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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-190.602886
Energy at 298.15K 
HF Energy-190.602886
Nuclear repulsion energy88.332516
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 mPW1PW91/6-31G**
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 3116 2965 27.04 193.87 0.11 0.20
2 A1 2372 2257 888.85 31.28 0.35 0.51
3 A1 1834 1746 26.96 0.52 0.56 0.71
4 A1 1492 1420 3.60 17.21 0.52 0.69
5 A1 947 901 6.45 40.20 0.28 0.44
6 B1 1022 973 24.55 0.14 0.75 0.86
7 B1 659 627 23.43 2.28 0.75 0.86
8 B1 235 224 0.04 4.66 0.75 0.86
9 B2 3190 3036 10.80 126.95 0.75 0.86
10 B2 1069 1017 1.21 0.30 0.75 0.86
11 B2 454 432 16.46 1.94 0.75 0.86
12 B2 78i 74i 16.00 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8156.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 7760.9 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 mPW1PW91/6-31G**
ABC
9.80310 0.13893 0.13699

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.873
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.719
O4 0.000 0.000 1.897
H5 0.000 0.924 -2.453
H6 0.000 -0.924 -2.453

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31572.59273.77091.09061.0906
C21.31571.27712.45522.10862.1086
C32.59271.27711.17813.30433.3043
O43.77092.45521.17814.44774.4477
H51.09062.10863.30434.44771.8473
H61.09062.10863.30434.44771.8473

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 122.119
C2 C1 H6 122.119 C2 C3 O4 180.000
H5 C1 H6 115.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.349      
2 C 0.239      
3 C 0.175      
4 O -0.399      
5 H 0.167      
6 H 0.167      


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 -2.731 2.731
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.114 0.000 0.000
y 0.000 -21.902 0.000
z 0.000 0.000 -21.282
Traceless
 xyz
x -0.522 0.000 0.000
y 0.000 -0.204 0.000
z 0.000 0.000 0.726
Polar
3z2-r21.452
x2-y2-0.212
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.888 0.000 0.000
y 0.000 2.737 0.000
z 0.000 0.000 10.130


<r2> (average value of r2) Å2
<r2> 82.169
(<r2>)1/2 9.065

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-190.603256
Energy at 298.15K 
HF Energy-190.603256
Nuclear repulsion energy88.475576
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 mPW1PW91/6-31G**
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' 3204 3049 10.52 119.56 0.70 0.82
2 A' 3123 2972 25.84 161.20 0.11 0.20
3 A' 2298 2186 895.70 35.49 0.36 0.53
4 A' 1813 1725 11.57 1.14 0.62 0.76
5 A' 1496 1424 1.53 18.34 0.55 0.71
6 A' 1071 1019 11.90 4.23 0.15 0.26
7 A' 965 918 4.13 34.10 0.23 0.37
8 A' 485 462 15.90 3.98 0.60 0.75
9 A' 132 126 20.44 5.05 0.74 0.85
10 A" 1026 977 24.34 0.25 0.75 0.86
11 A" 694 661 18.49 2.79 0.75 0.86
12 A" 262 249 1.48 6.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8284.7 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 7882.9 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 mPW1PW91/6-31G**
ABC
6.12305 0.14347 0.14018

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.877 -1.615 0.000
C2 0.000 -0.625 0.000
C3 -0.294 0.636 0.000
O4 -0.751 1.717 0.000
H5 1.955 -1.451 0.000
H6 0.557 -2.656 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32252.53733.70841.09071.0888
C21.32251.29462.45952.12242.1058
C32.53731.29461.17373.06843.3999
O43.70842.45951.17374.16644.5643
H51.09072.12243.06844.16641.8456
H61.08882.10583.39994.56431.8456

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.616 C2 C1 H5 122.881
C2 C1 H6 121.385 C2 C3 O4 170.269
H5 C1 H6 115.733
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.292      
2 C -0.004      
3 C 0.351      
4 O -0.382      
5 H 0.163      
6 H 0.163      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.679 -1.914 0.000 2.546
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.455 -0.819 0.000
y -0.819 -22.001 0.000
z 0.000 0.000 -22.200
Traceless
 xyz
x 0.645 -0.819 0.000
y -0.819 -0.173 0.000
z 0.000 0.000 -0.472
Polar
3z2-r2-0.944
x2-y20.545
xy-0.819
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.289 -2.591 0.000
y -2.591 8.608 0.000
z 0.000 0.000 1.934


<r2> (average value of r2) Å2
<r2> 80.609
(<r2>)1/2 8.978