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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B2PLYP/daug-cc-pVDZ

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 B2PLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-190.502932
Energy at 298.15K 
HF Energy-190.303601
Nuclear repulsion energy87.711390
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 B2PLYP/daug-cc-pVDZ
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 3099 3099 32.08 238.88 0.11 0.19
2 A1 2292 2292 890.26 49.73 0.51 0.68
3 A1 1761 1761 36.36 4.63 0.74 0.85
4 A1 1476 1476 3.76 11.75 0.54 0.70
5 A1 914 914 5.96 56.76 0.15 0.26
6 B1 1036 1036 23.23 1.72 0.75 0.86
7 B1 613 613 16.24 0.10 0.75 0.86
8 B1 198 198 0.73 1.79 0.75 0.86
9 B2 3180 3180 6.63 143.55 0.75 0.86
10 B2 1056 1056 2.31 0.01 0.75 0.86
11 B2 433 433 5.38 2.52 0.75 0.86
12 B2 205i 205i 16.35 0.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7926.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7926.2 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 B2PLYP/daug-cc-pVDZ
ABC
9.69283 0.13690 0.13500

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.889
C2 0.000 0.000 -0.561
C3 0.000 0.000 0.725
O4 0.000 0.000 1.911
H5 0.000 0.929 -2.469
H6 0.000 -0.929 -2.469

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32862.61443.79971.09491.0949
C21.32861.28582.47112.12232.1223
C32.61441.28581.18533.32643.3264
O43.79972.47111.18534.47684.4768
H51.09492.12233.32644.47681.8578
H61.09492.12233.32644.47681.8578

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 121.966
C2 C1 H6 121.966 C2 C3 O4 180.000
H5 C1 H6 116.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.901      
2 C -0.225      
3 C 1.044      
4 O -0.553      
5 H -0.584      
6 H -0.584      


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 -2.806 2.806
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.140 0.000 0.000
y 0.000 -23.013 0.000
z 0.000 0.000 -22.303
Traceless
 xyz
x -0.482 0.000 0.000
y 0.000 -0.291 0.000
z 0.000 0.000 0.773
Polar
3z2-r21.546
x2-y2-0.127
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.894 0.000 0.000
y 0.000 4.393 0.000
z 0.000 0.000 11.680


<r2> (average value of r2) Å2
<r2> 83.814
(<r2>)1/2 9.155

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B2PLYP/daug-cc-pVDZ
 hartrees
Energy at 0K-190.505647
Energy at 298.15K 
HF Energy-190.304329
Nuclear repulsion energy88.050008
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 B2PLYP/daug-cc-pVDZ
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' 3206 3206 5.49 111.73 0.71 0.83
2 A' 3115 3115 28.34 176.15 0.11 0.19
3 A' 2159 2159 884.30 61.71 0.51 0.67
4 A' 1718 1718 6.75 5.10 0.24 0.39
5 A' 1479 1479 1.67 12.52 0.58 0.74
6 A' 1072 1072 25.89 4.19 0.03 0.06
7 A' 943 943 2.38 45.89 0.10 0.18
8 A' 510 510 11.59 5.18 0.73 0.85
9 A' 191 191 22.83 5.97 0.70 0.82
10 A" 1044 1044 23.54 1.86 0.75 0.86
11 A" 706 706 8.32 0.23 0.75 0.86
12 A" 283 283 2.54 2.58 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8211.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8211.6 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 B2PLYP/daug-cc-pVDZ
ABC
4.36791 0.14625 0.14151

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.144 -1.810 0.000
C2 -0.382 -0.576 0.000
C3 0.000 0.687 0.000
O4 0.088 1.861 0.000
H5 1.222 -1.998 0.000
H6 -0.500 -2.692 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34102.50113.67081.09461.0923
C21.34101.31992.48172.14372.1193
C32.50111.31991.17672.95063.4162
O43.67082.48171.17674.02224.5906
H51.09462.14372.95064.02221.8565
H61.09232.11933.41624.59061.8565

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 140.094 C2 C1 H5 123.010
C2 C1 H6 120.798 C2 C3 O4 167.468
H5 C1 H6 116.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.439      
2 C -0.694      
3 C 1.022      
4 O -0.469      
5 H -0.634      
6 H -0.664      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.970 -2.185 0.000 2.390
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.576 -1.014 0.002
y -1.014 -22.181 0.011
z 0.002 0.011 -23.362
Traceless
 xyz
x -0.804 -1.014 0.002
y -1.014 1.288 0.011
z 0.002 0.011 -0.484
Polar
3z2-r2-0.967
x2-y2-1.395
xy-1.014
xz0.002
yz0.011


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.849 0.095 -0.001
y 0.095 11.002 -0.002
z -0.001 -0.002 3.978


<r2> (average value of r2) Å2
<r2> 80.608
(<r2>)1/2 8.978