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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/aug-cc-pVDZ

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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-190.638463
Energy at 298.15K 
HF Energy-190.638463
Nuclear repulsion energy87.228609
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 BLYP/aug-cc-pVDZ
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 2984 2979 39.71 278.14 0.11 0.20
2 A1 2232 2228 789.37 37.11 0.55 0.71
3 A1 1712 1708 38.39 4.86 0.75 0.85
4 A1 1429 1427 4.63 14.04 0.51 0.68
5 A1 894 892 7.92 50.41 0.17 0.29
6 B1 985 983 23.17 0.83 0.75 0.86
7 B1 581 580 13.36 0.06 0.75 0.86
8 B1 196 195 0.50 2.08 0.75 0.86
9 B2 3050 3044 12.01 184.20 0.75 0.86
10 B2 1021 1019 1.78 0.04 0.75 0.86
11 B2 390 389 3.19 2.51 0.75 0.86
12 B2 215i 215i 14.83 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7629.5 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 7615.0 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 BLYP/aug-cc-pVDZ
ABC
9.58821 0.13552 0.13363

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.897
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.727
O4 0.000 0.000 1.922
H5 0.000 0.934 -2.486
H6 0.000 -0.934 -2.486

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33342.62353.81851.10401.1040
C21.33341.29002.48502.13702.1370
C32.62351.29001.19503.34523.3452
O43.81852.48501.19504.50514.5051
H51.10402.13703.34524.50511.8679
H61.10402.13703.34524.50511.8679

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 122.225
C2 C1 H6 122.225 C2 C3 O4 180.000
H5 C1 H6 115.550
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.790      
2 C 0.171      
3 C 0.378      
4 O -0.327      
5 H -0.506      
6 H -0.506      


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 -2.780 2.780
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.022 0.000 0.000
y 0.000 -22.980 0.000
z 0.000 0.000 -22.666
Traceless
 xyz
x -0.199 0.000 0.000
y 0.000 -0.136 0.000
z 0.000 0.000 0.335
Polar
3z2-r20.670
x2-y2-0.042
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.806 0.000 0.000
y 0.000 4.391 0.000
z 0.000 0.000 11.882


<r2> (average value of r2) Å2
<r2> 84.599
(<r2>)1/2 9.198

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-190.640935
Energy at 298.15K 
HF Energy-190.640935
Nuclear repulsion energy87.517910
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 BLYP/aug-cc-pVDZ
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' 3084 3078 8.67 136.67 0.70 0.82
2 A' 3004 2998 33.48 206.03 0.12 0.22
3 A' 2105 2101 772.45 49.40 0.55 0.71
4 A' 1673 1670 8.42 4.36 0.29 0.45
5 A' 1431 1428 1.37 13.91 0.56 0.72
6 A' 1038 1036 18.97 3.70 0.04 0.07
7 A' 919 917 3.33 40.43 0.10 0.19
8 A' 477 476 8.59 4.82 0.74 0.85
9 A' 192 192 18.91 6.76 0.70 0.82
10 A" 991 989 23.75 1.20 0.75 0.86
11 A" 679 677 7.19 0.18 0.75 0.86
12 A" 266 265 1.73 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7927.8 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 7912.8 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 BLYP/aug-cc-pVDZ
ABC
4.67374 0.14357 0.13929

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.079 -1.482 0.000
C2 0.000 -0.678 0.000
C3 -0.356 0.594 0.000
O4 -0.928 1.635 0.000
H5 2.115 -1.102 0.000
H6 0.970 -2.577 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34482.52293.70601.10341.1009
C21.34481.32092.49192.15672.1322
C32.52291.32091.18742.99663.4369
O43.70602.49191.18744.09184.6194
H51.10342.15672.99664.09181.8672
H61.10092.13223.43694.61941.8672

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 142.314 C2 C1 H5 123.202
C2 C1 H6 121.017 C2 C3 O4 166.877
H5 C1 H6 115.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.690      
2 C 0.522      
3 C 0.200      
4 O -0.285      
5 H -0.589      
6 H -0.538      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.929 -1.495 0.000 2.440
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.413 -0.817 0.000
y -0.817 -23.597 0.000
z 0.000 0.000 -23.201
Traceless
 xyz
x 0.986 -0.817 0.000
y -0.817 -0.790 0.000
z 0.000 0.000 -0.196
Polar
3z2-r2-0.391
x2-y21.184
xy-0.817
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.601 -2.829 0.000
y -2.829 9.465 0.000
z 0.000 0.000 3.937


<r2> (average value of r2) Å2
<r2> 81.721
(<r2>)1/2 9.040