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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-190.673461
Energy at 298.15K 
HF Energy-190.673461
Nuclear repulsion energy88.810642
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 mPW1PW91/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 3094 2964 28.90 224.86 0.10 0.19
2 A1 2340 2242 1022.13 48.64 0.52 0.69
3 A1 1815 1739 37.03 2.45 0.45 0.62
4 A1 1483 1421 2.13 11.14 0.55 0.71
5 A1 939 900 5.77 51.60 0.15 0.26
6 B1 1031 988 24.06 1.75 0.75 0.86
7 B1 657 629 19.56 0.20 0.75 0.86
8 B1 221 212 0.48 1.92 0.75 0.86
9 B2 3163 3030 5.51 137.60 0.75 0.86
10 B2 1068 1023 2.33 0.00 0.75 0.86
11 B2 468 449 8.33 2.85 0.75 0.86
12 B2 120i 115i 14.63 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8079.8 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 7741.3 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 mPW1PW91/aug-cc-pVTZ
ABC
9.83357 0.14043 0.13846

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.864
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.717
O4 0.000 0.000 1.886
H5 0.000 0.922 -2.441
H6 0.000 -0.922 -2.441

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31042.58173.75041.08761.0876
C21.31041.27122.44002.10042.1004
C32.58171.27121.16883.29023.2902
O43.75042.44001.16884.42424.4242
H51.08762.10043.29024.42421.8444
H61.08762.10043.29024.42421.8444

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 122.015
C2 C1 H6 122.015 C2 C3 O4 180.000
H5 C1 H6 115.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.870      
2 C 0.837      
3 C 0.016      
4 O -0.485      
5 H 0.251      
6 H 0.251      


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 -2.797 2.797
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.708 0.000 0.000
y 0.000 -22.439 0.000
z 0.000 0.000 -21.842
Traceless
 xyz
x -0.568 0.000 0.000
y 0.000 -0.164 0.000
z 0.000 0.000 0.732
Polar
3z2-r21.464
x2-y2-0.269
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.739 0.000 0.000
y 0.000 4.219 0.000
z 0.000 0.000 11.135


<r2> (average value of r2) Å2
<r2> 81.805
(<r2>)1/2 9.045

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVTZ
 hartrees
Energy at 0K-190.674088
Energy at 298.15K 
HF Energy-190.674088
Nuclear repulsion energy89.010779
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 mPW1PW91/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' 3176 3043 5.40 121.04 0.71 0.83
2 A' 3100 2970 28.11 187.57 0.11 0.20
3 A' 2268 2173 1040.69 54.06 0.53 0.69
4 A' 1794 1719 12.38 4.56 0.22 0.35
5 A' 1485 1423 1.07 11.43 0.59 0.74
6 A' 1073 1028 17.29 2.88 0.03 0.05
7 A' 958 918 3.31 44.42 0.11 0.21
8 A' 508 487 12.78 4.13 0.75 0.85
9 A' 144 138 22.63 4.78 0.72 0.84
10 A" 1037 994 23.73 1.84 0.75 0.86
11 A" 701 672 14.64 0.31 0.75 0.86
12 A" 265 254 0.82 2.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8254.8 cm-1
Scaled (by 0.9581) Zero Point Vibrational Energy (zpe) 7909.0 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 mPW1PW91/aug-cc-pVTZ
ABC
5.95787 0.14554 0.14207

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.900 -1.588 0.000
C2 0.000 -0.627 0.000
C3 -0.310 0.625 0.000
O4 -0.765 1.695 0.000
H5 1.969 -1.388 0.000
H6 0.612 -2.635 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31682.52143.68111.08781.0860
C21.31681.28882.44462.11172.0995
C32.52141.28881.16353.04093.3872
O43.68112.44461.16354.12174.5438
H51.08782.11173.04094.12171.8426
H61.08602.09953.38724.54381.8426

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.785 C2 C1 H5 122.570
C2 C1 H6 121.511 C2 C3 O4 170.850
H5 C1 H6 115.919
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.609      
2 C 0.477      
3 C -0.015      
4 O -0.408      
5 H 0.309      
6 H 0.246      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.710 -1.888 0.000 2.548
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.987 -0.821 0.000
y -0.821 -22.560 0.000
z 0.000 0.000 -22.822
Traceless
 xyz
x 0.704 -0.821 0.000
y -0.821 -0.156 0.000
z 0.000 0.000 -0.548
Polar
3z2-r2-1.096
x2-y20.573
xy-0.821
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.679 -2.472 0.000
y -2.472 9.548 0.000
z 0.000 0.000 3.791


<r2> (average value of r2) Å2
<r2> 80.081
(<r2>)1/2 8.949