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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-190.665105
Energy at 298.15K 
HF Energy-190.665105
Nuclear repulsion energy87.951327
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/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 3087 2960 34.23 210.56 0.11 0.20
2 A1 2324 2228 785.11 28.54 0.35 0.52
3 A1 1793 1719 23.86 1.31 0.46 0.63
4 A1 1502 1440 6.56 18.83 0.51 0.68
5 A1 930 891 7.28 39.57 0.28 0.44
6 B1 1011 969 23.30 0.04 0.75 0.86
7 B1 642 616 19.17 2.10 0.75 0.86
8 B1 233 223 0.03 4.52 0.75 0.86
9 B2 3156 3025 16.95 139.12 0.75 0.86
10 B2 1070 1025 1.46 0.40 0.75 0.86
11 B2 432 414 12.42 1.67 0.75 0.86
12 B2 127i 122i 16.31 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8026.3 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 7694.8 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/6-31G**
ABC
9.79502 0.13775 0.13584

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.881
C2 0.000 0.000 -0.560
C3 0.000 0.000 0.720
O4 0.000 0.000 1.907
H5 0.000 0.924 -2.463
H6 0.000 -0.924 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32112.60093.78781.09181.0918
C21.32111.27982.46672.11522.1152
C32.60091.27981.18683.31393.3139
O43.78782.46671.18684.46604.4660
H51.09182.11523.31394.46601.8481
H61.09182.11523.31394.46601.8481

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 122.185
C2 C1 H6 122.185 C2 C3 O4 180.000
H5 C1 H6 115.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.334      
2 C 0.246      
3 C 0.170      
4 O -0.398      
5 H 0.158      
6 H 0.158      


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 -2.693 2.693
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 1.895 0.000 0.000
y 0.000 2.773 0.000
z 0.000 0.000 10.241


<r2> (average value of r2) Å2
<r2> 82.741
(<r2>)1/2 9.096

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-190.666308
Energy at 298.15K 
HF Energy-190.666308
Nuclear repulsion energy88.161932
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/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' 3179 3048 15.14 124.56 0.67 0.81
2 A' 3100 2972 31.16 161.46 0.12 0.21
3 A' 2215 2124 779.08 34.49 0.36 0.53
4 A' 1759 1687 8.04 1.24 0.60 0.75
5 A' 1505 1443 1.95 20.23 0.54 0.70
6 A' 1074 1029 16.80 5.12 0.18 0.30
7 A' 953 913 3.56 31.49 0.20 0.34
8 A' 486 466 12.28 4.64 0.61 0.76
9 A' 171 164 19.15 5.97 0.75 0.86
10 A" 1018 976 23.50 0.21 0.75 0.86
11 A" 701 672 12.42 2.83 0.75 0.86
12 A" 269 258 2.57 6.43 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8215.0 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 7875.7 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 TPSSh/6-31G**
ABC
5.14033 0.14457 0.14062

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.017 -1.518 0.000
C2 0.000 -0.659 0.000
C3 -0.336 0.605 0.000
O4 -0.875 1.654 0.000
H5 2.064 -1.208 0.000
H6 0.844 -2.594 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33162.51723.69381.09161.0894
C21.33161.30722.47312.13582.1111
C32.51721.30721.18013.00743.4090
O43.69382.47311.18014.10254.5828
H51.09162.13583.00744.10251.8458
H61.08942.11113.40904.58281.8458

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.072 C2 C1 H5 123.319
C2 C1 H6 121.057 C2 C3 O4 167.705
H5 C1 H6 115.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.265      
2 C -0.043      
3 C 0.371      
4 O -0.370      
5 H 0.153      
6 H 0.155      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.862 -1.567 0.000 2.434
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 4.860 -2.799 0.000
y -2.799 8.180 0.000
z 0.000 0.000 1.970


<r2> (average value of r2) Å2
<r2> 80.397
(<r2>)1/2 8.966