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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/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 TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-190.736550
Energy at 298.15K 
HF Energy-190.736550
Nuclear repulsion energy88.443190
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 TPSSh/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 3063 2957 34.08 241.10 0.11 0.19
2 A1 2296 2216 913.04 45.55 0.52 0.68
3 A1 1777 1715 33.51 2.87 0.65 0.79
4 A1 1492 1440 4.03 11.88 0.53 0.69
5 A1 923 891 6.70 50.90 0.15 0.27
6 B1 1022 986 23.26 1.47 0.75 0.86
7 B1 641 619 16.67 0.17 0.75 0.86
8 B1 220 212 0.47 1.88 0.75 0.86
9 B2 3127 3019 8.84 151.22 0.75 0.86
10 B2 1069 1032 2.57 0.01 0.75 0.86
11 B2 446 430 6.16 2.56 0.75 0.86
12 B2 149i 144i 14.93 0.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7963.5 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 7686.3 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 TPSSh/aug-cc-pVTZ
ABC
9.81680 0.13930 0.13735

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.872
C2 0.000 0.000 -0.556
C3 0.000 0.000 0.718
O4 0.000 0.000 1.895
H5 0.000 0.923 -2.450
H6 0.000 -0.923 -2.450

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31572.58953.76631.08951.0895
C21.31571.27372.45062.10742.1074
C32.58951.27371.17693.30003.3000
O43.76632.45061.17694.44214.4421
H51.08952.10743.30004.44211.8460
H61.08952.10743.30004.44211.8460

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 122.092
C2 C1 H6 122.092 C2 C3 O4 180.000
H5 C1 H6 115.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.749      
2 C 0.851      
3 C 0.060      
4 O -0.494      
5 H 0.166      
6 H 0.166      


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 -2.778 2.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.764 0.000 0.000
y 0.000 4.273 0.000
z 0.000 0.000 11.289


<r2> (average value of r2) Å2
<r2> 82.365
(<r2>)1/2 9.076

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/aug-cc-pVTZ
 hartrees
Energy at 0K-190.737781
Energy at 298.15K 
HF Energy-190.737781
Nuclear repulsion energy88.674440
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 TPSSh/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' 3149 3039 7.76 125.08 0.69 0.82
2 A' 3074 2967 31.56 190.65 0.11 0.21
3 A' 2199 2122 916.91 53.09 0.52 0.69
4 A' 1746 1685 8.48 4.47 0.23 0.37
5 A' 1493 1441 1.40 12.39 0.57 0.73
6 A' 1075 1037 20.95 2.68 0.05 0.09
7 A' 945 912 3.18 42.69 0.11 0.19
8 A' 502 485 10.96 4.29 0.74 0.85
9 A' 169 163 22.06 5.63 0.70 0.83
10 A" 1029 993 23.11 1.64 0.75 0.86
11 A" 703 678 10.69 0.29 0.75 0.86
12 A" 271 262 1.31 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8177.0 cm-1
Scaled (by 0.9652) Zero Point Vibrational Energy (zpe) 7892.4 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 TPSSh/aug-cc-pVTZ
ABC
5.30783 0.14587 0.14197

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.993 -1.526 0.000
C2 0.000 -0.649 0.000
C3 -0.335 0.605 0.000
O4 -0.848 1.657 0.000
H5 2.042 -1.233 0.000
H6 0.799 -2.596 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32472.51103.67711.08931.0872
C21.32471.29812.45702.12342.1045
C32.51101.29811.17043.00433.3960
O43.67712.45701.17044.08684.5608
H51.08932.12343.00434.08681.8446
H61.08722.10453.39604.56081.8446

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.417 C2 C1 H5 122.904
C2 C1 H6 121.208 C2 C3 O4 168.926
H5 C1 H6 115.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.457      
2 C 0.440      
3 C 0.035      
4 O -0.409      
5 H 0.219      
6 H 0.173      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.841 -1.660 0.000 2.479
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.048 -2.615 0.000
y -2.615 9.337 0.000
z 0.000 0.000 3.832


<r2> (average value of r2) Å2
<r2> 80.140
(<r2>)1/2 8.952