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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/Def2TZVPP
 hartrees
Energy at 0K-190.514459
Energy at 298.15K 
HF Energy-190.514459
Nuclear repulsion energy87.939117
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 PBEPBEultrafine/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 2993 2993 34.60 249.15 0.12 0.21
2 A1 2257 2257 757.29 29.56 0.48 0.65
3 A1 1742 1742 28.16 2.95 0.67 0.80
4 A1 1433 1433 2.75 15.90 0.51 0.67
5 A1 905 905 6.42 43.80 0.21 0.35
6 B1 975 975 23.90 0.35 0.75 0.86
7 B1 624 624 16.92 0.35 0.75 0.86
8 B1 218 218 0.42 2.42 0.75 0.86
9 B2 3056 3056 9.63 150.35 0.75 0.86
10 B2 1030 1030 1.34 0.44 0.75 0.86
11 B2 429 429 6.21 2.29 0.75 0.86
12 B2 140i 140i 14.99 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7760.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7760.0 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 PBEPBEultrafine/Def2TZVPP
ABC
9.68827 0.13776 0.13583

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.881
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.722
O4 0.000 0.000 1.906
H5 0.000 0.929 -2.466
H6 0.000 -0.929 -2.466

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32172.60283.78681.09761.0976
C21.32171.28102.46512.12052.1205
C32.60281.28101.18413.31983.3198
O43.78682.46511.18414.46894.4689
H51.09762.12053.31984.46891.8582
H61.09762.12053.31984.46891.8582

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 122.168
C2 C1 H6 122.168 C2 C3 O4 180.000
H5 C1 H6 115.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.101      
2 C -0.202      
3 C 0.190      
4 O -0.142      
5 H 0.127      
6 H 0.127      


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 -2.615 2.615
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.788 0.000 0.000
y 0.000 -22.643 0.000
z 0.000 0.000 -21.798
Traceless
 xyz
x -0.567 0.000 0.000
y 0.000 -0.350 0.000
z 0.000 0.000 0.918
Polar
3z2-r21.835
x2-y2-0.145
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.144 0.000 0.000
y 0.000 3.754 0.000
z 0.000 0.000 11.189


<r2> (average value of r2) Å2
<r2> 83.168
(<r2>)1/2 9.120

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBEultrafine/Def2TZVPP
 hartrees
Energy at 0K-190.515558
Energy at 298.15K 
HF Energy-190.515558
Nuclear repulsion energy88.177481
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 PBEPBEultrafine/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' 3080 3080 7.96 130.51 0.70 0.82
2 A' 3006 3006 31.22 195.57 0.12 0.22
3 A' 2168 2168 749.89 37.21 0.48 0.65
4 A' 1712 1712 9.07 2.14 0.58 0.73
5 A' 1435 1435 0.91 15.85 0.51 0.68
6 A' 1039 1039 13.68 4.99 0.08 0.16
7 A' 928 928 3.78 36.23 0.15 0.26
8 A' 482 482 8.61 4.57 0.69 0.81
9 A' 166 166 18.69 6.26 0.75 0.85
10 A" 983 983 23.85 0.64 0.75 0.86
11 A" 681 681 10.55 0.61 0.75 0.86
12 A" 263 263 1.16 3.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7971.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7971.6 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 PBEPBEultrafine/Def2TZVPP
ABC
5.36816 0.14402 0.14026

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.980 -1.548 0.000
C2 0.000 -0.648 0.000
C3 -0.330 0.612 0.000
O4 -0.838 1.675 0.000
H5 2.042 -1.273 0.000
H6 0.766 -2.622 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33022.52633.70071.09721.0951
C21.33021.30302.47022.13562.1169
C32.52631.30301.17833.03013.4147
O43.70072.47021.17834.12194.5868
H51.09722.13563.03014.12191.8570
H61.09512.11693.41474.58681.8570

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.219 C2 C1 H5 122.945
C2 C1 H6 121.273 C2 C3 O4 169.103
H5 C1 H6 115.782
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.134      
2 C -0.144      
3 C 0.165      
4 O -0.129      
5 H 0.117      
6 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.738 -1.603 0.000 2.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.064 -0.932 0.000
y -0.932 -22.738 0.000
z 0.000 0.000 -22.905
Traceless
 xyz
x 0.758 -0.932 0.000
y -0.932 -0.254 0.000
z 0.000 0.000 -0.504
Polar
3z2-r2-1.009
x2-y20.674
xy-0.932
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.706 -2.725 0.000
y -2.725 9.224 0.000
z 0.000 0.000 3.258


<r2> (average value of r2) Å2
<r2> 80.984
(<r2>)1/2 8.999