 A1 933 900 7.04 45.74 0.23 0.37
6 B1 1026 991 24.74 0.55 0.75 0.86
7 B1 647 625 28.65 1.24 0.75 0.86
8 B1 223 215 0.64 2.97 0.75 0.86
9 B2 3136 3027 9.21 136.93 0.75 0.86
10 B2 1071 1034 1.97 0.26 0.75 0.86
11 B2 458 442 14.11 2.62 0.75 0.86
12 B2 110i 106i 20.46 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8028.8 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7751.0 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 B3LYP/TZVP
ABC
9.82884 0.13980 0.13784

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.868
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.717
O4 0.000 0.000 1.891
H5 0.000 0.922 -2.448
H6 0.000 -0.922 -2.448

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31382.58563.75931.08931.0893
C21.31381.27182.44552.10592.1059
C32.58561.27181.17373.29663.2966
O43.75932.44551.17374.43564.4356
H51.08932.10593.29664.43561.8449
H61.08932.10593.29664.43561.8449

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 122.130
C2 C1 H6 122.130 C2 C3 O4 180.000
H5 C1 H6 115.739
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.189      
2 C -0.155      
3 C 0.305      
4 O -0.253      
5 H 0.146      
6 H 0.146      


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 -2.873 2.873
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.826 0.000 0.000
y 0.000 -22.660 0.000
z 0.000 0.000 -22.355
Traceless
 xyz
x -0.319 0.000 0.000
y 0.000 -0.069 0.000
z 0.000 0.000 0.388
Polar
3z2-r20.776
x2-y2-0.166
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.612 0.000 0.000
y 0.000 3.212 0.000
z 0.000 0.000 10.979


<r2> (average value of r2) Å2
<r2> 82.289
(<r2>)1/2 9.071

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-190.729811
Energy at 298.15K 
HF Energy-190.729811
Nuclear repulsion energy88.748494
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 B3LYP/TZVP
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' 3148 3039 8.99 132.69 0.70 0.82
2 A' 3076 2970 29.59 190.25 0.14 0.24
3 A' 2258 2180 984.75 42.16 0.48 0.65
4 A' 1779 1718 18.92 2.13 0.47 0.64
5 A' 1492 1441 1.67 16.56 0.54 0.70
6 A' 1075 1038 11.68 5.74 0.11 0.19
7 A' 949 916 4.39 41.41 0.17 0.30
8 A' 488 471 13.41 6.40 0.46 0.63
9 A' 134 129 22.08 7.26 0.65 0.79
10 A" 1033 997 23.83 1.50 0.75 0.86
11 A" 687 663 21.03 1.83 0.75 0.86
12 A" 259 250 0.61 3.73 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8189.2 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 7905.8 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 B3LYP/TZVP
ABC
6.46423 0.14381 0.14068

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.828 -1.639 0.000
C2 0.000 -0.613 0.000
C3 -0.283 0.641 0.000
O4 -0.706 1.732 0.000
H5 1.912 -1.523 0.000
H6 0.465 -2.665 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31872.53713.70421.08961.0876
C21.31871.28612.44932.11692.1036
C32.53711.28611.16983.08233.3897
O43.70422.44931.16984.17674.5502
H51.08962.11693.08234.17671.8427
H61.08762.10363.38974.55021.8427

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 153.819 C2 C1 H5 122.758
C2 C1 H6 121.607 C2 C3 O4 171.555
H5 C1 H6 115.636
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.222      
2 C -0.197      
3 C 0.374      
4 O -0.234      
5 H 0.140      
6 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.683 -2.091 0.000 2.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.324 -0.698 0.000
y -0.698 -23.017 0.000
z 0.000 0.000 -22.890
Traceless
 xyz
x 0.630 -0.698 0.000
y -0.698 -0.411 0.000
z 0.000 0.000 -0.219
Polar
3z2-r2-0.439
x2-y20.694
xy-0.698
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.829 -2.596 0.000
y -2.596 9.567 0.000
z 0.000 0.000 2.745


<r2> (average value of r2) Å2
<r2> 80.931
(<r2>)1/2 8.996