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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP/6-31G

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 B2PLYP/6-31G
 hartrees
Energy at 0K-190.348158
Energy at 298.15K 
HF Energy-190.207744
Nuclear repulsion energy87.196137
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 B2PLYP/6-31G
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 3117 3117 29.70 204.67 0.11 0.20
2 A1 2283 2283 620.29 24.68 0.34 0.51
3 A1 1727 1727 35.12 4.51 0.48 0.65
4 A1 1531 1531 9.35 22.29 0.51 0.68
5 A1 904 904 8.73 42.57 0.29 0.45
6 B1 1046 1046 28.74 0.18 0.75 0.86
7 B1 588 588 17.15 3.76 0.75 0.86
8 B1 222 222 0.05 4.32 0.75 0.86
9 B2 3190 3190 17.39 132.08 0.75 0.86
10 B2 1108 1108 0.90 0.10 0.75 0.86
11 B2 359 359 7.68 1.02 0.75 0.86
12 B2 156i 156i 19.12 0.41 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7958.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7958.6 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 B2PLYP/6-31G
ABC
9.85937 0.13555 0.13371

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.893
C2 0.000 0.000 -0.566
C3 0.000 0.000 0.715
O4 0.000 0.000 1.928
H5 0.000 0.921 -2.478
H6 0.000 -0.921 -2.478

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32732.60823.82121.09081.0908
C21.32731.28082.49392.12202.1220
C32.60821.28081.21303.32273.3227
O43.82122.49391.21304.50084.5008
H51.09082.12203.32274.50081.8420
H61.09082.12203.32274.50081.8420

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 122.394
C2 C1 H6 122.394 C2 C3 O4 180.000
H5 C1 H6 115.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.258      
2 C 0.169      
3 C 0.066      
4 O -0.319      
5 H 0.171      
6 H 0.171      


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 -3.110 3.110
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.480 0.000 0.000
y 0.000 -22.431 0.000
z 0.000 0.000 -22.893
Traceless
 xyz
x 0.182 0.000 0.000
y 0.000 0.256 0.000
z 0.000 0.000 -0.438
Polar
3z2-r2-0.876
x2-y2-0.049
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.589 0.000 0.000
y 0.000 2.489 0.000
z 0.000 0.000 10.594


<r2> (average value of r2) Å2
<r2> 84.310
(<r2>)1/2 9.182

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-190.348606
Energy at 298.15K 
HF Energy-190.206780
Nuclear repulsion energy87.229912
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 B2PLYP/6-31G
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' 3201 3201 16.07 131.83 0.68 0.81
2 A' 3121 3121 27.35 180.35 0.12 0.21
3 A' 2221 2221 615.48 29.73 0.37 0.54
4 A' 1724 1724 29.34 3.57 0.55 0.71
5 A' 1531 1531 7.08 22.67 0.53 0.69
6 A' 1100 1100 7.19 2.44 0.21 0.34
7 A' 914 914 5.92 39.32 0.25 0.40
8 A' 427 427 12.64 3.51 0.56 0.71
9 A' 152 152 17.11 3.69 0.70 0.83
10 A" 1037 1037 28.82 0.30 0.75 0.86
11 A" 644 644 14.55 4.71 0.75 0.86
12 A" 246 246 0.52 4.99 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8158.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8158.2 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 B2PLYP/6-31G
ABC
7.34820 0.13788 0.13534

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.696 -1.740 0.000
C2 0.000 -0.605 0.000
C3 -0.220 0.670 0.000
O4 -0.607 1.817 0.000
H5 1.787 -1.769 0.000
H6 0.205 -2.712 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33192.57793.78791.09161.0887
C21.33191.29302.49612.13292.1172
C32.57791.29301.21063.15783.4081
O43.78792.49611.21064.31094.6007
H51.09162.13293.15784.31091.8421
H61.08872.11723.40814.60071.8421

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 158.262 C2 C1 H5 122.999
C2 C1 H6 121.683 C2 C3 O4 171.132
H5 C1 H6 115.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.280      
2 C 0.089      
3 C 0.173      
4 O -0.321      
5 H 0.172      
6 H 0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.489 -2.602 0.000 2.998
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.255 -0.454 -0.001
y -0.454 -23.151 0.003
z -0.001 0.003 -22.529
Traceless
 xyz
x 0.584 -0.454 -0.001
y -0.454 -0.758 0.003
z -0.001 0.003 0.174
Polar
3z2-r20.348
x2-y20.895
xy-0.454
xz-0.001
yz0.003


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.545 -2.374 0.000
y -2.374 9.599 -0.000
z 0.000 -0.000 1.622


<r2> (average value of r2) Å2
<r2> 83.457
(<r2>)1/2 9.135