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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-190.486596
Energy at 298.15K 
HF Energy-190.486596
Nuclear repulsion energy87.023540
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 3029 3029 41.06 223.33 0.11 0.20
2 A1 2260 2260 591.54 18.76 0.36 0.53
3 A1 1709 1709 34.03 2.98 0.48 0.65
4 A1 1491 1491 8.16 23.19 0.50 0.67
5 A1 896 896 10.69 38.96 0.29 0.45
6 B1 1000 1000 30.25 0.07 0.75 0.86
7 B1 599 599 14.48 3.52 0.75 0.86
8 B1 230 230 0.01 4.24 0.75 0.86
9 B2 3097 3097 26.63 149.64 0.75 0.86
10 B2 1073 1073 0.50 0.23 0.75 0.86
11 B2 356 356 6.50 1.13 0.75 0.86
12 B2 126i 126i 15.95 0.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7806.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7806.3 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 B97D3/6-31G
ABC
9.76073 0.13508 0.13323

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 -1.896
C2 0.000 0.000 -0.567
C3 0.000 0.000 0.716
O4 0.000 0.000 1.931
H5 0.000 0.926 -2.485
H6 0.000 -0.926 -2.485

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32932.61253.82721.09711.0971
C21.32931.28322.49792.12982.1298
C32.61251.28321.21473.33253.3325
O43.82722.49791.21474.51204.5120
H51.09712.12983.33254.51201.8513
H61.09712.12983.33254.51201.8513

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 122.462
C2 C1 H6 122.462 C2 C3 O4 180.000
H5 C1 H6 115.075
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 -0.306      
2 C 0.238      
3 C 0.036      
4 O -0.319      
5 H 0.176      
6 H 0.176      


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 -3.075 3.075
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.195 0.000 0.000
y 0.000 -22.112 0.000
z 0.000 0.000 -22.341
Traceless
 xyz
x 0.031 0.000 0.000
y 0.000 0.157 0.000
z 0.000 0.000 -0.188
Polar
3z2-r2-0.375
x2-y2-0.084
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.631 0.000 0.000
y 0.000 2.549 0.000
z 0.000 0.000 10.550


<r2> (average value of r2) Å2
<r2> 84.350
(<r2>)1/2 9.184

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/6-31G
 hartrees
Energy at 0K-190.486950
Energy at 298.15K 
HF Energy-190.486950
Nuclear repulsion energy87.071578
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 24.02 146.98 0.67 0.81
2 A' 3037 3037 37.21 196.20 0.12 0.22
3 A' 2195 2195 581.08 22.97 0.39 0.56
4 A' 1703 1703 27.21 2.16 0.59 0.74
5 A' 1493 1493 5.99 23.64 0.52 0.69
6 A' 1070 1070 5.52 2.91 0.25 0.40
7 A' 908 908 7.85 35.37 0.24 0.39
8 A' 410 410 9.17 3.46 0.54 0.70
9 A' 141 141 15.27 4.40 0.73 0.84
10 A" 1002 1002 30.07 0.20 0.75 0.86
11 A" 641 641 12.03 4.22 0.75 0.86
12 A" 246 246 0.51 5.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7980.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7980.4 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 B97D3/6-31G
ABC
7.11983 0.13767 0.13506

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 0.725 -1.729 0.000
C2 0.000 -0.609 0.000
C3 -0.227 0.667 0.000
O4 -0.633 1.809 0.000
H5 1.822 -1.734 0.000
H6 0.254 -2.717 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33462.57853.79021.09751.0945
C21.33461.29582.49962.14182.1240
C32.57851.29581.21233.15683.4185
O43.79022.49961.21234.31084.6129
H51.09752.14183.15684.31081.8511
H61.09452.12403.41854.61291.8511

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 157.193 C2 C1 H5 123.143
C2 C1 H6 121.628 C2 C3 O4 170.539
H5 C1 H6 115.229
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 -0.306      
2 C 0.122      
3 C 0.158      
4 O -0.319      
5 H 0.175      
6 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.511 -2.560 0.000 2.973
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.909 -0.503 0.000
y -0.503 -22.678 0.000
z 0.000 0.000 -22.253
Traceless
 xyz
x 0.557 -0.503 0.000
y -0.503 -0.598 0.000
z 0.000 0.000 0.040
Polar
3z2-r20.081
x2-y20.770
xy-0.503
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.695 -2.426 0.000
y -2.426 9.453 0.000
z 0.000 0.000 1.671


<r2> (average value of r2) Å2
<r2> 83.386
(<r2>)1/2 9.132