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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/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 B3LYP/6-31+G**
 hartrees
Energy at 0K-190.668869
Energy at 298.15K 
HF Energy-190.668869
Nuclear repulsion energy88.038886
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 B3LYP/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 3086 2976 29.49 216.00 0.13 0.23
2 A1 2317 2234 957.66 49.12 0.48 0.65
3 A1 1790 1726 40.74 3.01 0.63 0.77
4 A1 1487 1433 4.46 14.58 0.64 0.78
5 A1 931 898 7.33 49.79 0.21 0.34
6 B1 1020 983 25.84 1.85 0.75 0.86
7 B1 682 657 25.78 0.83 0.75 0.86
8 B1 243 235 0.24 2.40 0.75 0.86
9 B2 3156 3043 9.37 151.99 0.75 0.86
10 B2 1068 1030 1.98 0.20 0.75 0.86
11 B2 458 442 14.59 2.39 0.75 0.86
12 B2 78 75 18.49 0.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8157.5 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 7865.5 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 B3LYP/6-31+G**
ABC
9.77538 0.13801 0.13609

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.880
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.720
O4 0.000 0.000 1.904
H5 0.000 0.925 -2.460
H6 0.000 -0.925 -2.460

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32092.60023.78411.09191.0919
C21.32091.27942.46332.11422.1142
C32.60021.27941.18393.31233.3123
O43.78412.46331.18394.46134.4613
H51.09192.11423.31234.46131.8499
H61.09192.11423.31234.46131.8499

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 122.101
C2 C1 H6 122.101 C2 C3 O4 180.000
H5 C1 H6 115.797
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.329      
2 C 0.899      
3 C -0.340      
4 O -0.561      
5 H 0.165      
6 H 0.165      


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 -2.980 2.980
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.977 0.000 0.000
y 0.000 -22.741 0.000
z 0.000 0.000 -22.523
Traceless
 xyz
x -0.345 0.000 0.000
y 0.000 0.009 0.000
z 0.000 0.000 0.336
Polar
3z2-r20.672
x2-y2-0.236
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.738 0.000 0.000
y 0.000 3.349 0.000
z 0.000 0.000 11.291


<r2> (average value of r2) Å2
<r2> 83.225
(<r2>)1/2 9.123

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/6-31+G**
 hartrees
Energy at 0K-190.669045
Energy at 298.15K 
HF Energy-190.669045
Nuclear repulsion energy88.195930
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 B3LYP/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' 3175 3062 7.28 128.28 0.70 0.82
2 A' 3095 2984 27.25 173.73 0.16 0.27
3 A' 2229 2149 971.18 54.05 0.53 0.69
4 A' 1768 1704 16.38 5.25 0.22 0.37
5 A' 1491 1437 1.48 15.96 0.65 0.79
6 A' 1068 1030 15.61 5.53 0.10 0.18
7 A' 950 916 3.86 45.44 0.13 0.22
8 A' 464 447 10.89 6.64 0.49 0.66
9 A' 132 127 24.50 9.19 0.66 0.79
10 A" 1023 986 26.49 2.30 0.75 0.86
11 A" 690 665 17.20 1.93 0.75 0.86
12 A" 266 256 1.43 3.63 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8174.8 cm-1
Scaled (by 0.9642) Zero Point Vibrational Energy (zpe) 7882.1 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 B3LYP/6-31+G**
ABC
5.75345 0.14321 0.13973

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.930 -1.587 0.000
C2 0.000 -0.637 0.000
C3 -0.311 0.626 0.000
O4 -0.797 1.700 0.000
H5 2.000 -1.370 0.000
H6 0.659 -2.642 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32932.53673.71221.09211.0895
C21.32931.30032.46842.13022.1109
C32.53671.30031.17843.05353.4089
O43.71222.46841.17844.15244.5793
H51.09212.13023.05354.15241.8484
H61.08952.11093.40894.57931.8484

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.451 C2 C1 H5 122.930
C2 C1 H6 121.231 C2 C3 O4 169.516
H5 C1 H6 115.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.254      
2 C 0.253      
3 C 0.103      
4 O -0.425      
5 H 0.160      
6 H 0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.935 -1.966 0.000 2.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.305 -0.802 0.000
y -0.802 -23.260 0.000
z 0.000 0.000 -23.075
Traceless
 xyz
x 0.862 -0.802 0.000
y -0.802 -0.570 0.000
z 0.000 0.000 -0.293
Polar
3z2-r2-0.585
x2-y20.955
xy-0.802
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.363 -2.798 0.000
y -2.798 9.525 0.000
z 0.000 0.000 3.035


<r2> (average value of r2) Å2
<r2> 81.424
(<r2>)1/2 9.024