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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-190.660369
Energy at 298.15K 
HF Energy-190.660369
Nuclear repulsion energy88.845370
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/Def2TZVPP
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 3105 2966 26.17 202.74 0.11 0.20
2 A1 2351 2246 1075.30 51.03 0.44 0.61
3 A1 1827 1745 39.11 1.13 0.22 0.37
4 A1 1489 1422 1.46 12.29 0.57 0.72
5 A1 940 898 4.37 48.27 0.21 0.34
6 B1 1042 995 24.54 1.67 0.75 0.86
7 B1 662 632 26.37 0.88 0.75 0.86
8 B1 220 210 0.68 2.69 0.75 0.86
9 B2 3181 3038 4.91 118.28 0.75 0.86
10 B2 1075 1027 2.72 0.08 0.75 0.86
11 B2 476 455 12.42 2.93 0.75 0.86
12 B2 114i 109i 17.99 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8126.3 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 7762.2 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/Def2TZVPP
ABC
9.81284 0.14050 0.13851

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.864
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.719
O4 0.000 0.000 1.885
H5 0.000 0.923 -2.439
H6 0.000 -0.923 -2.439

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31002.58303.74941.08731.0873
C21.31001.27302.43942.09832.0983
C32.58301.27301.16643.28953.2895
O43.74942.43941.16644.42124.4212
H51.08732.09833.28954.42121.8464
H61.08732.09833.28954.42121.8464

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 121.885
C2 C1 H6 121.885 C2 C3 O4 180.000
H5 C1 H6 116.229
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.031      
2 C -0.405      
3 C 0.371      
4 O -0.196      
5 H 0.130      
6 H 0.130      


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 -2.735 2.735
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.654 0.000 0.000
y 0.000 -22.404 0.000
z 0.000 0.000 -21.649
Traceless
 xyz
x -0.627 0.000 0.000
y 0.000 -0.252 0.000
z 0.000 0.000 0.879
Polar
3z2-r21.759
x2-y2-0.250
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.097 0.000 0.000
y 0.000 3.606 0.000
z 0.000 0.000 10.881


<r2> (average value of r2) Å2
<r2> 81.711
(<r2>)1/2 9.039

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/Def2TZVPP
 hartrees
Energy at 0K-190.661047
Energy at 298.15K 
HF Energy-190.661047
Nuclear repulsion energy89.083081
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/Def2TZVPP
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' 3190 3047 5.25 109.11 0.71 0.83
2 A' 3109 2969 26.04 163.94 0.12 0.21
3 A' 2273 2171 1101.14 54.48 0.46 0.63
4 A' 1804 1723 11.44 5.24 0.24 0.39
5 A' 1492 1425 0.98 13.65 0.55 0.71
6 A' 1083 1034 20.34 4.88 0.06 0.12
7 A' 962 918 2.58 40.89 0.15 0.26
8 A' 516 493 15.25 5.17 0.65 0.79
9 A' 145 138 25.25 6.01 0.74 0.85
10 A" 1048 1002 24.00 1.98 0.75 0.86
11 A" 709 678 18.70 1.28 0.75 0.86
12 A" 270 257 1.29 3.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8299.0 cm-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 7927.2 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/Def2TZVPP
ABC
5.66001 0.14632 0.14263

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.940 -1.558 0.000
C2 0.000 -0.636 0.000
C3 -0.326 0.615 0.000
O4 -0.797 1.675 0.000
H5 1.999 -1.313 0.000
H6 0.695 -2.616 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31662.51473.67051.08751.0858
C21.31661.29252.44492.11052.0984
C32.51471.29251.16053.02023.3882
O43.67052.44491.16054.09234.5433
H51.08752.11053.02024.09231.8440
H61.08582.09843.38824.54331.8440

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.073 C2 C1 H5 122.489
C2 C1 H6 121.422 C2 C3 O4 170.661
H5 C1 H6 116.089
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.109      
2 C -0.288      
3 C 0.331      
4 O -0.179      
5 H 0.118      
6 H 0.128      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.788 -1.692 0.000 2.462
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.869 -0.932 0.000
y -0.932 -22.579 0.000
z 0.000 0.000 -22.758
Traceless
 xyz
x 0.799 -0.932 0.000
y -0.932 -0.265 0.000
z 0.000 0.000 -0.534
Polar
3z2-r2-1.068
x2-y20.710
xy-0.932
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.418 -2.626 0.000
y -2.626 9.134 0.000
z 0.000 0.000 3.202


<r2> (average value of r2) Å2
<r2> 79.773
(<r2>)1/2 8.932