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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-190.670273
Energy at 298.15K 
HF Energy-190.670273
Nuclear repulsion energy87.952107
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 B3LYPultrafine/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 3065 2973 27.96 220.77 0.11 0.20
2 A1 2330 2260 869.60 26.96 0.35 0.52
3 A1 1800 1746 33.92 0.80 0.52 0.68
4 A1 1459 1415 3.54 16.79 0.53 0.69
5 A1 932 905 7.29 39.64 0.28 0.43
6 B1 1003 973 19.24 0.32 0.75 0.86
7 B1 653 634 19.05 1.41 0.75 0.86
8 B1 231 224 0.14 4.65 0.75 0.86
9 B2 3141 3047 11.62 150.53 0.75 0.86
10 B2 1052 1020 1.29 0.41 0.75 0.86
11 B2 452 439 11.62 2.36 0.75 0.86
12 B2 122i 119i 14.51 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7998.4 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 7758.5 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 B3LYPultrafine/cc-pVDZ
ABC
9.64584 0.13775 0.13581

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

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 0.724
O4 0.000 0.000 1.904
H5 0.000 0.931 -2.466
H6 0.000 -0.931 -2.466

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32232.60603.78631.09951.0995
C21.32231.28372.46402.12212.1221
C32.60601.28371.18033.32383.3238
O43.78632.46401.18034.46904.4690
H51.09952.12213.32384.46901.8623
H61.09952.12213.32384.46901.8623

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 122.125
C2 C1 H6 122.125 C2 C3 O4 180.000
H5 C1 H6 115.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.047      
2 C 0.047      
3 C -0.128      
4 O -0.094      
5 H 0.064      
6 H 0.064      


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 -2.486 2.486
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.361 0.000 0.000
y 0.000 -22.276 0.000
z 0.000 0.000 -21.461
Traceless
 xyz
x -0.493 0.000 0.000
y 0.000 -0.365 0.000
z 0.000 0.000 0.858
Polar
3z2-r21.715
x2-y2-0.085
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.102 0.000 0.000
y 0.000 2.888 0.000
z 0.000 0.000 10.310


<r2> (average value of r2) Å2
<r2> 82.951
(<r2>)1/2 9.108

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-190.671281
Energy at 298.15K 
HF Energy-190.671281
Nuclear repulsion energy88.187139
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 B3LYPultrafine/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' 3160 3065 10.14 132.55 0.69 0.82
2 A' 3077 2985 26.89 173.26 0.12 0.21
3 A' 2230 2163 873.04 33.53 0.38 0.55
4 A' 1767 1714 10.38 1.75 0.50 0.67
5 A' 1460 1416 1.13 18.28 0.56 0.72
6 A' 1058 1027 15.78 5.20 0.13 0.24
7 A' 953 925 3.69 31.47 0.20 0.34
8 A' 498 483 13.24 5.12 0.63 0.77
9 A' 162 157 20.52 6.37 0.75 0.86
10 A" 1010 980 17.46 0.52 0.75 0.86
11 A" 704 683 14.26 2.07 0.75 0.86
12 A" 273 265 1.72 6.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8175.6 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 7930.3 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 B3LYPultrafine/cc-pVDZ
ABC
5.20266 0.14432 0.14043

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.001 -1.532 0.000
C2 0.000 -0.654 0.000
C3 -0.339 0.609 0.000
O4 -0.855 1.664 0.000
H5 2.060 -1.235 0.000
H6 0.808 -2.612 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33142.52603.69541.09941.0973
C21.33141.30822.47042.14022.1182
C32.52601.30821.17383.02603.4196
O43.69542.47041.17384.11084.5878
H51.09942.14023.02604.11081.8607
H61.09732.11823.41964.58781.8607

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.266 C2 C1 H5 123.103
C2 C1 H6 121.116 C2 C3 O4 168.956
H5 C1 H6 115.781
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.072      
2 C -0.197      
3 C 0.113      
4 O -0.090      
5 H 0.048      
6 H 0.053      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.730 -1.432 0.000 2.246
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.705 -0.967 0.000
y -0.967 -22.406 0.000
z 0.000 0.000 -22.485
Traceless
 xyz
x 0.740 -0.967 0.000
y -0.967 -0.311 0.000
z 0.000 0.000 -0.429
Polar
3z2-r2-0.857
x2-y20.701
xy-0.967
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.934 -2.755 0.000
y -2.755 8.300 0.000
z 0.000 0.000 2.162


<r2> (average value of r2) Å2
<r2> 80.676
(<r2>)1/2 8.982