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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: M06-2X/6-311+G(3df,2p)

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 M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.641509
Energy at 298.15K 
HF Energy-190.641509
Nuclear repulsion energy88.871502
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 M06-2X/6-311+G(3df,2p)
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 3105 3105 20.85 190.79 0.11 0.19
2 A1 2354 2354 1135.73 58.78 0.48 0.65
3 A1 1835 1835 35.67 2.25 0.14 0.25
4 A1 1486 1486 2.13 10.67 0.61 0.76
5 A1 943 943 4.94 49.52 0.16 0.28
6 B1 1043 1043 24.49 2.35 0.75 0.86
7 B1 668 668 22.34 0.39 0.75 0.86
8 B1 218 218 0.47 1.91 0.75 0.86
9 B2 3178 3178 2.88 114.35 0.75 0.86
10 B2 1069 1069 2.70 0.01 0.75 0.86
11 B2 487 487 11.23 2.61 0.75 0.86
12 B2 98i 98i 14.23 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8144.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8144.3 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 M06-2X/6-311+G(3df,2p)
ABC
9.81980 0.14053 0.13855

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

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 0.720
O4 0.000 0.000 1.884
H5 0.000 0.923 -2.439
H6 0.000 -0.923 -2.439

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31022.58433.74871.08681.0868
C21.31021.27402.43852.09802.0980
C32.58431.27401.16453.29023.2902
O43.74872.43851.16454.42014.4201
H51.08682.09803.29024.42011.8457
H61.08682.09803.29024.42011.8457

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 121.877
C2 C1 H6 121.877 C2 C3 O4 180.000
H5 C1 H6 116.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.198      
2 C 0.735      
3 C -0.197      
4 O -0.756      
5 H 0.208      
6 H 0.208      


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 -2.804 2.804
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.930 0.000 0.000
y 0.000 -22.645 0.000
z 0.000 0.000 -21.930
Traceless
 xyz
x -0.642 0.000 0.000
y 0.000 -0.215 0.000
z 0.000 0.000 0.858
Polar
3z2-r21.715
x2-y2-0.285
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.600 0.000 0.000
y 0.000 4.075 0.000
z 0.000 0.000 10.936


<r2> (average value of r2) Å2
<r2> 81.861
(<r2>)1/2 9.048

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at M06-2X/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.641843
Energy at 298.15K 
HF Energy-190.641843
Nuclear repulsion energy89.055749
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 M06-2X/6-311+G(3df,2p)
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' 3186 3186 3.38 104.69 0.71 0.83
2 A' 3109 3109 21.37 162.82 0.11 0.19
3 A' 2295 2295 1173.68 60.67 0.50 0.67
4 A' 1817 1817 13.61 5.61 0.14 0.24
5 A' 1490 1490 1.17 10.78 0.64 0.78
6 A' 1076 1076 17.39 2.93 0.05 0.09
7 A' 960 960 2.91 44.25 0.13 0.22
8 A' 512 512 15.27 3.99 0.75 0.86
9 A' 119 119 23.39 4.01 0.75 0.85
10 A" 1049 1049 23.88 2.28 0.75 0.86
11 A" 702 702 17.99 0.57 0.75 0.86
12 A" 258 258 0.55 2.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8286.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8286.8 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 M06-2X/6-311+G(3df,2p)
ABC
6.37704 0.14481 0.14160

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.838 -1.629 0.000
C2 0.000 -0.615 0.000
C3 -0.291 0.640 0.000
O4 -0.711 1.721 0.000
H5 1.916 -1.489 0.000
H6 0.487 -2.656 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31502.53393.69041.08701.0856
C21.31501.28842.44212.10592.0981
C32.53391.28841.15993.06653.3864
O43.69042.44211.15994.14784.5381
H51.08702.10593.06654.14781.8446
H61.08562.09813.38644.53811.8446

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 153.468 C2 C1 H5 122.217
C2 C1 H6 121.560 C2 C3 O4 171.866
H5 C1 H6 116.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.308      
2 C 0.092      
3 C 0.536      
4 O -0.724      
5 H 0.206      
6 H 0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.615 -2.022 0.000 2.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.219 -0.813 0.000
y -0.813 -22.570 0.000
z 0.000 0.000 -23.039
Traceless
 xyz
x 0.586 -0.813 0.000
y -0.813 0.059 0.000
z 0.000 0.000 -0.645
Polar
3z2-r2-1.290
x2-y20.351
xy-0.813
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.335 -2.346 0.000
y -2.346 9.618 0.000
z 0.000 0.000 3.665


<r2> (average value of r2) Å2
<r2> 80.403
(<r2>)1/2 8.967