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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B1B95/daug-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/daug-cc-pVDZ
 hartrees
Energy at 0K-190.606270
Energy at 298.15K 
HF Energy-190.606270
Nuclear repulsion energy88.322570
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/daug-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 3103 3103 30.20 233.05 0.10 0.19
2 A1 2352 2352 1004.98 46.92 0.52 0.69
3 A1 1818 1818 41.14 2.66 0.40 0.57
4 A1 1464 1464 2.33 11.38 0.56 0.72
5 A1 938 938 6.23 52.17 0.15 0.26
6 B1 1039 1039 24.14 1.53 0.75 0.86
7 B1 631 631 18.44 0.19 0.75 0.86
8 B1 206 206 0.60 1.99 0.75 0.86
9 B2 3185 3185 6.34 142.78 0.75 0.86
10 B2 1047 1047 2.21 0.00 0.75 0.86
11 B2 446 446 6.82 2.81 0.75 0.86
12 B2 168i 168i 15.40 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8030.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8030.5 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/daug-cc-pVDZ
ABC
9.73365 0.13885 0.13689

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.875
C2 0.000 0.000 -0.557
C3 0.000 0.000 0.722
O4 0.000 0.000 1.896
H5 0.000 0.927 -2.455
H6 0.000 -0.927 -2.455

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31812.59763.77161.09301.0930
C21.31811.27962.45362.11162.1116
C32.59761.27961.17403.30933.3093
O43.77162.45361.17404.44854.4485
H51.09302.11163.30934.44851.8539
H61.09302.11163.30934.44851.8539

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 122.000
C2 C1 H6 122.000 C2 C3 O4 180.000
H5 C1 H6 116.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.785      
2 C -0.275      
3 C 1.222      
4 O -0.576      
5 H -0.578      
6 H -0.578      


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 -2.802 2.802
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.746 0.000 0.000
y 0.000 -22.567 0.000
z 0.000 0.000 -21.905
Traceless
 xyz
x -0.510 0.000 0.000
y 0.000 -0.241 0.000
z 0.000 0.000 0.751
Polar
3z2-r21.503
x2-y2-0.179
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.784 0.000 0.000
y 0.000 4.291 0.000
z 0.000 0.000 11.283


<r2> (average value of r2) Å2
<r2> 82.625
(<r2>)1/2 9.090

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B1B95/daug-cc-pVDZ
 hartrees
Energy at 0K-190.607641
Energy at 298.15K 
HF Energy-190.607641
Nuclear repulsion energy88.603505
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/daug-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' 3005 3005 20.04 0.00 0.32 0.48
2 A' 2254 2254 902.81 445508.10 0.31 0.48
3 A' 1930 1930 82.39 101163.40 0.31 0.48
4 A' 1617 1617 19.27 6820904.00 0.32 0.48
5 A' 1120 1120 3.09 948166.70 0.32 0.48
6 A' 608 608 3.56 981111.80 0.32 0.48
7 A' 2177i 2177i 3.28 8685.01 0.32 0.48
8 A' 32673i 32673i 192.25 0.00 0.26 0.41
9 A' 318420i 318420i 870178.10 0.00 0.37 0.54
10 A" 484 484 0.44 0.00 0.75 0.86
11 A"     28.25 0.00 0.75 0.86
12 A" 22716i 22716i 10.91 0.00 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) -182483.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) -182483.7 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/daug-cc-pVDZ
ABC
5.14394 0.14590 0.14187

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.012 -1.514 0.000
C2 0.000 -0.655 0.000
C3 -0.345 0.602 0.000
O4 -0.862 1.648 0.000
H5 2.057 -1.195 0.000
H6 0.839 -2.591 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32682.51323.67561.09281.0910
C21.32681.30372.45972.12632.1096
C32.51321.30371.16742.99923.4052
O43.67562.45971.16744.07464.5678
H51.09282.12632.99924.07461.8530
H61.09102.10963.40524.56781.8530

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.650 C2 C1 H5 122.701
C2 C1 H6 121.196 C2 C3 O4 169.025
H5 C1 H6 116.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.321      
2 C -0.736      
3 C 1.255      
4 O -0.497      
5 H -0.660      
6 H -0.683      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.876 -1.615 0.000 2.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.973 -0.905 0.000
y -0.905 -22.875 0.000
z 0.000 0.000 -22.908
Traceless
 xyz
x 0.919 -0.905 0.000
y -0.905 -0.434 0.000
z 0.000 0.000 -0.485
Polar
3z2-r2-0.969
x2-y20.902
xy-0.905
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.108 -2.622 0.000
y -2.622 9.280 0.000
z 0.000 0.000 3.845


<r2> (average value of r2) Å2
<r2> 80.218
(<r2>)1/2 8.956