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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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 PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-190.450839
Energy at 298.15K 
HF Energy-190.450839
Nuclear repulsion energy87.818585
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 PBEPBEultrafine/6-31G(2df,p)
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 2998 2967 31.62 207.56 0.11 0.20
2 A1 2288 2265 676.09 21.84 0.36 0.53
3 A1 1755 1737 17.28 2.61 0.40 0.57
4 A1 1437 1422 3.98 19.23 0.50 0.66
5 A1 910 901 6.03 37.49 0.26 0.41
6 B1 968 958 20.65 0.00 0.75 0.86
7 B1 629 622 13.70 0.55 0.75 0.86
8 B1 217 215 0.08 3.78 0.75 0.86
9 B2 3059 3028 13.26 135.77 0.75 0.86
10 B2 1028 1017 0.76 0.57 0.75 0.86
11 B2 435 431 7.32 1.92 0.75 0.86
12 B2 155i 154i 11.43 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7784.8 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 7704.6 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 PBEPBEultrafine/6-31G(2df,p)
ABC
9.68501 0.13743 0.13550

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.560
C3 0.000 0.000 0.722
O4 0.000 0.000 1.909
H5 0.000 0.929 -2.472
H6 0.000 -0.929 -2.472

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32232.60403.79081.10071.1007
C21.32231.28172.46862.12602.1260
C32.60401.28171.18683.32633.3263
O43.79082.46861.18684.47824.4782
H51.10072.12603.32634.47821.8585
H61.10072.12603.32634.47821.8585

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 122.406
C2 C1 H6 122.406 C2 C3 O4 180.000
H5 C1 H6 115.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.405      
2 C -0.022      
3 C 0.332      
4 O -0.218      
5 H 0.156      
6 H 0.156      


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 -2.419 2.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.102 0.000 0.000
y 0.000 -21.955 0.000
z 0.000 0.000 -21.162
Traceless
 xyz
x -0.544 0.000 0.000
y 0.000 -0.323 0.000
z 0.000 0.000 0.867
Polar
3z2-r21.734
x2-y2-0.147
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.436 0.000 0.000
y 0.000 3.233 0.000
z 0.000 0.000 10.350


<r2> (average value of r2) Å2
<r2> 82.934
(<r2>)1/2 9.107

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-190.451940
Energy at 298.15K 
HF Energy-190.451940
Nuclear repulsion energy88.010908
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 PBEPBEultrafine/6-31G(2df,p)
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' 3083 3051 10.81 119.20 0.69 0.82
2 A' 3011 2980 28.37 164.80 0.12 0.22
3 A' 2207 2184 658.59 28.06 0.35 0.52
4 A' 1730 1712 7.09 1.07 0.74 0.85
5 A' 1436 1421 1.43 18.25 0.53 0.69
6 A' 1034 1024 11.34 3.55 0.15 0.26
7 A' 930 920 3.93 30.89 0.21 0.35
8 A' 486 481 10.17 3.59 0.71 0.83
9 A' 168 166 15.14 4.77 0.73 0.84
10 A" 975 965 20.02 0.05 0.75 0.86
11 A" 685 678 10.05 0.92 0.75 0.86
12 A" 264 262 1.24 5.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8003.8 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 7921.3 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 PBEPBEultrafine/6-31G(2df,p)
ABC
5.64151 0.14289 0.13936

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.941 -1.580 0.000
C2 0.000 -0.639 0.000
C3 -0.316 0.623 0.000
O4 -0.806 1.698 0.000
H5 2.018 -1.357 0.000
H6 0.683 -2.648 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33062.53663.71521.10011.0984
C21.33061.30142.47292.14162.1215
C32.53661.30141.18193.06043.4201
O43.71522.47291.18194.16054.5945
H51.10012.14163.06044.16051.8575
H61.09842.12153.42014.59451.8575

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.055 C2 C1 H5 123.262
C2 C1 H6 121.417 C2 C3 O4 169.541
H5 C1 H6 115.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.349      
2 C -0.134      
3 C 0.382      
4 O -0.203      
5 H 0.151      
6 H 0.153      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.539 -1.594 0.000 2.216
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.439 -0.830 0.000
y -0.830 -21.938 0.000
z 0.000 0.000 -22.187
Traceless
 xyz
x 0.623 -0.830 0.000
y -0.830 -0.124 0.000
z 0.000 0.000 -0.499
Polar
3z2-r2-0.997
x2-y20.498
xy-0.830
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.869 -2.603 0.000
y -2.603 8.608 0.000
z 0.000 0.000 2.481


<r2> (average value of r2) Å2
<r2> 80.996
(<r2>)1/2 9.000