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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-190.468842
Energy at 298.15K 
HF Energy-190.276223
Nuclear repulsion energy87.968105
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 B2PLYP=FULLultrafine/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 3127 2966 30.35 192.60 0.11 0.20
2 A1 2330 2210 764.41 28.94 0.34 0.51
3 A1 1794 1702 19.11 3.56 0.41 0.58
4 A1 1521 1443 6.53 18.43 0.51 0.68
5 A1 930 883 5.93 40.94 0.28 0.44
6 B1 1021 969 22.56 0.04 0.75 0.86
7 B1 648 614 19.60 2.01 0.75 0.86
8 B1 235 223 0.01 4.28 0.75 0.86
9 B2 3195 3031 14.46 126.81 0.75 0.86
10 B2 1089 1033 1.32 0.36 0.75 0.86
11 B2 443 420 13.84 1.58 0.75 0.86
12 B2 112i 106i 15.38 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8110.5 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 7694.5 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 B2PLYP=FULLultrafine/6-31G*
ABC
9.84245 0.13780 0.13589

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.880
C2 0.000 0.000 -0.560
C3 0.000 0.000 0.719
O4 0.000 0.000 1.907
H5 0.000 0.922 -2.463
H6 0.000 -0.922 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32082.59963.78711.09061.0906
C21.32081.27882.46632.11512.1151
C32.59961.27881.18753.31333.3133
O43.78712.46631.18754.46624.4662
H51.09062.11513.31334.46621.8436
H61.09062.11513.31334.46621.8436

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 122.306
C2 C1 H6 122.306 C2 C3 O4 180.000
H5 C1 H6 115.387
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.420      
2 C 0.257      
3 C 0.159      
4 O -0.369      
5 H 0.186      
6 H 0.186      


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 -2.688 2.688
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.233 0.000 0.000
y 0.000 -22.136 0.000
z 0.000 0.000 -21.657
Traceless
 xyz
x -0.336 0.000 0.000
y 0.000 -0.191 0.000
z 0.000 0.000 0.527
Polar
3z2-r21.054
x2-y2-0.097
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.843 0.000 0.000
y 0.000 2.720 0.000
z 0.000 0.000 10.249


<r2> (average value of r2) Å2
<r2> 82.854
(<r2>)1/2 9.102

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-190.470007
Energy at 298.15K 
HF Energy-190.275762
Nuclear repulsion energy88.187731
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 B2PLYP=FULLultrafine/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' 3217 3052 13.25 114.70 0.66 0.80
2 A' 3138 2977 27.58 144.05 0.12 0.22
3 A' 2215 2102 751.44 37.50 0.36 0.53
4 A' 1760 1669 7.17 1.33 0.75 0.85
5 A' 1523 1445 1.93 19.48 0.54 0.70
6 A' 1093 1037 17.34 4.99 0.16 0.28
7 A' 954 905 2.65 33.45 0.21 0.34
8 A' 491 466 13.06 4.51 0.61 0.76
9 A' 170 161 19.52 5.59 0.75 0.86
10 A" 1024 972 23.02 0.19 0.75 0.86
11 A" 702 666 12.55 2.68 0.75 0.86
12 A" 273 259 3.07 6.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8280.5 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 7855.7 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 B2PLYP=FULLultrafine/6-31G*
ABC
4.99162 0.14503 0.14093

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.037 -1.500 0.000
C2 0.000 -0.665 0.000
C3 -0.347 0.596 0.000
O4 -0.889 1.645 0.000
H5 2.076 -1.167 0.000
H6 0.892 -2.578 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33182.51153.68761.09051.0882
C21.33181.30742.47442.13592.1113
C32.51151.30741.18062.99633.4073
O43.68762.47441.18064.08634.5831
H51.09052.13592.99634.08631.8418
H61.08822.11133.40734.58311.8418

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.210 C2 C1 H5 123.411
C2 C1 H6 121.165 C2 C3 O4 168.011
H5 C1 H6 115.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.337      
2 C -0.028      
3 C 0.345      
4 O -0.345      
5 H 0.182      
6 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.876 -1.495 0.000 2.399
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.509 -0.868 -0.001
y -0.868 -22.663 0.003
z -0.001 0.003 -22.362
Traceless
 xyz
x 1.003 -0.868 -0.001
y -0.868 -0.727 0.003
z -0.001 0.003 -0.276
Polar
3z2-r2-0.552
x2-y21.154
xy-0.868
xz-0.001
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.888 -2.855 0.000
y -2.855 8.119 0.000
z 0.000 0.000 1.917


<r2> (average value of r2) Å2
<r2> 80.382
(<r2>)1/2 8.966