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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**
 hartrees
Energy at 0K-190.541498
Energy at 298.15K 
HF Energy-190.541498
Nuclear repulsion energy87.626656
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 B97D3/6-31G**
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 3020 3020 40.79 217.13 0.11 0.20
2 A1 2285 2285 701.57 22.39 0.36 0.53
3 A1 1758 1758 19.64 2.59 0.40 0.57
4 A1 1464 1464 6.31 19.60 0.51 0.67
5 A1 913 913 7.35 38.34 0.28 0.44
6 B1 973 973 22.12 0.00 0.75 0.86
7 B1 625 625 16.43 1.74 0.75 0.86
8 B1 229 229 0.00 4.43 0.75 0.86
9 B2 3084 3084 22.09 146.54 0.75 0.86
10 B2 1045 1045 0.96 0.57 0.75 0.86
11 B2 414 414 10.19 1.56 0.75 0.86
12 B2 138i 138i 14.37 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7835.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7835.9 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 B97D3/6-31G**
ABC
9.72761 0.13677 0.13487

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.887
C2 0.000 0.000 -0.562
C3 0.000 0.000 0.722
O4 0.000 0.000 1.914
H5 0.000 0.927 -2.474
H6 0.000 -0.927 -2.474

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32552.60933.80101.09721.0972
C21.32551.28382.47552.12512.1251
C32.60931.28381.19183.32773.3277
O43.80102.47551.19184.48454.4845
H51.09722.12513.32774.48451.8545
H61.09722.12513.32774.48451.8545

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 122.320
C2 C1 H6 122.320 C2 C3 O4 180.000
H5 C1 H6 115.361
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.328      
2 C 0.285      
3 C 0.134      
4 O -0.378      
5 H 0.144      
6 H 0.144      


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 -2.622 2.622
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.011 0.000 0.000
y 0.000 -21.920 0.000
z 0.000 0.000 -21.353
Traceless
 xyz
x -0.375 0.000 0.000
y 0.000 -0.237 0.000
z 0.000 0.000 0.612
Polar
3z2-r21.225
x2-y2-0.092
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.910 0.000 0.000
y 0.000 2.813 0.000
z 0.000 0.000 10.349


<r2> (average value of r2) Å2
<r2> 83.243
(<r2>)1/2 9.124

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/6-31G**
 hartrees
Energy at 0K-190.543105
Energy at 298.15K 
HF Energy-190.543105
Nuclear repulsion energy87.860633
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 B97D3/6-31G**
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' 3115 3115 18.49 126.57 0.67 0.80
2 A' 3037 3037 35.27 161.57 0.12 0.22
3 A' 2167 2167 676.68 29.87 0.37 0.54
4 A' 1716 1716 7.06 1.12 0.72 0.83
5 A' 1466 1466 1.68 20.62 0.54 0.70
6 A' 1052 1052 14.08 5.86 0.17 0.30
7 A' 937 937 3.59 29.41 0.20 0.34
8 A' 477 477 10.10 4.69 0.63 0.77
9 A' 183 183 16.31 6.14 0.75 0.86
10 A" 981 981 22.19 0.15 0.75 0.86
11 A" 689 689 10.00 2.45 0.75 0.86
12 A" 266 266 2.76 6.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8043.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8043.2 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 B97D3/6-31G**
ABC
4.83315 0.14439 0.14020

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.059 -1.489 0.000
C2 0.000 -0.671 0.000
C3 -0.348 0.595 0.000
O4 -0.912 1.638 0.000
H5 2.097 -1.135 0.000
H6 0.933 -2.576 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33762.51463.69571.09651.0943
C21.33761.31382.48262.14722.1206
C32.51461.31381.18502.99493.4201
O43.69572.48261.18504.09114.5996
H51.09652.14722.99494.09111.8524
H61.09432.12063.42014.59961.8524

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 143.029 C2 C1 H5 123.493
C2 C1 H6 121.049 C2 C3 O4 166.944
H5 C1 H6 115.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.239      
2 C -0.031      
3 C 0.342      
4 O -0.348      
5 H 0.137      
6 H 0.140      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.849 -1.458 0.000 2.355
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.292 -0.854 0.000
y -0.854 -22.395 0.000
z 0.000 0.000 -22.156
Traceless
 xyz
x 0.984 -0.854 0.000
y -0.854 -0.671 0.000
z 0.000 0.000 -0.313
Polar
3z2-r2-0.625
x2-y21.103
xy-0.854
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.066 -2.855 0.000
y -2.855 8.083 0.000
z 0.000 0.000 1.996


<r2> (average value of r2) Å2
<r2> 80.589
(<r2>)1/2 8.977