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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/CEP-31G*

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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-34.020306
Energy at 298.15K 
HF Energy-34.020306
Nuclear repulsion energy43.612560
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 B3LYP/CEP-31G*
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 3092 2986 31.81 180.04 0.15 0.27
2 A1 2340 2259 934.54 51.87 0.33 0.49
3 A1 1786 1725 50.81 0.32 0.56 0.72
4 A1 1460 1410 4.43 13.95 0.68 0.81
5 A1 920 888 8.25 48.75 0.29 0.45
6 B1 985 951 42.22 4.55 0.75 0.86
7 B1 641 619 22.21 2.38 0.75 0.86
8 B1 264 255 0.18 4.86 0.75 0.86
9 B2 3165 3056 16.32 109.73 0.75 0.86
10 B2 1027 991 0.97 0.16 0.75 0.86
11 B2 393 380 7.58 4.19 0.75 0.86
12 B2 220i 213i 26.84 0.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7925.8 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7654.0 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 B3LYP/CEP-31G*
ABC
9.54796 0.13259 0.13078

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.923
C2 0.000 0.000 -0.569
C3 0.000 0.000 0.742
O4 0.000 0.000 1.938
H5 0.000 0.936 -2.502
H6 0.000 -0.936 -2.502

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.35422.66543.86161.10021.1002
C21.35421.31132.50742.14732.1473
C32.66541.31131.19623.37623.3762
O43.86162.50741.19624.53764.5376
H51.10022.14733.37624.53761.8718
H61.10022.14733.37624.53761.8718

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 121.717
C2 C1 H6 121.717 C2 C3 O4 180.000
H5 C1 H6 116.565
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.232      
2 C 0.678      
3 C -0.921      
4 O 0.040      
5 H 0.217      
6 H 0.217      


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 -2.962 2.962
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.662 0.000 0.000
y 0.000 -22.229 0.000
z 0.000 0.000 -21.318
Traceless
 xyz
x -0.888 0.000 0.000
y 0.000 -0.239 0.000
z 0.000 0.000 1.127
Polar
3z2-r22.255
x2-y2-0.433
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.120 0.000 0.000
y 0.000 2.664 0.000
z 0.000 0.000 10.967


<r2> (average value of r2) Å2
<r2> 68.891
(<r2>)1/2 8.300

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-34.026900
Energy at 298.15K 
HF Energy-34.026900
Nuclear repulsion energy43.981348
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 B3LYP/CEP-31G*
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' 3200 3090 13.11 87.56 0.65 0.79
2 A' 3114 3007 30.28 111.85 0.18 0.31
3 A' 2147 2073 914.52 48.35 0.41 0.58
4 A' 1707 1649 8.87 11.73 0.29 0.45
5 A' 1477 1426 1.98 19.75 0.63 0.78
6 A' 1067 1031 25.78 8.86 0.10 0.18
7 A' 953 920 2.02 30.80 0.14 0.25
8 A' 523 505 8.47 8.33 0.68 0.81
9 A' 217 210 21.51 7.44 0.72 0.84
10 A" 1032 996 45.44 6.19 0.75 0.86
11 A" 726 701 6.36 3.80 0.75 0.86
12 A" 282 272 4.41 6.35 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8222.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 7940.6 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 B3LYP/CEP-31G*
ABC
3.49225 0.14630 0.14042

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.206 -1.799 0.000
C2 -0.450 -0.599 0.000
C3 0.000 0.683 0.000
O4 0.066 1.866 0.000
H5 1.300 -1.899 0.000
H6 -0.365 -2.737 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.36772.49053.66761.09871.0983
C21.36771.35862.51832.18022.1396
C32.49051.35861.18482.89093.4393
O43.66762.51831.18483.96214.6230
H51.09872.18022.89093.96211.8646
H61.09832.13963.43934.62301.8646

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 131.994 C2 C1 H5 123.884
C2 C1 H6 119.976 C2 C3 O4 163.844
H5 C1 H6 116.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.451      
2 C 0.329      
3 C -0.377      
4 O 0.048      
5 H 0.249      
6 H 0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.324 -2.124 0.000 2.503
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.079 -1.403 0.000
y -1.403 -21.414 0.000
z 0.000 0.000 -22.891
Traceless
 xyz
x -0.926 -1.403 0.000
y -1.403 1.571 0.000
z 0.000 0.000 -0.645
Polar
3z2-r2-1.290
x2-y2-1.665
xy-1.403
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.997 -0.073 0.000
y -0.073 10.009 0.000
z 0.000 0.000 2.338


<r2> (average value of r2) Å2
<r2> 65.092
(<r2>)1/2 8.068