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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-188.097880
Energy at 298.15K 
HF Energy-188.097880
Nuclear repulsion energy85.605451
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/STO-3G
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 3185 2947 0.76 98.31 0.13 0.23
2 A1 2294 2123 274.26 17.50 0.34 0.51
3 A1 1762 1630 7.62 3.40 0.71 0.83
4 A1 1558 1442 0.76 24.28 0.67 0.80
5 A1 904 836 0.47 24.70 0.30 0.46
6 B1 958 887 13.37 0.07 0.75 0.86
7 B1 577 534 4.29 1.97 0.75 0.86
8 B1 217 200 0.00 1.82 0.75 0.86
9 B2 3304 3056 2.13 74.77 0.75 0.86
10 B2 1101 1019 1.00 0.00 0.75 0.86
11 B2 329 304 3.38 0.45 0.75 0.86
12 B2 180i 166i 10.29 0.28 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8004.2 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7405.5 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/STO-3G
ABC
9.52920 0.13097 0.12919

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.919
C2 0.000 0.000 -0.581
C3 0.000 0.000 0.718
O4 0.000 0.000 1.967
H5 0.000 0.937 -2.525
H6 0.000 -0.937 -2.525

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33782.63663.88611.11611.1161
C21.33781.29882.54832.15842.1584
C32.63661.29881.24953.37593.3759
O43.88612.54831.24954.58944.5894
H51.11612.15843.37594.58941.8737
H61.11612.15843.37594.58941.8737

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 122.928
C2 C1 H6 122.928 C2 C3 O4 180.000
H5 C1 H6 114.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.110      
2 C -0.080      
3 C 0.110      
4 O -0.099      
5 H 0.089      
6 H 0.089      


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 -1.338 1.338
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.320 0.000 0.000
y 0.000 -20.381 0.000
z 0.000 0.000 -19.570
Traceless
 xyz
x -0.344 0.000 0.000
y 0.000 -0.436 0.000
z 0.000 0.000 0.780
Polar
3z2-r21.560
x2-y20.061
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.673 0.000 0.000
y 0.000 1.185 0.000
z 0.000 0.000 7.464


<r2> (average value of r2) Å2
<r2> 85.229
(<r2>)1/2 9.232

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/STO-3G
 hartrees
Energy at 0K-188.099939
Energy at 298.15K 
HF Energy-188.099939
Nuclear repulsion energy85.654428
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/STO-3G
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' 3340 3090 1.50 66.32 0.68 0.81
2 A' 3206 2966 2.77 76.51 0.13 0.23
3 A' 2120 1961 199.11 21.48 0.34 0.50
4 A' 1728 1599 19.60 1.88 0.63 0.77
5 A' 1544 1428 3.19 24.64 0.65 0.78
6 A' 1087 1006 8.14 1.65 0.21 0.35
7 A' 914 846 0.49 18.54 0.21 0.34
8 A' 399 370 4.26 2.42 0.67 0.80
9 A' 200 185 8.92 2.88 0.72 0.84
10 A" 953 882 15.22 0.19 0.75 0.86
11 A" 683 632 1.42 3.16 0.75 0.86
12 A" 243 225 0.70 2.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8208.8 cm-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 7594.8 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/STO-3G
ABC
4.95938 0.13730 0.13361

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.030 -1.555 0.000
C2 0.000 -0.681 0.000
C3 -0.292 0.625 0.000
O4 -0.924 1.697 0.000
H5 2.104 -1.256 0.000
H6 0.857 -2.653 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.35102.54983.79361.11511.1121
C21.35101.33852.55092.18142.1503
C32.54981.33851.24393.04643.4739
O43.79362.55091.24394.22914.7002
H51.11512.18143.04644.22911.8738
H61.11212.15033.47394.70021.8738

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 142.909 C2 C1 H5 124.123
C2 C1 H6 121.314 C2 C3 O4 162.089
H5 C1 H6 114.563
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.121      
2 C -0.085      
3 C 0.119      
4 O -0.094      
5 H 0.088      
6 H 0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.094 -0.630 0.000 1.262
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.890 -0.771 0.000
y -0.771 -20.403 0.000
z 0.000 0.000 -20.390
Traceless
 xyz
x 0.507 -0.771 0.000
y -0.771 -0.263 0.000
z 0.000 0.000 -0.244
Polar
3z2-r2-0.487
x2-y20.513
xy-0.771
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.813 -2.363 0.000
y -2.363 5.771 0.000
z 0.000 0.000 0.747


<r2> (average value of r2) Å2
<r2> 82.785
(<r2>)1/2 9.099