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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-190.633701
Energy at 298.15K 
HF Energy-190.633701
Nuclear repulsion energy88.746292
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 wB97X-D/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 3096 2961 29.91 192.62 0.13 0.23
2 A1 2370 2267 1041.43 38.94 0.36 0.53
3 A1 1832 1752 34.65 0.19 0.12 0.22
4 A1 1483 1418 1.66 14.61 0.58 0.73
5 A1 941 900 5.19 42.38 0.27 0.42
6 B1 1037 992 23.68 0.95 0.75 0.86
7 B1 669 640 31.76 1.67 0.75 0.86
8 B1 220 211 0.93 4.06 0.75 0.86
9 B2 3172 3034 9.09 125.40 0.75 0.86
10 B2 1071 1025 2.14 0.08 0.75 0.86
11 B2 487 466 18.41 2.55 0.75 0.86
12 B2 106i 101i 20.26 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8136.2 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 7782.2 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 wB97X-D/6-311G**
ABC
9.77293 0.14022 0.13823

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.866
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.719
O4 0.000 0.000 1.887
H5 0.000 0.925 -2.442
H6 0.000 -0.925 -2.442

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31202.58533.75331.08951.0895
C21.31201.27332.44132.10202.1020
C32.58531.27331.16803.29353.2935
O43.75332.44131.16804.42664.4266
H51.08952.10203.29354.42661.8502
H61.08952.10203.29354.42661.8502

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 121.889
C2 C1 H6 121.889 C2 C3 O4 180.000
H5 C1 H6 116.222
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.140      
2 C -0.158      
3 C 0.221      
4 O -0.232      
5 H 0.155      
6 H 0.155      


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 -2.718 2.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.545 0.000 0.000
y 0.000 -22.309 0.000
z 0.000 0.000 -21.442
Traceless
 xyz
x -0.670 0.000 0.000
y 0.000 -0.315 0.000
z 0.000 0.000 0.985
Polar
3z2-r21.970
x2-y2-0.237
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.257 0.000 0.000
y 0.000 2.907 0.000
z 0.000 0.000 10.349


<r2> (average value of r2) Å2
<r2> 81.768
(<r2>)1/2 9.043

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-190.634119
Energy at 298.15K 
HF Energy-190.634119
Nuclear repulsion energy88.911919
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 wB97X-D/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' 3181 3042 9.07 117.70 0.70 0.83
2 A' 3099 2964 29.06 160.57 0.13 0.23
3 A' 2305 2205 1059.49 42.06 0.39 0.56
4 A' 1813 1734 14.25 2.55 0.36 0.53
5 A' 1487 1422 0.91 15.26 0.59 0.75
6 A' 1074 1028 13.86 4.20 0.10 0.18
7 A' 957 915 3.24 36.60 0.22 0.36
8 A' 511 489 17.89 5.03 0.58 0.73
9 A' 125 119 24.04 5.75 0.72 0.84
10 A" 1040 995 24.13 1.16 0.75 0.86
11 A" 707 676 24.88 2.47 0.75 0.86
12 A" 262 250 0.64 5.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8279.8 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 7919.6 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 wB97X-D/6-311G**
ABC
6.22079 0.14464 0.14136

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.858 -1.618 0.000
C2 0.000 -0.619 0.000
C3 -0.298 0.635 0.000
O4 -0.728 1.716 0.000
H5 1.937 -1.463 0.000
H6 0.524 -2.654 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31752.53293.69271.08991.0881
C21.31751.28882.44592.11282.1012
C32.53291.28881.16353.06543.3899
O43.69272.44591.16354.14804.5457
H51.08992.11283.06544.14801.8485
H61.08812.10123.38994.54571.8485

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 152.730 C2 C1 H5 122.430
C2 C1 H6 121.429 C2 C3 O4 171.727
H5 C1 H6 116.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.172      
2 C -0.215      
3 C 0.312      
4 O -0.226      
5 H 0.149      
6 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.684 -1.876 0.000 2.521
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.830 -0.915 0.000
y -0.915 -22.279 0.000
z 0.000 0.000 -22.619
Traceless
 xyz
x 0.619 -0.915 0.000
y -0.915 -0.054 0.000
z 0.000 0.000 -0.565
Polar
3z2-r2-1.130
x2-y20.449
xy-0.915
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.478 -2.570 0.000
y -2.570 8.878 0.000
z 0.000 0.000 2.297


<r2> (average value of r2) Å2
<r2> 80.290
(<r2>)1/2 8.960