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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: mPW1PW91/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-190.678708
Energy at 298.15K 
HF Energy-190.678708
Nuclear repulsion energy88.804409
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/Def2TZVPP
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 3096 3096 28.05 213.37 0.11 0.20
2 A1 2344 2344 995.01 42.06 0.45 0.62
3 A1 1818 1818 33.77 1.08 0.56 0.72
4 A1 1484 1484 1.93 12.87 0.54 0.70
5 A1 940 940 5.64 46.26 0.21 0.34
6 B1 1030 1030 23.90 1.15 0.75 0.86
7 B1 658 658 23.35 0.64 0.75 0.86
8 B1 222 222 0.54 2.58 0.75 0.86
9 B2 3167 3167 6.02 125.91 0.75 0.86
10 B2 1068 1068 2.12 0.18 0.75 0.86
11 B2 471 471 10.80 2.70 0.75 0.86
12 B2 111i 111i 16.50 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8093.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8093.4 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/Def2TZVPP
ABC
9.83267 0.14039 0.13841

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.886
H5 0.000 0.922 -2.442
H6 0.000 -0.922 -2.442

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31082.58303.75091.08781.0878
C21.31081.27212.44002.10092.1009
C32.58301.27211.16793.29163.2916
O43.75092.44001.16794.42484.4248
H51.08782.10093.29164.42481.8445
H61.08782.10093.29164.42481.8445

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 122.021
C2 C1 H6 122.021 C2 C3 O4 180.000
H5 C1 H6 115.958
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.086      
2 C -0.252      
3 C 0.263      
4 O -0.175      
5 H 0.125      
6 H 0.125      


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 -2.737 2.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.636 0.000 0.000
y 0.000 -22.403 0.000
z 0.000 0.000 -21.638
Traceless
 xyz
x -0.615 0.000 0.000
y 0.000 -0.266 0.000
z 0.000 0.000 0.881
Polar
3z2-r21.763
x2-y2-0.233
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.084 0.000 0.000
y 0.000 3.607 0.000
z 0.000 0.000 10.832


<r2> (average value of r2) Å2
<r2> 81.764
(<r2>)1/2 9.042

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at mPW1PW91/Def2TZVPP
 hartrees
Energy at 0K-190.679270
Energy at 298.15K 
HF Energy-190.679270
Nuclear repulsion energy89.010093
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/Def2TZVPP
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' 3180 3180 5.97 116.20 0.71 0.83
2 A' 3103 3103 27.50 175.95 0.12 0.21
3 A' 2272 2272 1011.56 46.36 0.47 0.64
4 A' 1796 1796 11.89 3.16 0.31 0.47
5 A' 1487 1487 0.86 13.73 0.54 0.70
6 A' 1075 1075 16.02 4.45 0.07 0.14
7 A' 959 959 3.36 39.86 0.16 0.27
8 A' 508 508 13.11 4.69 0.66 0.80
9 A' 141 141 22.57 5.64 0.75 0.86
10 A" 1037 1037 23.50 1.43 0.75 0.86
11 A" 702 702 17.03 0.94 0.75 0.86
12 A" 264 264 0.92 3.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8261.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8261.7 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/Def2TZVPP
ABC
5.95756 0.14552 0.14205

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.900 -1.588 0.000
C2 0.000 -0.627 0.000
C3 -0.310 0.625 0.000
O4 -0.765 1.695 0.000
H5 1.970 -1.390 0.000
H6 0.612 -2.635 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31702.52233.68121.08791.0862
C21.31701.28952.44452.11252.0998
C32.52231.28951.16283.04253.3882
O43.68122.44451.16284.12274.5441
H51.08792.11253.04254.12271.8424
H61.08622.09983.38824.54411.8424

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.788 C2 C1 H5 122.623
C2 C1 H6 121.508 C2 C3 O4 170.852
H5 C1 H6 115.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.116      
2 C -0.201      
3 C 0.239      
4 O -0.163      
5 H 0.116      
6 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.709 -1.827 0.000 2.502
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.918 -0.883 0.000
y -0.883 -22.451 0.000
z 0.000 0.000 -22.728
Traceless
 xyz
x 0.671 -0.883 0.000
y -0.883 -0.127 0.000
z 0.000 0.000 -0.544
Polar
3z2-r2-1.088
x2-y20.532
xy-0.883
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.259 -2.563 0.000
y -2.563 9.216 0.000
z 0.000 0.000 3.176


<r2> (average value of r2) Å2
<r2> 80.038
(<r2>)1/2 8.946