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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYP/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-190.747583
Energy at 298.15K 
HF Energy-190.747583
Nuclear repulsion energy88.688776
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/aug-cc-pVQZ
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 2972 31.11 234.52 0.11 0.19
2 A1 2304 2232 991.49 46.18 0.54 0.70
3 A1 1787 1732 39.29 2.90 0.58 0.74
4 A1 1488 1441 3.51 11.76 0.53 0.70
5 A1 929 900 6.25 51.77 0.15 0.26
6 B1 1028 996 22.99 1.79 0.75 0.86
7 B1 651 631 18.91 0.18 0.75 0.86
8 B1 221 214 0.42 1.94 0.75 0.86
9 B2 3130 3033 7.16 146.80 0.75 0.86
10 B2 1072 1039 2.41 0.00 0.75 0.86
11 B2 460 446 8.04 2.93 0.75 0.86
12 B2 124i 120i 14.22 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8006.1 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 7757.1 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/aug-cc-pVQZ
ABC
9.86481 0.14004 0.13808

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.867
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.717
O4 0.000 0.000 1.889
H5 0.000 0.921 -2.445
H6 0.000 -0.921 -2.445

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31272.58403.75591.08731.0873
C21.31271.27142.44332.10312.1031
C32.58401.27141.17193.29363.2936
O43.75592.44331.17194.43094.4309
H51.08732.10313.29364.43091.8415
H61.08732.10313.29364.43091.8415

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 122.128
C2 C1 H6 122.128 C2 C3 O4 180.000
H5 C1 H6 115.745
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.445      
2 C -0.138      
3 C 0.520      
4 O -0.626      
5 H 0.345      
6 H 0.345      


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 -2.821 2.821
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.861 0.000 0.000
y 0.000 -22.652 0.000
z 0.000 0.000 -22.305
Traceless
 xyz
x -0.382 0.000 0.000
y 0.000 -0.069 0.000
z 0.000 0.000 0.451
Polar
3z2-r20.902
x2-y2-0.209
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.826 0.000 0.000
y 0.000 4.308 0.000
z 0.000 0.000 11.296


<r2> (average value of r2) Å2
<r2> 82.160
(<r2>)1/2 9.064

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYP/aug-cc-pVQZ
 hartrees
Energy at 0K-190.748313
Energy at 298.15K 
HF Energy-190.748313
Nuclear repulsion energy88.895754
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/aug-cc-pVQZ
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 3048 6.79 127.36 0.70 0.82
2 A' 3074 2979 30.01 194.25 0.11 0.20
3 A' 2227 2158 1010.49 52.53 0.54 0.70
4 A' 1765 1711 12.27 4.28 0.26 0.41
5 A' 1490 1443 1.41 12.17 0.57 0.73
6 A' 1078 1044 17.84 2.47 0.04 0.07
7 A' 948 919 3.24 44.66 0.11 0.20
8 A' 499 484 12.64 4.32 0.74 0.85
9 A' 152 147 22.33 5.08 0.71 0.83
10 A" 1034 1002 22.69 1.91 0.75 0.86
11 A" 696 674 13.88 0.27 0.75 0.86
12 A" 266 257 0.98 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8187.1 cm-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 7932.5 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 B3LYP/aug-cc-pVQZ
ABC
5.84130 0.14539 0.14186

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.919 -1.577 0.000
C2 0.000 -0.631 0.000
C3 -0.315 0.621 0.000
O4 -0.782 1.689 0.000
H5 1.985 -1.362 0.000
H6 0.651 -2.629 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31942.52103.68311.08731.0855
C21.31941.29052.44822.11532.1020
C32.52101.29051.16613.03683.3906
O43.68312.44821.16614.11934.5501
H51.08732.11533.03684.11931.8397
H61.08552.10203.39064.55011.8397

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 149.999 C2 C1 H5 122.728
C2 C1 H6 121.560 C2 C3 O4 170.526
H5 C1 H6 115.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.647      
2 C -0.293      
3 C 0.693      
4 O -0.568      
5 H 0.425      
6 H 0.390      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.739 -1.869 0.000 2.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.236 -0.750 0.000
y -0.750 -22.993 0.000
z 0.000 0.000 -22.975
Traceless
 xyz
x 0.748 -0.750 0.000
y -0.750 -0.387 0.000
z 0.000 0.000 -0.361
Polar
3z2-r2-0.721
x2-y20.757
xy-0.750
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.839 -2.519 0.000
y -2.519 9.627 0.000
z 0.000 0.000 3.875


<r2> (average value of r2) Å2
<r2> 80.347
(<r2>)1/2 8.964