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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-190.655301
Energy at 298.15K 
HF Energy-190.655301
Nuclear repulsion energy88.859238
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/daug-cc-pVTZ
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 3102 3102 27.90 211.57 0.10 0.19
2 A1 2347 2347 1098.42 58.65 0.51 0.67
3 A1 1824 1824 41.87 2.91 0.23 0.38
4 A1 1490 1490 1.69 10.88 0.57 0.73
5 A1 940 940 4.38 54.12 0.14 0.25
6 B1 1042 1042 24.80 2.30 0.75 0.86
7 B1 658 658 20.74 0.26 0.75 0.86
8 B1 218 218 0.59 1.96 0.75 0.86
9 B2 3176 3176 4.95 125.66 0.75 0.86
10 B2 1073 1073 2.79 0.01 0.75 0.86
11 B2 472 472 8.80 3.28 0.75 0.86
12 B2 125i 125i 15.39 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8107.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8107.8 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 wB97X-D/daug-cc-pVTZ
ABC
9.82161 0.14057 0.13858

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.864
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.885
H5 0.000 0.923 -2.438
H6 0.000 -0.923 -2.438

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30952.58143.74871.08681.0868
C21.30951.27202.43922.09752.0975
C32.58141.27201.16733.28773.2877
O43.74872.43921.16734.42024.4202
H51.08682.09753.28774.42021.8456
H61.08682.09753.28774.42021.8456

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 121.888
C2 C1 H6 121.888 C2 C3 O4 180.000
H5 C1 H6 116.225
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.001      
2 C 0.707      
3 C 0.899      
4 O -1.273      
5 H 0.334      
6 H 0.334      


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 -2.778 2.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.706 0.000 0.000
y 0.000 -22.410 0.000
z 0.000 0.000 -21.771
Traceless
 xyz
x -0.615 0.000 0.000
y 0.000 -0.172 0.000
z 0.000 0.000 0.787
Polar
3z2-r21.574
x2-y2-0.295
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.817 0.000 0.000
y 0.000 4.271 0.000
z 0.000 0.000 11.148


<r2> (average value of r2) Å2
<r2> 81.714
(<r2>)1/2 9.040

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/daug-cc-pVTZ
 hartrees
Energy at 0K-190.656082
Energy at 298.15K 
HF Energy-190.656082
Nuclear repulsion energy89.092101
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/daug-cc-pVTZ
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' 3185 3185 5.32 111.04 0.71 0.83
2 A' 3106 3106 27.50 173.47 0.10 0.19
3 A' 2267 2267 1126.85 62.70 0.52 0.68
4 A' 1801 1801 11.08 6.87 0.15 0.27
5 A' 1492 1492 1.17 11.58 0.60 0.75
6 A' 1081 1081 22.11 3.45 0.03 0.05
7 A' 961 961 2.41 45.76 0.11 0.19
8 A' 514 514 14.35 4.66 0.75 0.85
9 A' 149 149 25.22 4.97 0.72 0.84
10 A" 1049 1049 24.40 2.36 0.75 0.86
11 A" 708 708 15.21 0.39 0.75 0.86
12 A" 271 271 1.12 2.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8291.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8291.5 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 wB97X-D/daug-cc-pVTZ
ABC
5.64644 0.14641 0.14271

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.942 -1.556 0.000
C2 0.000 -0.636 0.000
C3 -0.326 0.614 0.000
O4 -0.800 1.674 0.000
H5 2.000 -1.307 0.000
H6 0.700 -2.614 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31642.51313.66961.08711.0853
C21.31641.29202.44482.10952.0979
C32.51311.29201.16123.01653.3869
O43.66962.44481.16124.08944.5427
H51.08712.10953.01654.08941.8435
H61.08532.09793.38694.54271.8435

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 148.923 C2 C1 H5 122.439
C2 C1 H6 121.434 C2 C3 O4 170.542
H5 C1 H6 116.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.654      
2 C 0.291      
3 C 0.619      
4 O -1.193      
5 H 0.567      
6 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.777 -1.736 0.000 2.484
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.904 -0.890 0.000
y -0.890 -22.607 0.000
z 0.000 0.000 -22.827
Traceless
 xyz
x 0.813 -0.890 0.000
y -0.890 -0.241 0.000
z 0.000 0.000 -0.572
Polar
3z2-r2-1.144
x2-y20.703
xy-0.890
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.851 -2.503 0.000
y -2.503 9.449 0.000
z 0.000 0.000 3.867


<r2> (average value of r2) Å2
<r2> 79.761
(<r2>)1/2 8.931