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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-190.567557
Energy at 298.15K 
HF Energy-190.567557
Nuclear repulsion energy87.513818
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/aug-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 3011 3011 46.03 265.53 0.11 0.20
2 A1 2264 2264 818.05 38.80 0.55 0.71
3 A1 1737 1737 34.22 4.08 0.74 0.85
4 A1 1439 1439 4.44 13.02 0.53 0.69
5 A1 904 904 7.61 50.84 0.16 0.28
6 B1 988 988 23.02 1.03 0.75 0.86
7 B1 593 593 14.05 0.06 0.75 0.86
8 B1 197 197 0.56 1.92 0.75 0.86
9 B2 3081 3081 14.30 173.80 0.75 0.86
10 B2 1028 1028 1.85 0.04 0.75 0.86
11 B2 401 401 3.52 2.42 0.75 0.86
12 B2 214i 214i 15.15 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7713.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7713.4 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 B97D3/aug-cc-pVDZ
ABC
9.62457 0.13638 0.13447

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-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 -0.562
C3 0.000 0.000 0.726
O4 0.000 0.000 1.915
H5 0.000 0.932 -2.478
H6 0.000 -0.932 -2.478

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32982.61723.80631.10111.1011
C21.32981.28742.47652.13062.1306
C32.61721.28741.18913.33623.3362
O43.80632.47651.18914.49024.4902
H51.10112.13063.33624.49021.8644
H61.10112.13063.33624.49021.8644

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 122.160
C2 C1 H6 122.160 C2 C3 O4 180.000
H5 C1 H6 115.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.491      
2 C 0.361      
3 C 0.274      
4 O -0.396      
5 H -0.365      
6 H -0.365      


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 -2.771 2.771
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.778 0.000 0.000
y 0.000 -22.688 0.000
z 0.000 0.000 -22.152
Traceless
 xyz
x -0.358 0.000 0.000
y 0.000 -0.224 0.000
z 0.000 0.000 0.581
Polar
3z2-r21.163
x2-y2-0.090
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.799 0.000 0.000
y 0.000 4.355 0.000
z 0.000 0.000 11.687


<r2> (average value of r2) Å2
<r2> 83.943
(<r2>)1/2 9.162

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVDZ
 hartrees
Energy at 0K-190.570334
Energy at 298.15K 
HF Energy-190.570334
Nuclear repulsion energy87.837593
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/aug-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' 3115 3115 10.92 128.09 0.70 0.83
2 A' 3031 3031 38.80 193.42 0.12 0.21
3 A' 2131 2131 794.60 49.74 0.55 0.71
4 A' 1690 1690 6.65 5.20 0.21 0.35
5 A' 1440 1440 1.24 13.02 0.58 0.73
6 A' 1045 1045 20.57 4.38 0.03 0.06
7 A' 931 931 3.10 39.69 0.10 0.18
8 A' 492 492 8.97 4.78 0.73 0.85
9 A' 196 196 19.26 6.69 0.69 0.82
10 A" 995 995 23.61 1.39 0.75 0.86
11 A" 691 691 7.06 0.17 0.75 0.86
12 A" 269 269 2.05 2.40 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8012.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8012.8 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/aug-cc-pVDZ
ABC
4.43140 0.14543 0.14081

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 -1.813 0.000
C2 -0.371 -0.580 0.000
C3 0.000 0.688 0.000
O4 0.063 1.867 0.000
H5 1.244 -2.002 0.000
H6 -0.482 -2.704 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34262.50563.68131.10041.0981
C21.34261.32052.48502.15172.1271
C32.50561.32051.18122.96303.4256
O43.68132.48501.18124.04504.6034
H51.10042.15172.96304.04501.8633
H61.09812.12713.42564.60341.8633

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 140.394 C2 C1 H5 123.163
C2 C1 H6 120.946 C2 C3 O4 166.732
H5 C1 H6 115.891
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.508      
2 C 0.495      
3 C 0.180      
4 O -0.337      
5 H -0.445      
6 H -0.400      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.929 -2.219 0.000 2.406
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.198 -0.963 0.000
y -0.963 -22.084 0.000
z 0.000 0.000 -22.992
Traceless
 xyz
x -0.660 -0.963 0.000
y -0.963 1.011 0.000
z 0.000 0.000 -0.352
Polar
3z2-r2-0.703
x2-y2-1.114
xy-0.963
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.848 -0.027 0.000
y -0.027 10.967 0.000
z 0.000 0.000 3.934


<r2> (average value of r2) Å2
<r2> 80.785
(<r2>)1/2 8.988