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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/aug-cc-pVDZ

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 B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-190.602213
Energy at 298.15K 
HF Energy-190.602213
Nuclear repulsion energy88.063869
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 B3PW91/aug-cc-pVDZ
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 3083 2974 32.13 235.11 0.10 0.19
2 A1 2333 2250 965.27 45.91 0.51 0.68
3 A1 1799 1735 40.43 2.45 0.53 0.69
4 A1 1460 1408 2.30 11.73 0.55 0.71
5 A1 931 898 6.63 51.38 0.16 0.28
6 B1 1021 985 24.55 1.47 0.75 0.86
7 B1 623 601 17.53 0.16 0.75 0.86
8 B1 204 197 0.59 2.00 0.75 0.86
9 B2 3161 3049 6.82 145.16 0.75 0.86
10 B2 1045 1008 2.02 0.00 0.75 0.86
11 B2 435 420 6.10 2.78 0.75 0.86
12 B2 178i 172i 15.56 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7958.5 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 7676.8 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 B3PW91/aug-cc-pVDZ
ABC
9.67764 0.13806 0.13612

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.880
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.724
O4 0.000 0.000 1.902
H5 0.000 0.930 -2.462
H6 0.000 -0.930 -2.462

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32192.60413.78241.09681.0968
C21.32191.28222.46052.11872.1187
C32.60411.28221.17823.31893.3189
O43.78242.46051.17824.46224.4622
H51.09682.11873.31894.46221.8592
H61.09682.11873.31894.46221.8592

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 122.047
C2 C1 H6 122.047 C2 C3 O4 180.000
H5 C1 H6 115.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.361      
2 C 0.305      
3 C 0.315      
4 O -0.401      
5 H -0.290      
6 H -0.290      


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 -2.833 2.833
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.753 0.000 0.000
y 0.000 -22.549 0.000
z 0.000 0.000 -21.933
Traceless
 xyz
x -0.512 0.000 0.000
y 0.000 -0.205 0.000
z 0.000 0.000 0.718
Polar
3z2-r21.435
x2-y2-0.205
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.695 0.000 0.000
y 0.000 4.198 0.000
z 0.000 0.000 11.349


<r2> (average value of r2) Å2
<r2> 83.022
(<r2>)1/2 9.112

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-190.603747
Energy at 298.15K 
HF Energy-190.603747
Nuclear repulsion energy88.339790
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 B3PW91/aug-cc-pVDZ
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' 3182 3069 6.00 118.94 0.71 0.83
2 A' 3095 2986 29.46 183.19 0.11 0.19
3 A' 2227 2148 972.27 52.93 0.53 0.69
4 A' 1764 1702 9.73 5.76 0.19 0.32
5 A' 1463 1411 1.16 11.99 0.59 0.74
6 A' 1059 1021 20.81 4.46 0.02 0.05
7 A' 955 921 3.27 41.39 0.11 0.20
8 A' 502 484 11.76 4.46 0.75 0.86
9 A' 172 165 22.56 5.92 0.72 0.83
10 A" 1027 991 24.51 1.69 0.75 0.86
11 A" 698 674 11.24 0.32 0.75 0.86
12 A" 270 261 1.61 2.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8206.7 cm-1
Scaled (by 0.9646) Zero Point Vibrational Energy (zpe) 7916.2 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 B3PW91/aug-cc-pVDZ
ABC
5.04754 0.14526 0.14120

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.025 -1.509 0.000
C2 0.000 -0.660 0.000
C3 -0.347 0.601 0.000
O4 -0.875 1.647 0.000
H5 2.070 -1.179 0.000
H6 0.864 -2.592 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33112.51693.68371.09661.0947
C21.33111.30752.46692.13462.1165
C32.51691.30751.17163.00233.4147
O43.68372.46691.17164.08194.5815
H51.09662.13463.00234.08191.8581
H61.09472.11653.41474.58151.8581

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.061 C2 C1 H5 122.822
C2 C1 H6 121.196 C2 C3 O4 168.632
H5 C1 H6 115.982
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.326      
2 C 0.500      
3 C 0.221      
4 O -0.358      
5 H -0.366      
6 H -0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.913 -1.622 0.000 2.508
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.943 -0.901 0.000
y -0.901 -22.910 0.000
z 0.000 0.000 -22.921
Traceless
 xyz
x 0.973 -0.901 0.000
y -0.901 -0.479 0.000
z 0.000 0.000 -0.494
Polar
3z2-r2-0.988
x2-y20.968
xy-0.901
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.133 -2.688 0.000
y -2.688 9.265 0.000
z 0.000 0.000 3.795


<r2> (average value of r2) Å2
<r2> 80.541
(<r2>)1/2 8.974