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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B1B95/aug-cc-pVDZ

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 B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-190.605364
Energy at 298.15K 
HF Energy-190.605364
Nuclear repulsion energy88.299309
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 B1B95/aug-cc-pVDZ
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 2975 29.96 233.03 0.10 0.19
2 A1 2353 2254 1008.92 47.75 0.51 0.67
3 A1 1818 1741 41.99 2.36 0.45 0.62
4 A1 1464 1402 2.34 11.61 0.55 0.71
5 A1 939 899 6.35 51.35 0.16 0.28
6 B1 1029 986 24.15 1.40 0.75 0.86
7 B1 630 603 18.39 0.18 0.75 0.86
8 B1 204 195 0.57 1.99 0.75 0.86
9 B2 3186 3052 6.17 142.11 0.75 0.86
10 B2 1047 1003 2.20 0.00 0.75 0.86
11 B2 444 426 6.91 2.81 0.75 0.86
12 B2 169i 162i 15.44 0.14 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8024.2 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 7686.4 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 B1B95/aug-cc-pVDZ
ABC
9.71951 0.13878 0.13682

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.876
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.723
O4 0.000 0.000 1.897
H5 0.000 0.928 -2.455
H6 0.000 -0.928 -2.455

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31822.59833.77251.09361.0936
C21.31821.28002.45432.11212.1121
C32.59831.28001.17423.31023.3102
O43.77252.45431.17424.44964.4496
H51.09362.11213.31024.44961.8552
H61.09362.11213.31024.44961.8552

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 121.984
C2 C1 H6 121.984 C2 C3 O4 180.000
H5 C1 H6 116.032
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.483      
2 C 0.282      
3 C 0.277      
4 O -0.392      
5 H -0.325      
6 H -0.325      


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 -2.814 2.814
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.745 0.000 0.000
y 0.000 -22.546 0.000
z 0.000 0.000 -21.983
Traceless
 xyz
x -0.481 0.000 0.000
y 0.000 -0.181 0.000
z 0.000 0.000 0.662
Polar
3z2-r21.324
x2-y2-0.199
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.659 0.000 0.000
y 0.000 4.164 0.000
z 0.000 0.000 11.245


<r2> (average value of r2) Å2
<r2> 82.671
(<r2>)1/2 9.092

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B1B95/aug-cc-pVDZ
 hartrees
Energy at 0K-190.606755
Energy at 298.15K 
HF Energy-190.606755
Nuclear repulsion energy88.588365
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 B1B95/aug-cc-pVDZ
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' 3203 3068 5.76 117.65 0.72 0.83
2 A' 3116 2985 28.10 182.39 0.11 0.19
3 A' 2250 2155 1025.60 54.26 0.53 0.70
4 A' 1785 1710 9.87 6.22 0.18 0.30
5 A' 1468 1406 1.13 11.94 0.60 0.75
6 A' 1061 1017 22.08 4.89 0.02 0.04
7 A' 963 922 3.15 41.07 0.11 0.20
8 A' 507 485 12.72 4.43 0.75 0.86
9 A' 166 159 23.24 5.81 0.72 0.84
10 A" 1035 992 23.99 1.61 0.75 0.86
11 A" 702 673 12.10 0.34 0.75 0.86
12 A" 270 259 1.70 2.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8262.8 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 7914.9 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 B1B95/aug-cc-pVDZ
ABC
5.08936 0.14599 0.14192

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.019 -1.508 0.000
C2 0.000 -0.657 0.000
C3 -0.347 0.600 0.000
O4 -0.868 1.645 0.000
H5 2.062 -1.180 0.000
H6 0.855 -2.587 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32702.51173.67421.09361.0917
C21.32701.30472.46052.12742.1106
C32.51171.30471.16742.99573.4065
O43.67422.46051.16744.07054.5693
H51.09362.12742.99574.07051.8538
H61.09172.11063.40654.56931.8538

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.274 C2 C1 H5 122.727
C2 C1 H6 121.220 C2 C3 O4 168.897
H5 C1 H6 116.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.432      
2 C 0.475      
3 C 0.215      
4 O -0.350      
5 H -0.408      
6 H -0.364      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.893 -1.606 0.000 2.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.965 -0.872 0.000
y -0.872 -22.942 0.000
z 0.000 0.000 -22.910
Traceless
 xyz
x 0.961 -0.872 0.000
y -0.872 -0.505 0.000
z 0.000 0.000 -0.456
Polar
3z2-r2-0.913
x2-y20.977
xy-0.872
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.071 -2.658 0.000
y -2.658 9.202 0.000
z 0.000 0.000 3.759


<r2> (average value of r2) Å2
<r2> 80.209
(<r2>)1/2 8.956