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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/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 B97D3/daug-cc-pVDZ
 hartrees
Energy at 0K-190.568441
Energy at 298.15K 
HF Energy-190.568441
Nuclear repulsion energy87.537688
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 B97D3/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 3008 3008 46.58 266.18 0.11 0.20
2 A1 2263 2263 814.44 37.89 0.57 0.72
3 A1 1737 1737 33.45 4.24 0.73 0.84
4 A1 1439 1439 4.42 12.78 0.53 0.69
5 A1 904 904 7.46 51.68 0.15 0.26
6 B1 998 998 23.13 1.13 0.75 0.86
7 B1 595 595 13.94 0.06 0.75 0.86
8 B1 198 198 0.58 1.91 0.75 0.86
9 B2 3079 3079 14.56 175.05 0.75 0.86
10 B2 1028 1028 1.85 0.05 0.75 0.86
11 B2 402 402 3.43 2.42 0.75 0.86
12 B2 213i 213i 14.97 0.15 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7719.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7719.2 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 B97D3/daug-cc-pVDZ
ABC
9.63846 0.13645 0.13454

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.891
C2 0.000 0.000 -0.561
C3 0.000 0.000 0.726
O4 0.000 0.000 1.914
H5 0.000 0.932 -2.477
H6 0.000 -0.932 -2.477

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32962.61653.80541.10051.1005
C21.32961.28692.47572.13012.1301
C32.61651.28691.18883.33533.3353
O43.80542.47571.18884.48914.4891
H51.10052.13013.33534.48911.8630
H61.10052.13013.33534.48911.8630

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 122.176
C2 C1 H6 122.176 C2 C3 O4 180.000
H5 C1 H6 115.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.746      
2 C -0.034      
3 C 1.075      
4 O -0.576      
5 H -0.605      
6 H -0.605      


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 -2.758 2.758
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.783 0.000 0.000
y 0.000 -22.709 0.000
z 0.000 0.000 -22.062
Traceless
 xyz
x -0.397 0.000 0.000
y 0.000 -0.287 0.000
z 0.000 0.000 0.684
Polar
3z2-r21.368
x2-y2-0.073
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.944 0.000 0.000
y 0.000 4.502 0.000
z 0.000 0.000 11.733


<r2> (average value of r2) Å2
<r2> 83.894
(<r2>)1/2 9.159

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/daug-cc-pVDZ
 hartrees
Energy at 0K-190.571183
Energy at 298.15K 
HF Energy-190.571183
Nuclear repulsion energy87.854870
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 B97D3/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' 3114 3114 11.10 129.15 0.71 0.83
2 A' 3029 3029 39.04 195.83 0.12 0.21
3 A' 2132 2132 792.05 48.78 0.54 0.70
4 A' 1690 1690 6.59 5.16 0.21 0.35
5 A' 1441 1441 1.22 12.79 0.58 0.73
6 A' 1045 1045 20.41 4.03 0.04 0.07
7 A' 930 930 3.02 39.91 0.09 0.17
8 A' 493 493 8.99 5.02 0.71 0.83
9 A' 195 195 19.48 6.58 0.67 0.80
10 A" 1006 1006 23.62 1.36 0.75 0.86
11 A" 691 691 6.98 0.17 0.75 0.86
12 A" 271 271 1.96 2.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8018.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8018.5 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 B97D3/daug-cc-pVDZ
ABC
4.45077 0.14543 0.14083

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.110 -1.443 0.000
C2 0.000 -0.687 0.000
C3 -0.369 0.580 0.000
O4 -0.952 1.608 0.000
H5 2.125 -1.021 0.000
H6 1.046 -2.538 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34252.50603.68151.09971.0974
C21.34251.32012.48432.15122.1262
C32.50601.32011.18092.96433.4246
O43.68152.48431.18094.04674.6020
H51.09972.15122.96434.04671.8621
H61.09742.12623.42464.60201.8621

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 140.506 C2 C1 H5 123.191
C2 C1 H6 120.921 C2 C3 O4 166.719
H5 C1 H6 115.889
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.375      
2 C -0.555      
3 C 1.011      
4 O -0.468      
5 H -0.677      
6 H -0.688      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.967 -1.361 0.000 2.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.992 -0.951 0.000
y -0.951 -23.225 0.000
z 0.000 0.000 -22.999
Traceless
 xyz
x 1.120 -0.951 0.000
y -0.951 -0.729 0.000
z 0.000 0.000 -0.390
Polar
3z2-r2-0.780
x2-y21.233
xy-0.951
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.701 -2.757 0.000
y -2.757 9.233 0.000
z 0.000 0.000 4.030


<r2> (average value of r2) Å2
<r2> 80.767
(<r2>)1/2 8.987