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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/6-311G**

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 B3PW91/6-311G**
 hartrees
Energy at 0K-190.629015
Energy at 298.15K 
HF Energy-190.629015
Nuclear repulsion energy88.571951
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 B3PW91/6-311G**
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 3074 2960 31.44 210.10 0.13 0.23
2 A1 2345 2259 923.24 31.34 0.38 0.55
3 A1 1808 1741 30.40 0.55 0.71 0.83
4 A1 1472 1418 2.34 15.55 0.56 0.72
5 A1 934 899 6.72 40.48 0.27 0.42
6 B1 1017 979 23.94 0.59 0.75 0.86
7 B1 660 636 27.21 1.24 0.75 0.86
8 B1 221 213 0.77 3.74 0.75 0.86
9 B2 3143 3027 10.74 137.97 0.75 0.86
10 B2 1060 1021 1.44 0.17 0.75 0.86
11 B2 476 458 15.42 2.29 0.75 0.86
12 B2 112i 108i 18.98 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8048.5 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7751.5 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 B3PW91/6-311G**
ABC
9.78094 0.13970 0.13773

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.869
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.719
O4 0.000 0.000 1.891
H5 0.000 0.925 -2.449
H6 0.000 -0.925 -2.449

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31452.58823.76031.09131.0913
C21.31451.27362.44582.10762.1076
C32.58821.27361.17213.29983.2998
O43.76032.44581.17214.43724.4372
H51.09132.10763.29984.43721.8494
H61.09132.10763.29984.43721.8494

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 122.073
C2 C1 H6 122.073 C2 C3 O4 180.000
H5 C1 H6 115.854
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.144      
2 C -0.124      
3 C 0.192      
4 O -0.234      
5 H 0.155      
6 H 0.155      


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 -2.698 2.698
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.513 0.000 0.000
y 0.000 -22.308 0.000
z 0.000 0.000 -21.390
Traceless
 xyz
x -0.664 0.000 0.000
y 0.000 -0.356 0.000
z 0.000 0.000 1.021
Polar
3z2-r22.042
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 2.258 0.000 0.000
y 0.000 2.920 0.000
z 0.000 0.000 10.361


<r2> (average value of r2) Å2
<r2> 82.007
(<r2>)1/2 9.056

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/6-311G**
 hartrees
Energy at 0K-190.629496
Energy at 298.15K 
HF Energy-190.629496
Nuclear repulsion energy88.734874
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 B3PW91/6-311G**
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' 3155 3039 10.06 127.48 0.70 0.82
2 A' 3079 2966 30.34 174.84 0.14 0.24
3 A' 2280 2196 934.48 35.40 0.40 0.57
4 A' 1788 1722 13.40 1.36 0.54 0.70
5 A' 1477 1422 1.05 15.94 0.58 0.73
6 A' 1064 1025 11.31 4.29 0.11 0.20
7 A' 950 915 4.41 34.96 0.21 0.35
8 A' 503 485 15.05 4.80 0.58 0.73
9 A' 134 129 21.48 5.94 0.73 0.84
10 A" 1022 984 24.32 0.77 0.75 0.86
11 A" 699 673 20.83 1.95 0.75 0.86
12 A" 261 252 0.66 4.61 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8206.4 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 7903.6 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 B3PW91/6-311G**
ABC
6.18818 0.14416 0.14088

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.865 -1.618 0.000
C2 0.000 -0.620 0.000
C3 -0.298 0.634 0.000
O4 -0.735 1.717 0.000
H5 1.945 -1.462 0.000
H6 0.537 -2.657 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32042.53483.69901.09151.0896
C21.32041.28942.45032.11972.1060
C32.53481.28941.16773.07063.3952
O43.69902.45031.16774.15844.5550
H51.09152.11973.07064.15841.8472
H61.08962.10603.39524.55501.8472

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 152.455 C2 C1 H5 122.719
C2 C1 H6 121.527 C2 C3 O4 171.423
H5 C1 H6 115.754
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.173      
2 C -0.199      
3 C 0.298      
4 O -0.227      
5 H 0.149      
6 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.668 -1.877 0.000 2.511
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.817 -0.922 0.000
y -0.922 -22.216 0.000
z 0.000 0.000 -22.591
Traceless
 xyz
x 0.586 -0.922 0.000
y -0.922 -0.012 0.000
z 0.000 0.000 -0.574
Polar
3z2-r2-1.148
x2-y20.399
xy-0.922
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.516 -2.580 0.000
y -2.580 8.855 0.000
z 0.000 0.000 2.304


<r2> (average value of r2) Å2
<r2> 80.500
(<r2>)1/2 8.972