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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/aug-cc-pVDZ

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 HF/aug-cc-pVDZ
 hartrees
Energy at 0K-189.562601
Energy at 298.15K 
HF Energy-189.562601
Nuclear repulsion energy89.177040
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 HF/aug-cc-pVDZ
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 3261 2970 29.84 169.26 0.10 0.19
2 A1 2458 2238 1787.87 98.08 0.47 0.64
3 A1 1930 1758 65.46 14.49 0.05 0.10
4 A1 1582 1441 3.00 9.34 0.59 0.74
5 A1 990 902 5.57 68.02 0.16 0.28
6 B1 1147 1045 24.25 6.19 0.75 0.86
7 B1 713 649 36.40 1.04 0.75 0.86
8 B1 219 199 1.17 3.40 0.75 0.86
9 B2 3345 3046 4.52 113.71 0.75 0.86
10 B2 1139 1037 4.85 0.01 0.75 0.86
11 B2 532 484 17.90 5.08 0.75 0.86
12 B2 112i 102i 19.54 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8602.3 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 7833.3 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 HF/aug-cc-pVDZ
ABC
9.84271 0.14130 0.13930

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.862
C2 0.000 0.000 -0.551
C3 0.000 0.000 0.723
O4 0.000 0.000 1.876
H5 0.000 0.922 -2.433
H6 0.000 -0.922 -2.433

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31062.58513.73771.08431.0843
C21.31061.27452.42712.09532.0953
C32.58511.27451.15263.28803.2880
O43.73772.42711.15264.40634.4063
H51.08432.09533.28804.40631.8436
H61.08432.09533.28804.40631.8436

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 121.778
C2 C1 H6 121.778 C2 C3 O4 180.000
H5 C1 H6 116.444
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.386      
2 C 0.390      
3 C 0.049      
4 O -0.490      
5 H -0.168      
6 H -0.168      


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 -3.153 3.153
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.223 0.000 0.000
y 0.000 -22.812 0.000
z 0.000 0.000 -22.308
Traceless
 xyz
x -0.662 0.000 0.000
y 0.000 -0.047 0.000
z 0.000 0.000 0.710
Polar
3z2-r21.419
x2-y2-0.410
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.689 0.000 0.000
y 0.000 4.020 0.000
z 0.000 0.000 11.125


<r2> (average value of r2) Å2
<r2> 81.678
(<r2>)1/2 9.038

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-189.563294
Energy at 298.15K 
HF Energy-189.563294
Nuclear repulsion energy89.487080
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 HF/aug-cc-pVDZ
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' 3348 3049 6.10 99.85 0.72 0.83
2 A' 3263 2971 33.39 131.72 0.11 0.19
3 A' 2347 2137 1895.61 88.41 0.51 0.68
4 A' 1897 1727 9.31 36.39 0.18 0.30
5 A' 1588 1446 2.57 13.27 0.61 0.75
6 A' 1144 1041 49.24 3.15 0.08 0.15
7 A' 1006 917 5.80 55.32 0.09 0.17
8 A' 580 528 32.81 6.89 0.75 0.86
9 A' 124 113 46.21 7.06 0.75 0.85
10 A" 1155 1052 23.69 6.32 0.75 0.86
11 A" 773 704 27.26 1.28 0.75 0.86
12 A" 295 268 2.70 4.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8759.7 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 7976.6 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 HF/aug-cc-pVDZ
ABC
4.97323 0.14899 0.14466

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.034 -1.477 0.000
C2 0.000 -0.658 0.000
C3 -0.367 0.591 0.000
O4 -0.870 1.618 0.000
H5 2.060 -1.124 0.000
H6 0.899 -2.552 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31902.49873.63391.08491.0833
C21.31901.30252.43682.11192.0965
C32.49871.30251.14302.97253.3891
O43.63392.43681.14304.01294.5299
H51.08492.11192.97254.01291.8401
H61.08332.09653.38914.52991.8401

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.772 C2 C1 H5 122.631
C2 C1 H6 121.238 C2 C3 O4 170.319
H5 C1 H6 116.131
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.433      
2 C 0.416      
3 C 0.024      
4 O -0.433      
5 H -0.227      
6 H -0.212      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.153 -1.580 0.000 2.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.152 -1.000 0.000
y -1.000 -23.471 0.000
z 0.000 0.000 -23.435
Traceless
 xyz
x 1.301 -1.000 0.000
y -1.000 -0.678 0.000
z 0.000 0.000 -0.623
Polar
3z2-r2-1.247
x2-y21.320
xy-1.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.110 -2.693 0.000
y -2.693 8.982 0.000
z 0.000 0.000 3.802


<r2> (average value of r2) Å2
<r2> 79.220
(<r2>)1/2 8.901