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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: TPSSh/daug-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 TPSSh/daug-cc-pVTZ
 hartrees
Energy at 0K-190.736812
Energy at 298.15K 
HF Energy-190.736812
Nuclear repulsion energy88.440238
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 TPSSh/daug-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 3063 3063 34.01 240.73 0.11 0.19
2 A1 2295 2295 909.84 44.89 0.52 0.69
3 A1 1776 1776 32.98 2.92 0.64 0.78
4 A1 1492 1492 3.97 12.02 0.53 0.70
5 A1 922 922 6.63 50.97 0.15 0.26
6 B1 1022 1022 23.28 1.49 0.75 0.86
7 B1 640 640 16.36 0.15 0.75 0.86
8 B1 219 219 0.49 1.91 0.75 0.86
9 B2 3127 3127 8.80 150.88 0.75 0.86
10 B2 1068 1068 2.57 0.01 0.75 0.86
11 B2 445 445 6.05 2.65 0.75 0.86
12 B2 149i 149i 14.92 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7960.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7960.0 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 TPSSh/daug-cc-pVTZ
ABC
9.81671 0.13929 0.13734

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.872
C2 0.000 0.000 -0.556
C3 0.000 0.000 0.718
O4 0.000 0.000 1.895
H5 0.000 0.923 -2.450
H6 0.000 -0.923 -2.450

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31582.58963.76651.08951.0895
C21.31581.27382.45072.10752.1075
C32.58961.27381.17693.30013.3001
O43.76652.45071.17694.44224.4422
H51.08952.10753.30014.44221.8460
H61.08952.10753.30014.44221.8460

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 122.091
C2 C1 H6 122.091 C2 C3 O4 180.000
H5 C1 H6 115.818
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.339      
2 C 0.590      
3 C 0.836      
4 O -1.153      
5 H 0.033      
6 H 0.033      


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 -2.777 2.777
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.794 0.000 0.000
y 0.000 4.299 0.000
z 0.000 0.000 11.292


<r2> (average value of r2) Å2
<r2> 82.366
(<r2>)1/2 9.076

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at TPSSh/daug-cc-pVTZ
 hartrees
Energy at 0K-190.738062
Energy at 298.15K 
HF Energy-190.738062
Nuclear repulsion energy88.672632
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 TPSSh/daug-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' 3149 3149 7.71 124.82 0.70 0.82
2 A' 3074 3074 31.46 191.05 0.11 0.20
3 A' 2198 2198 913.76 52.33 0.52 0.68
4 A' 1745 1745 8.29 4.44 0.23 0.37
5 A' 1493 1493 1.39 12.47 0.57 0.73
6 A' 1075 1075 21.04 2.65 0.05 0.09
7 A' 945 945 3.15 42.65 0.10 0.19
8 A' 502 502 10.87 4.36 0.74 0.85
9 A' 169 169 22.09 5.62 0.70 0.82
10 A" 1029 1029 23.12 1.68 0.75 0.86
11 A" 702 702 10.55 0.27 0.75 0.86
12 A" 271 271 1.28 2.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8175.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8175.4 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 TPSSh/daug-cc-pVTZ
ABC
5.30004 0.14588 0.14197

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.994 -1.525 0.000
C2 0.000 -0.650 0.000
C3 -0.335 0.605 0.000
O4 -0.850 1.656 0.000
H5 2.042 -1.231 0.000
H6 0.802 -2.596 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32482.51073.67691.08921.0872
C21.32481.29832.45702.12352.1046
C32.51071.29831.17043.00343.3961
O43.67692.45701.17044.08614.5608
H51.08922.12353.00344.08611.8447
H61.08722.10463.39614.56081.8447

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 146.343 C2 C1 H5 122.901
C2 C1 H6 121.204 C2 C3 O4 168.861
H5 C1 H6 115.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.187      
2 C 0.403      
3 C 0.502      
4 O -1.062      
5 H 0.248      
6 H 0.096      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.842 -1.654 0.000 2.476
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.067 -2.606 0.000
y -2.606 9.346 0.000
z 0.000 0.000 3.851


<r2> (average value of r2) Å2
<r2> 80.132
(<r2>)1/2 8.952