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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/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 wB97X-D/6-311G*
 hartrees
Energy at 0K-190.630437
Energy at 298.15K 
HF Energy-190.630437
Nuclear repulsion energy88.739669
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 wB97X-D/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 3098 3098 35.46 185.34 0.13 0.23
2 A1 2371 2371 1048.18 38.33 0.36 0.53
3 A1 1834 1834 33.19 0.18 0.26 0.42
4 A1 1495 1495 2.14 15.21 0.57 0.72
5 A1 941 941 5.32 42.15 0.27 0.42
6 B1 1030 1030 25.40 0.89 0.75 0.86
7 B1 667 667 31.00 1.70 0.75 0.86
8 B1 219 219 0.91 4.21 0.75 0.86
9 B2 3174 3174 12.28 123.69 0.75 0.86
10 B2 1080 1080 1.86 0.11 0.75 0.86
11 B2 487 487 18.21 2.52 0.75 0.86
12 B2 112i 112i 20.15 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8141.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8141.4 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 wB97X-D/6-311G*
ABC
9.78550 0.14019 0.13821

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

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 -0.554
C3 0.000 0.000 0.719
O4 0.000 0.000 1.887
H5 0.000 0.924 -2.444
H6 0.000 -0.924 -2.444

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31222.58553.75341.08991.0899
C21.31221.27332.44122.10352.1035
C32.58551.27331.16793.29513.2951
O43.75342.44121.16794.42824.4282
H51.08992.10353.29514.42821.8490
H61.08992.10353.29514.42821.8490

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 121.984
C2 C1 H6 121.984 C2 C3 O4 180.000
H5 C1 H6 116.033
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.410      
2 C -0.071      
3 C 0.220      
4 O -0.233      
5 H 0.247      
6 H 0.247      


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 -2.730 2.730
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.616 0.000 0.000
y 0.000 -22.288 0.000
z 0.000 0.000 -21.412
Traceless
 xyz
x -0.766 0.000 0.000
y 0.000 -0.274 0.000
z 0.000 0.000 1.040
Polar
3z2-r22.080
x2-y2-0.328
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.204 0.000 0.000
y 0.000 2.885 0.000
z 0.000 0.000 10.324


<r2> (average value of r2) Å2
<r2> 81.790
(<r2>)1/2 9.044

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/6-311G*
 hartrees
Energy at 0K-190.630925
Energy at 298.15K 
HF Energy-190.630925
Nuclear repulsion energy88.920595
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 wB97X-D/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' 3183 3183 12.59 116.02 0.70 0.82
2 A' 3102 3102 34.89 153.24 0.14 0.24
3 A' 2302 2302 1066.09 41.43 0.39 0.56
4 A' 1814 1814 12.87 2.50 0.37 0.54
5 A' 1501 1501 0.90 15.84 0.59 0.74
6 A' 1085 1085 14.51 4.17 0.11 0.19
7 A' 958 958 3.24 36.21 0.21 0.35
8 A' 514 514 17.86 5.12 0.57 0.73
9 A' 128 128 24.17 5.95 0.72 0.84
10 A" 1036 1036 26.58 1.11 0.75 0.86
11 A" 708 708 23.85 2.50 0.75 0.86
12 A" 265 265 0.84 5.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8297.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8297.4 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 wB97X-D/6-311G*
ABC
6.04912 0.14498 0.14159

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.884 -1.601 0.000
C2 0.000 -0.623 0.000
C3 -0.308 0.629 0.000
O4 -0.749 1.705 0.000
H5 1.959 -1.421 0.000
H6 0.577 -2.646 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31812.52883.68781.09041.0886
C21.31811.28982.44622.11562.1030
C32.52881.28981.16313.05683.3922
O43.68782.44621.16314.13654.5485
H51.09042.11563.05684.13651.8467
H61.08862.10303.39224.54851.8467

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.692 C2 C1 H5 122.606
C2 C1 H6 121.513 C2 C3 O4 171.490
H5 C1 H6 115.881
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.424      
2 C -0.148      
3 C 0.308      
4 O -0.226      
5 H 0.242      
6 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.728 -1.829 0.000 2.516
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.767 -0.939 0.000
y -0.939 -22.313 0.000
z 0.000 0.000 -22.697
Traceless
 xyz
x 0.738 -0.939 0.000
y -0.939 -0.082 0.000
z 0.000 0.000 -0.656
Polar
3z2-r2-1.312
x2-y20.546
xy-0.939
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.548 -2.614 0.000
y -2.614 8.765 0.000
z 0.000 0.000 2.250


<r2> (average value of r2) Å2
<r2> 80.194
(<r2>)1/2 8.955