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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
1 2 no CS (bent) 1A'

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at B3LYPultrafine/3-21G
 hartrees
Energy at 0K-189.608825
Energy at 298.15K 
HF Energy-189.608825
Nuclear repulsion energy87.950151
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 B3LYPultrafine/3-21G
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 3075 2967 23.71 173.18 0.11 0.19
2 A1 2335 2253 621.96 20.60 0.35 0.52
3 A1 1778 1716 25.32 1.19 0.60 0.75
4 A1 1532 1478 4.79 20.19 0.55 0.71
5 A1 932 900 6.14 35.36 0.30 0.46
6 B1 1029 993 25.55 0.36 0.75 0.86
7 B1 768 741 23.82 3.86 0.75 0.86
8 B1 242 233 0.61 5.20 0.75 0.86
9 B2 3137 3027 14.37 120.75 0.75 0.86
10 B2 1106 1067 0.79 0.08 0.75 0.86
11 B2 529 511 19.35 1.49 0.75 0.86
12 B2 68 66 14.52 0.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8265.3 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7975.2 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 B3LYPultrafine/3-21G
ABC
9.81579 0.13807 0.13616

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

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 -0.561
C3 0.000 0.000 0.710
O4 0.000 0.000 1.909
H5 0.000 0.923 -2.459
H6 0.000 -0.923 -2.459

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31472.58523.78491.09211.0921
C21.31471.27052.47022.11082.1108
C32.58521.27051.19973.30043.3004
O43.78492.47021.19974.46494.4649
H51.09212.11083.30044.46491.8461
H61.09212.11083.30044.46491.8461

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 122.301
C2 C1 H6 122.301 C2 C3 O4 180.000
H5 C1 H6 115.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.353      
2 C 0.190      
3 C 0.159      
4 O -0.442      
5 H 0.223      
6 H 0.223      


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 -2.684 2.684
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.485 0.000 0.000
y 0.000 -22.263 0.000
z 0.000 0.000 -21.683
Traceless
 xyz
x -0.512 0.000 0.000
y 0.000 -0.179 0.000
z 0.000 0.000 0.691
Polar
3z2-r21.382
x2-y2-0.222
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.365 0.000 0.000
y 0.000 2.239 0.000
z 0.000 0.000 9.627


<r2> (average value of r2) Å2
<r2> 82.809
(<r2>)1/2 9.100

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/3-21G
 hartrees
Energy at 0K-189.608825
Energy at 298.15K 
HF Energy-189.608825
Nuclear repulsion energy87.943494
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 B3LYPultrafine/3-21G
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' 3138 3028 14.32 120.64 0.75 0.86
2 A' 3076 2968 23.63 173.07 0.11 0.19
3 A' 2334 2252 621.58 20.63 0.35 0.52
4 A' 1778 1715 25.33 1.19 0.60 0.75
5 A' 1532 1478 4.79 20.17 0.55 0.71
6 A' 1106 1067 0.79 0.08 0.75 0.86
7 A' 932 899 6.14 35.37 0.30 0.46
8 A' 530 511 19.34 1.49 0.75 0.86
9 A' 69 66 14.52 0.02 0.75 0.86
10 A" 1029 993 25.54 0.36 0.75 0.86
11 A" 768 741 23.83 3.86 0.75 0.86
12 A" 242 233 0.61 5.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8265.8 cm-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 7975.7 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 B3LYPultrafine/3-21G
ABC
9.81604 0.13805 0.13613

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.003 -1.876 0.000
C2 0.000 -0.561 0.000
C3 0.001 0.710 0.000
O4 0.003 1.910 0.000
H5 0.918 -2.461 0.000
H6 -0.928 -2.457 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31482.58543.78531.09191.0919
C21.31481.27062.47042.11072.1107
C32.58541.27061.19983.30103.2999
O43.78532.47041.19984.46574.4644
H51.09192.11073.30104.46571.8461
H61.09192.11073.29994.46441.8461

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 179.910 C2 C1 H5 122.291
C2 C1 H6 122.295 C2 C3 O4 179.976
H5 C1 H6 115.415
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.353      
2 C 0.190      
3 C 0.159      
4 O -0.442      
5 H 0.223      
6 H 0.223      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.007 -2.685 0.000 2.685
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.263 0.004 0.000
y 0.004 -21.683 0.000
z 0.000 0.000 -22.486
Traceless
 xyz
x -0.179 0.004 0.000
y 0.004 0.691 0.000
z 0.000 0.000 -0.513
Polar
3z2-r2-1.026
x2-y2-0.580
xy0.004
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.239 0.012 0.000
y 0.012 9.628 0.000
z 0.000 0.000 1.365


<r2> (average value of r2) Å2
<r2> 82.819
(<r2>)1/2 9.100