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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-190.625602
Energy at 298.15K 
HF Energy-190.625602
Nuclear repulsion energy88.566256
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 B3PW91/6-311G*
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 3076 2961 37.56      
2 A1 2346 2258 929.45      
3 A1 1810 1742 29.13      
4 A1 1484 1429 2.89      
5 A1 934 899 6.85      
6 B1 1009 971 25.78      
7 B1 658 634 26.39      
8 B1 220 212 0.74      
9 B2 3145 3027 14.49      
10 B2 1070 1030 1.20      
11 B2 476 459 15.22      
12 B2 116i 112i 18.82      

Unscaled Zero Point Vibrational Energy (zpe) 8055.3 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 7754.8 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 B3PW91/6-311G*
ABC
9.79482 0.13967 0.13771

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.869
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.719
O4 0.000 0.000 1.891
H5 0.000 0.924 -2.450
H6 0.000 -0.924 -2.450

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31472.58833.76031.09161.0916
C21.31471.27362.44562.10912.1091
C32.58831.27361.17213.30153.3015
O43.76032.44561.17214.43884.4388
H51.09162.10913.30154.43881.8481
H61.09162.10913.30154.43881.8481

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 122.170
C2 C1 H6 122.170 C2 C3 O4 180.000
H5 C1 H6 115.659
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.417      
2 C -0.033      
3 C 0.192      
4 O -0.234      
5 H 0.246      
6 H 0.246      


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 -2.706 2.706
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.586 0.000 0.000
y 0.000 -22.289 0.000
z 0.000 0.000 -21.371
Traceless
 xyz
x -0.756 0.000 0.000
y 0.000 -0.310 0.000
z 0.000 0.000 1.066
Polar
3z2-r22.132
x2-y2-0.297
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.206 0.000 0.000
y 0.000 2.897 0.000
z 0.000 0.000 10.335


<r2> (average value of r2) Å2
<r2> 82.031
(<r2>)1/2 9.057

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-190.626150
Energy at 298.15K 
HF Energy-190.626150
Nuclear repulsion energy88.743259
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 B3PW91/6-311G*
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' 3157 3040 14.06      
2 A' 3081 2967 36.76      
3 A' 2278 2193 940.39      
4 A' 1789 1722 12.36      
5 A' 1492 1436 1.08      
6 A' 1076 1036 11.73      
7 A' 952 916 4.38      
8 A' 506 487 15.04      
9 A' 137 132 21.53      
10 A" 1017 979 26.81      
11 A" 700 674 19.90      
12 A" 262 252 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 8222.8 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 7916.1 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 B3PW91/6-311G*
ABC
6.04625 0.14445 0.14108

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.886 -1.603 0.000
C2 0.000 -0.624 0.000
C3 -0.306 0.629 0.000
O4 -0.753 1.708 0.000
H5 1.964 -1.428 0.000
H6 0.581 -2.650 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32092.53123.69481.09201.0900
C21.32091.29022.45042.12222.1077
C32.53121.29021.16743.06383.3973
O43.69482.45041.16744.14914.5575
H51.09202.12223.06384.14911.8453
H61.09002.10773.39734.55751.8453

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.597 C2 C1 H5 122.889
C2 C1 H6 121.620 C2 C3 O4 171.243
H5 C1 H6 115.491
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.426      
2 C -0.129      
3 C 0.293      
4 O -0.227      
5 H 0.242      
6 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.702 -1.839 0.000 2.506
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.763 -0.939 0.000
y -0.939 -22.248 0.000
z 0.000 0.000 -22.669
Traceless
 xyz
x 0.696 -0.939 0.000
y -0.939 -0.032 0.000
z 0.000 0.000 -0.664
Polar
3z2-r2-1.327
x2-y20.485
xy-0.939
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.569 -2.617 0.000
y -2.617 8.754 0.000
z 0.000 0.000 2.256


<r2> (average value of r2) Å2
<r2> 80.422
(<r2>)1/2 8.968