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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/6-31G(2df,p)

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 B3LYPultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-190.673196
Energy at 298.15K 
HF Energy-190.673196
Nuclear repulsion energy88.519492
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/6-31G(2df,p)
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 3072 2965 28.47 190.19 0.11 0.20
2 A1 2344 2262 862.05 28.87 0.35 0.52
3 A1 1805 1741 22.36 0.89 0.48 0.65
4 A1 1488 1436 4.49 17.18 0.51 0.67
5 A1 935 902 5.91 39.13 0.26 0.41
6 B1 1018 983 19.31 0.10 0.75 0.86
7 B1 656 633 18.52 0.86 0.75 0.86
8 B1 223 216 0.06 4.12 0.75 0.86
9 B2 3135 3026 11.99 124.23 0.75 0.86
10 B2 1068 1031 1.43 0.32 0.75 0.86
11 B2 466 449 11.48 2.32 0.75 0.86
12 B2 133i 129i 11.96 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8038.1 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7756.8 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/6-31G(2df,p)
ABC
9.83618 0.13956 0.13760

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.869
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.718
O4 0.000 0.000 1.893
H5 0.000 0.922 -2.453
H6 0.000 -0.922 -2.453

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31352.58673.76171.09161.0916
C21.31351.27322.44812.10992.1099
C32.58671.27321.17503.30233.3023
O43.76172.44811.17504.44274.4427
H51.09162.10993.30234.44271.8442
H61.09162.10993.30234.44271.8442

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 122.359
C2 C1 H6 122.359 C2 C3 O4 180.000
H5 C1 H6 115.283
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.379      
2 C -0.042      
3 C 0.362      
4 O -0.241      
5 H 0.150      
6 H 0.150      


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 -2.568 2.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.079 0.000 0.000
y 0.000 -21.944 0.000
z 0.000 0.000 -21.549
Traceless
 xyz
x -0.333 0.000 0.000
y 0.000 -0.130 0.000
z 0.000 0.000 0.463
Polar
3z2-r20.926
x2-y2-0.135
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.393 0.000 0.000
y 0.000 3.144 0.000
z 0.000 0.000 10.181


<r2> (average value of r2) Å2
<r2> 81.947
(<r2>)1/2 9.052

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-190.673816
Energy at 298.15K 
HF Energy-190.673816
Nuclear repulsion energy88.674481
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/6-31G(2df,p)
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' 3148 3038 11.16 115.65 0.70 0.82
2 A' 3079 2972 27.78 159.30 0.12 0.21
3 A' 2280 2201 862.21 33.25 0.35 0.52
4 A' 1789 1727 9.86 0.85 0.72 0.83
5 A' 1489 1437 2.10 17.14 0.54 0.70
6 A' 1073 1035 12.48 2.56 0.16 0.28
7 A' 951 917 3.61 33.94 0.22 0.36
8 A' 505 488 14.70 3.65 0.70 0.82
9 A' 151 146 16.80 3.93 0.74 0.85
10 A" 1024 988 18.35 0.17 0.75 0.86
11 A" 700 675 15.41 1.19 0.75 0.86
12 A" 266 256 1.04 5.22 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8227.4 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7939.5 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 B3LYPultrafine/6-31G(2df,p)
ABC
6.37732 0.14373 0.14056

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.841 -1.632 0.000
C2 0.000 -0.616 0.000
C3 -0.287 0.640 0.000
O4 -0.718 1.728 0.000
H5 1.925 -1.507 0.000
H6 0.492 -2.665 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31922.53653.70451.09161.0900
C21.31921.28802.45162.12162.1075
C32.53651.28801.17083.08263.3954
O43.70452.45161.17084.17784.5570
H51.09162.12163.08264.17781.8423
H61.09002.10753.39544.55701.8423

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 153.260 C2 C1 H5 123.022
C2 C1 H6 121.745 C2 C3 O4 171.266
H5 C1 H6 115.234
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.339      
2 C -0.133      
3 C 0.412      
4 O -0.230      
5 H 0.143      
6 H 0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.471 -1.877 0.000 2.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.598 -0.652 0.000
y -0.652 -22.102 0.000
z 0.000 0.000 -22.140
Traceless
 xyz
x 0.523 -0.652 0.000
y -0.652 -0.233 0.000
z 0.000 0.000 -0.290
Polar
3z2-r2-0.580
x2-y20.504
xy-0.652
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.467 -2.427 0.000
y -2.427 8.801 0.000
z 0.000 0.000 2.425


<r2> (average value of r2) Å2
<r2> 80.503
(<r2>)1/2 8.972