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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-190.692536
Energy at 298.15K 
HF Energy-190.692536
Nuclear repulsion energy87.898232
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 BLYP/aug-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 2981 2971 39.00 271.48 0.11 0.20
2 A1 2224 2216 801.64 36.94 0.56 0.72
3 A1 1717 1711 35.73 5.05 0.74 0.85
4 A1 1452 1447 5.13 13.66 0.50 0.67
5 A1 898 895 7.31 49.70 0.16 0.27
6 B1 984 981 22.41 1.04 0.75 0.86
7 B1 618 616 14.61 0.08 0.75 0.86
8 B1 217 216 0.32 1.80 0.75 0.86
9 B2 3035 3025 11.60 178.96 0.75 0.86
10 B2 1044 1041 1.95 0.03 0.75 0.86
11 B2 420 418 4.88 2.41 0.75 0.86
12 B2 157i 156i 13.49 0.07 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7716.5 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 7690.2 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 BLYP/aug-cc-pVTZ
ABC
9.75470 0.13764 0.13573

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.720
O4 0.000 0.000 1.907
H5 0.000 0.926 -2.466
H6 0.000 -0.926 -2.466

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32262.60153.78921.09501.0950
C21.32261.27892.46662.12002.1200
C32.60151.27891.18773.31783.3178
O43.78922.46661.18774.47064.4706
H51.09502.12003.31784.47061.8519
H61.09502.12003.31784.47061.8519

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 122.260
C2 C1 H6 122.260 C2 C3 O4 180.000
H5 C1 H6 115.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.922      
2 C 0.962      
3 C -0.041      
4 O -0.461      
5 H 0.232      
6 H 0.232      


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 -2.753 2.753
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.987 0.000 0.000
y 0.000 -22.868 0.000
z 0.000 0.000 -22.574
Traceless
 xyz
x -0.265 0.000 0.000
y 0.000 -0.088 0.000
z 0.000 0.000 0.353
Polar
3z2-r20.707
x2-y2-0.118
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.911 0.000 0.000
y 0.000 4.459 0.000
z 0.000 0.000 11.703


<r2> (average value of r2) Å2
<r2> 83.463
(<r2>)1/2 9.136

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-190.693849
Energy at 298.15K 
HF Energy-190.693849
Nuclear repulsion energy88.119469
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 BLYP/aug-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' 3063 3052 9.36 143.37 0.68 0.81
2 A' 2995 2985 34.93 214.57 0.13 0.22
3 A' 2129 2122 798.89 47.40 0.55 0.71
4 A' 1690 1684 10.33 3.57 0.45 0.62
5 A' 1452 1447 1.71 13.43 0.55 0.71
6 A' 1051 1047 16.51 2.52 0.05 0.10
7 A' 920 916 3.60 41.91 0.11 0.20
8 A' 477 475 9.37 4.34 0.73 0.85
9 A' 174 174 19.22 6.00 0.69 0.82
10 A" 990 986 22.44 1.26 0.75 0.86
11 A" 679 677 9.25 0.16 0.75 0.86
12 A" 266 265 1.22 2.31 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7941.9 cm-1
Scaled (by 0.9966) Zero Point Vibrational Energy (zpe) 7914.9 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 BLYP/aug-cc-pVTZ
ABC
5.35526 0.14389 0.14012

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.985 -1.546 0.000
C2 0.000 -0.650 0.000
C3 -0.330 0.610 0.000
O4 -0.844 1.674 0.000
H5 2.044 -1.268 0.000
H6 0.778 -2.618 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33162.52563.70301.09451.0922
C21.33161.30262.47232.13522.1164
C32.52561.30261.18133.02713.4132
O43.70302.47231.18134.12234.5883
H51.09452.13523.02714.12231.8510
H61.09222.11643.41324.58831.8510

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.972 C2 C1 H5 123.004
C2 C1 H6 121.342 C2 C3 O4 168.906
H5 C1 H6 115.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.615      
2 C 0.502      
3 C -0.047      
4 O -0.383      
5 H 0.311      
6 H 0.234      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.784 -1.708 0.000 2.470
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.409 -0.750 0.000
y -0.750 -23.313 0.000
z 0.000 0.000 -23.131
Traceless
 xyz
x 0.813 -0.750 0.000
y -0.750 -0.544 0.000
z 0.000 0.000 -0.270
Polar
3z2-r2-0.539
x2-y20.904
xy-0.750
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.247 -2.680 0.000
y -2.680 9.712 0.000
z 0.000 0.000 3.982


<r2> (average value of r2) Å2
<r2> 81.276
(<r2>)1/2 9.015