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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: mPW1PW91/6-31G(2df,p)

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 mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-190.617691
Energy at 298.15K 
HF Energy-190.617691
Nuclear repulsion energy88.680320
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 mPW1PW91/6-31G(2df,p)
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 3103 2962 26.15 185.96 0.11 0.20
2 A1 2372 2264 903.73 31.79 0.34 0.51
3 A1 1830 1748 23.19 0.43 0.56 0.72
4 A1 1486 1419 3.17 16.25 0.51 0.67
5 A1 945 902 5.56 39.69 0.26 0.41
6 B1 1025 978 21.39 0.20 0.75 0.86
7 B1 667 637 20.51 0.86 0.75 0.86
8 B1 222 212 0.14 4.04 0.75 0.86
9 B2 3174 3030 9.07 119.59 0.75 0.86
10 B2 1066 1018 1.25 0.27 0.75 0.86
11 B2 481 459 12.82 2.39 0.75 0.86
12 B2 120i 114i 12.83 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8125.4 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7757.3 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 mPW1PW91/6-31G(2df,p)
ABC
9.82716 0.14003 0.13806

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.889
H5 0.000 0.923 -2.447
H6 0.000 -0.923 -2.447

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31152.58443.75511.09031.0903
C21.31151.27292.44372.10552.1055
C32.58441.27291.17073.29733.2973
O43.75512.44371.17074.43344.4334
H51.09032.10553.29734.43341.8450
H61.09032.10553.29734.43341.8450

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 122.212
C2 C1 H6 122.212 C2 C3 O4 180.000
H5 C1 H6 115.576
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.411      
2 C -0.089      
3 C 0.408      
4 O -0.260      
5 H 0.176      
6 H 0.176      


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 -2.594 2.594
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.076 0.000 0.000
y 0.000 -21.848 0.000
z 0.000 0.000 -21.129
Traceless
 xyz
x -0.587 0.000 0.000
y 0.000 -0.245 0.000
z 0.000 0.000 0.832
Polar
3z2-r21.665
x2-y2-0.228
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.416 0.000 0.000
y 0.000 3.144 0.000
z 0.000 0.000 10.129


<r2> (average value of r2) Å2
<r2> 81.607
(<r2>)1/2 9.034

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at mPW1PW91/6-31G(2df,p)
 hartrees
Energy at 0K-190.618205
Energy at 298.15K 
HF Energy-190.618205
Nuclear repulsion energy88.842749
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 mPW1PW91/6-31G(2df,p)
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' 3184 3040 8.53 111.02 0.71 0.83
2 A' 3109 2968 25.89 156.75 0.11 0.21
3 A' 2311 2207 908.15 35.62 0.35 0.52
4 A' 1814 1732 10.38 0.97 0.61 0.76
5 A' 1487 1420 1.41 16.03 0.54 0.70
6 A' 1070 1022 12.27 2.78 0.13 0.23
7 A' 961 917 3.65 34.28 0.22 0.36
8 A' 512 489 15.36 3.65 0.70 0.82
9 A' 143 136 18.10 3.90 0.75 0.85
10 A" 1030 984 20.92 0.27 0.75 0.86
11 A" 705 673 16.84 1.17 0.75 0.86
12 A" 263 251 0.92 5.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8294.8 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 7919.1 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 mPW1PW91/6-31G(2df,p)
ABC
6.40168 0.14421 0.14103

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.836 -1.632 0.000
C2 0.000 -0.615 0.000
C3 -0.287 0.640 0.000
O4 -0.712 1.726 0.000
H5 1.919 -1.507 0.000
H6 0.483 -2.662 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31682.53443.69811.09041.0890
C21.31681.28712.44712.11652.1037
C32.53441.28711.16673.07833.3908
O43.69812.44711.16674.16884.5485
H51.09042.11653.07834.16881.8432
H61.08902.10373.39084.54851.8432

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 153.452 C2 C1 H5 122.827
C2 C1 H6 121.671 C2 C3 O4 171.482
H5 C1 H6 115.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.384      
2 C -0.158      
3 C 0.446      
4 O -0.251      
5 H 0.173      
6 H 0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.494 -1.891 0.000 2.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.435 -0.765 0.000
y -0.765 -21.771 0.000
z 0.000 0.000 -22.136
Traceless
 xyz
x 0.519 -0.765 0.000
y -0.765 0.014 0.000
z 0.000 0.000 -0.533
Polar
3z2-r2-1.066
x2-y20.336
xy-0.765
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.448 -2.403 0.000
y -2.403 8.775 0.000
z 0.000 0.000 2.447


<r2> (average value of r2) Å2
<r2> 80.174
(<r2>)1/2 8.954