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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-190.625530
Energy at 298.15K 
HF Energy-190.625530
Nuclear repulsion energy87.271875
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/6-31+G**
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 2994 2978 37.47 243.09 0.13 0.24
2 A1 2236 2224 768.89 39.15 0.51 0.67
3 A1 1719 1709 35.43 5.40 0.75 0.85
4 A1 1450 1443 6.02 16.08 0.63 0.77
5 A1 898 893 8.18 48.03 0.21 0.34
6 B1 975 969 25.48 1.24 0.75 0.86
7 B1 660 657 19.78 0.43 0.75 0.86
8 B1 241 239 0.16 2.15 0.75 0.86
9 B2 3056 3040 14.43 177.36 0.75 0.86
10 B2 1040 1034 1.51 0.38 0.75 0.86
11 B2 429 426 10.06 2.21 0.75 0.86
12 B2 41 40 17.26 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7868.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 7826.8 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/6-31+G**
ABC
9.66358 0.13569 0.13381

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.895
C2 0.000 0.000 -0.564
C3 0.000 0.000 0.723
O4 0.000 0.000 1.922
H5 0.000 0.930 -2.482
H6 0.000 -0.930 -2.482

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33102.61833.81691.09991.0999
C21.33101.28732.48592.13162.1316
C32.61831.28731.19863.33743.3374
O43.81692.48591.19864.50104.5010
H51.09992.13163.33744.50101.8606
H61.09992.13163.33744.50101.8606

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 122.245
C2 C1 H6 122.245 C2 C3 O4 180.000
H5 C1 H6 115.511
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.480      
2 C 1.085      
3 C -0.356      
4 O -0.569      
5 H 0.160      
6 H 0.160      


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 -2.887 2.887
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.086 0.000 0.000
y 0.000 -22.941 0.000
z 0.000 0.000 -22.720
Traceless
 xyz
x -0.255 0.000 0.000
y 0.000 -0.038 0.000
z 0.000 0.000 0.293
Polar
3z2-r20.587
x2-y2-0.145
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.825 0.000 0.000
y 0.000 3.495 0.000
z 0.000 0.000 11.658


<r2> (average value of r2) Å2
<r2> 84.507
(<r2>)1/2 9.193

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-190.626414
Energy at 298.15K 
HF Energy-190.626414
Nuclear repulsion energy87.478078
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/6-31+G**
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' 3089 3073 9.49 134.13 0.69 0.82
2 A' 3011 2995 31.79 183.70 0.17 0.29
3 A' 2118 2107 760.21 48.32 0.55 0.71
4 A' 1684 1675 11.19 4.63 0.30 0.46
5 A' 1453 1445 1.55 17.42 0.64 0.78
6 A' 1044 1038 15.81 6.17 0.11 0.20
7 A' 921 916 3.62 42.38 0.11 0.20
8 A' 453 451 7.30 6.58 0.55 0.71
9 A' 172 171 20.20 9.06 0.73 0.84
10 A" 980 975 26.34 1.73 0.75 0.86
11 A" 678 674 10.09 1.43 0.75 0.86
12 A" 266 265 2.05 3.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7934.7 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 7892.7 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 BLYP/6-31+G**
ABC
4.96090 0.14269 0.13870

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.041 -1.516 0.000
C2 0.000 -0.667 0.000
C3 -0.341 0.604 0.000
O4 -0.897 1.658 0.000
H5 2.090 -1.187 0.000
H6 0.884 -2.601 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34302.53063.71881.09951.0965
C21.34301.31632.49232.15342.1263
C32.53061.31631.19173.01903.4313
O43.71882.49231.19174.12474.6166
H51.09952.15343.01904.12471.8589
H61.09652.12633.43134.61661.8589

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.193 C2 C1 H5 123.375
C2 C1 H6 120.960 C2 C3 O4 167.170
H5 C1 H6 115.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.249      
2 C 0.208      
3 C 0.117      
4 O -0.384      
5 H 0.152      
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
  2.031 -1.656 0.000 2.621
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.386 -0.848 0.000
y -0.848 -23.632 0.000
z 0.000 0.000 -23.232
Traceless
 xyz
x 1.046 -0.848 0.000
y -0.848 -0.822 0.000
z 0.000 0.000 -0.223
Polar
3z2-r2-0.447
x2-y21.245
xy-0.848
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.006 -2.971 0.000
y -2.971 9.399 0.000
z 0.000 0.000 3.213


<r2> (average value of r2) Å2
<r2> 82.018
(<r2>)1/2 9.056