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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBE1PBE/aug-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 PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-190.503441
Energy at 298.15K 
HF Energy-190.503441
Nuclear repulsion energy88.740284
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 PBE1PBE/aug-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 3087 2969 28.28 227.56 0.10 0.19
2 A1 2340 2250 1014.91 47.85 0.52 0.69
3 A1 1815 1745 36.26 2.43 0.46 0.63
4 A1 1476 1420 1.91 11.24 0.55 0.71
5 A1 938 902 5.70 51.45 0.15 0.26
6 B1 1027 988 24.38 1.69 0.75 0.86
7 B1 656 630 19.42 0.19 0.75 0.86
8 B1 220 212 0.50 1.92 0.75 0.86
9 B2 3157 3036 5.17 138.84 0.75 0.86
10 B2 1063 1022 2.27 0.00 0.75 0.86
11 B2 468 450 8.19 2.85 0.75 0.86
12 B2 119i 115i 14.65 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8064.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 7754.3 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 PBE1PBE/aug-cc-pVTZ
ABC
9.80168 0.14022 0.13824

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.887
H5 0.000 0.924 -2.443
H6 0.000 -0.924 -2.443

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31132.58383.75321.08921.0892
C21.31131.27252.44182.10232.1023
C32.58381.27251.16943.29323.2932
O43.75322.44181.16944.42784.4278
H51.08922.10233.29324.42781.8474
H61.08922.10233.29324.42781.8474

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 121.998
C2 C1 H6 121.998 C2 C3 O4 180.000
H5 C1 H6 116.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.932      
2 C 0.857      
3 C -0.097      
4 O -0.437      
5 H 0.304      
6 H 0.304      


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 -2.785 2.785
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.781 0.000 0.000
y 0.000 -22.502 0.000
z 0.000 0.000 -21.850
Traceless
 xyz
x -0.605 0.000 0.000
y 0.000 -0.187 0.000
z 0.000 0.000 0.792
Polar
3z2-r21.584
x2-y2-0.279
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.758 0.000 0.000
y 0.000 4.241 0.000
z 0.000 0.000 11.157


<r2> (average value of r2) Å2
<r2> 81.942
(<r2>)1/2 9.052

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-190.504067
Energy at 298.15K 
HF Energy-190.504067
Nuclear repulsion energy88.942304
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 PBE1PBE/aug-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' 3171 3048 5.04 121.95 0.71 0.83
2 A' 3094 2975 27.49 189.94 0.11 0.19
3 A' 2269 2181 1032.30 53.34 0.53 0.69
4 A' 1793 1724 12.18 4.50 0.22 0.36
5 A' 1479 1422 1.01 11.45 0.59 0.74
6 A' 1069 1028 17.08 3.04 0.02 0.05
7 A' 958 921 3.33 44.18 0.11 0.21
8 A' 507 488 12.56 4.13 0.74 0.85
9 A' 144 138 22.60 4.77 0.72 0.84
10 A" 1033 993 24.05 1.78 0.75 0.86
11 A" 700 673 14.50 0.29 0.75 0.86
12 A" 264 254 0.79 2.47 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8239.4 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 7922.2 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 PBE1PBE/aug-cc-pVTZ
ABC
5.93494 0.14535 0.14187

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.902 -1.588 0.000
C2 0.000 -0.627 0.000
C3 -0.310 0.625 0.000
O4 -0.767 1.696 0.000
H5 1.972 -1.387 0.000
H6 0.615 -2.637 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31772.52313.68351.08931.0875
C21.31771.29002.44642.11372.1015
C32.52311.29001.16423.04283.3903
O43.68352.44641.16424.12414.5476
H51.08932.11373.04284.12411.8456
H61.08752.10153.39034.54761.8456

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.732 C2 C1 H5 122.554
C2 C1 H6 121.490 C2 C3 O4 170.832
H5 C1 H6 115.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.684      
2 C 0.512      
3 C -0.126      
4 O -0.363      
5 H 0.367      
6 H 0.293      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.709 -1.876 0.000 2.538
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.040 -0.840 0.000
y -0.840 -22.584 0.000
z 0.000 0.000 -22.894
Traceless
 xyz
x 0.699 -0.840 0.000
y -0.840 -0.117 0.000
z 0.000 0.000 -0.582
Polar
3z2-r2-1.164
x2-y20.544
xy-0.840
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.705 -2.474 0.000
y -2.474 9.566 0.000
z 0.000 0.000 3.809


<r2> (average value of r2) Å2
<r2> 80.206
(<r2>)1/2 8.956