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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-190.731961
Energy at 298.15K 
HF Energy-190.731961
Nuclear repulsion energy88.635062
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/cc-pVTZ
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 3067 2965 30.88 220.63 0.12 0.22
2 A1 2315 2237 940.41 35.49 0.41 0.58
3 A1 1792 1732 32.36 0.85 0.72 0.84
4 A1 1486 1436 3.15 14.63 0.53 0.70
5 A1 930 899 5.96 42.29 0.24 0.39
6 B1 1025 991 23.13 0.87 0.75 0.86
7 B1 650 628 21.13 0.73 0.75 0.86
8 B1 222 214 0.36 3.39 0.75 0.86
9 B2 3130 3026 9.49 137.76 0.75 0.86
10 B2 1071 1036 1.97 0.15 0.75 0.86
11 B2 460 444 10.98 2.67 0.75 0.86
12 B2 125i 121i 15.70 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8010.8 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 7743.2 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 B3LYP/cc-pVTZ
ABC
9.85525 0.13988 0.13792

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.868
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.717
O4 0.000 0.000 1.890
H5 0.000 0.921 -2.446
H6 0.000 -0.921 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31292.58503.75801.08791.0879
C21.31291.27212.44512.10412.1041
C32.58501.27211.17303.29523.2952
O43.75802.44511.17304.43364.4336
H51.08792.10413.29524.43361.8424
H61.08792.10413.29524.43361.8424

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 122.140
C2 C1 H6 122.140 C2 C3 O4 180.000
H5 C1 H6 115.720
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.272      
2 C -0.128      
3 C 0.319      
4 O -0.197      
5 H 0.139      
6 H 0.139      


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 -2.718 2.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.712 0.000 0.000
y 0.000 -22.543 0.000
z 0.000 0.000 -21.931
Traceless
 xyz
x -0.475 0.000 0.000
y 0.000 -0.221 0.000
z 0.000 0.000 0.696
Polar
3z2-r21.392
x2-y2-0.169
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.877 0.000 0.000
y 0.000 3.473 0.000
z 0.000 0.000 10.751


<r2> (average value of r2) Å2
<r2> 82.106
(<r2>)1/2 9.061

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/cc-pVTZ
 hartrees
Energy at 0K-190.732663
Energy at 298.15K 
HF Energy-190.732663
Nuclear repulsion energy88.831466
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/cc-pVTZ
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' 3145 3040 8.73 125.92 0.69 0.82
2 A' 3075 2972 30.10 182.58 0.13 0.23
3 A' 2239 2164 950.77 40.56 0.43 0.60
4 A' 1770 1711 11.38 1.82 0.48 0.64
5 A' 1489 1439 1.22 15.09 0.55 0.71
6 A' 1078 1042 15.60 3.30 0.12 0.22
7 A' 949 917 3.26 36.29 0.18 0.30
8 A' 500 483 13.33 4.99 0.68 0.81
9 A' 150 145 21.26 5.78 0.75 0.86
10 A" 1032 997 22.84 1.06 0.75 0.86
11 A" 696 673 15.86 1.22 0.75 0.86
12 A" 266 257 1.12 4.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8193.7 cm-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 7920.1 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/cc-pVTZ
ABC
5.92692 0.14502 0.14156

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.906 -1.587 0.000
C2 0.000 -0.628 0.000
C3 -0.310 0.624 0.000
O4 -0.772 1.696 0.000
H5 1.976 -1.387 0.000
H6 0.624 -2.636 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31942.52393.68791.08801.0862
C21.31941.29042.44982.11632.1026
C32.52391.29041.16773.04453.3916
O43.68792.44981.16774.13024.5522
H51.08802.11633.04454.13021.8404
H61.08622.10263.39164.55221.8404

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.510 C2 C1 H5 122.775
C2 C1 H6 121.561 C2 C3 O4 170.578
H5 C1 H6 115.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.222      
2 C -0.109      
3 C 0.224      
4 O -0.169      
5 H 0.138      
6 H 0.137      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.695 -1.815 0.000 2.484
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.082 -0.823 0.000
y -0.823 -22.699 0.000
z 0.000 0.000 -22.803
Traceless
 xyz
x 0.669 -0.823 0.000
y -0.823 -0.257 0.000
z 0.000 0.000 -0.412
Polar
3z2-r2-0.824
x2-y20.617
xy-0.823
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.155 -2.589 0.000
y -2.589 9.098 0.000
z 0.000 0.000 2.910


<r2> (average value of r2) Å2
<r2> 80.361
(<r2>)1/2 8.964