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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.610317
Energy at 298.15K 
HF Energy-190.610317
Nuclear repulsion energy88.177372
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 B97D3/6-311+G(3df,2p)
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 3003 2964 43.31 243.52 0.12 0.21
2 A1 2260 2231 835.22 39.43 0.52 0.69
3 A1 1743 1720 28.72 3.91 0.75 0.86
4 A1 1455 1436 4.21 12.54 0.56 0.72
5 A1 906 895 6.74 48.70 0.16 0.28
6 B1 988 975 23.75 1.75 0.75 0.86
7 B1 629 621 15.42 0.12 0.75 0.86
8 B1 214 211 0.38 1.83 0.75 0.86
9 B2 3062 3022 12.83 161.14 0.75 0.86
10 B2 1046 1032 1.95 0.05 0.75 0.86
11 B2 435 429 5.49 2.32 0.75 0.86
12 B2 161i 159i 14.07 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7789.4 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7688.1 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 B97D3/6-311+G(3df,2p)
ABC
9.77369 0.13847 0.13653

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.877
C2 0.000 0.000 -0.557
C3 0.000 0.000 0.720
O4 0.000 0.000 1.900
H5 0.000 0.925 -2.460
H6 0.000 -0.925 -2.460

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31992.59713.77731.09351.0935
C21.31991.27722.45742.11602.1160
C32.59711.27721.18023.31213.3121
O43.77732.45741.18024.45764.4576
H51.09352.11603.31214.45761.8501
H61.09352.11603.31214.45761.8501

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 122.229
C2 C1 H6 122.229 C2 C3 O4 180.000
H5 C1 H6 115.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.307      
2 C 0.875      
3 C -0.230      
4 O -0.654      
5 H 0.158      
6 H 0.158      


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 -2.728 2.728
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.725 0.000 0.000
y 0.000 -22.611 0.000
z 0.000 0.000 -22.069
Traceless
 xyz
x -0.385 0.000 0.000
y 0.000 -0.214 0.000
z 0.000 0.000 0.599
Polar
3z2-r21.199
x2-y2-0.114
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.742 0.000 0.000
y 0.000 4.265 0.000
z 0.000 0.000 11.459


<r2> (average value of r2) Å2
<r2> 82.852
(<r2>)1/2 9.102

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.611948
Energy at 298.15K 
HF Energy-190.611948
Nuclear repulsion energy88.439075
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 B97D3/6-311+G(3df,2p)
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' 3090 3050 10.52 126.19 0.69 0.82
2 A' 3017 2978 37.59 184.25 0.13 0.23
3 A' 2159 2131 821.09 48.05 0.53 0.70
4 A' 1705 1683 6.86 4.30 0.28 0.44
5 A' 1456 1437 1.23 12.18 0.61 0.76
6 A' 1055 1041 17.83 3.33 0.07 0.14
7 A' 930 918 3.23 40.70 0.10 0.19
8 A' 492 486 9.93 4.57 0.75 0.85
9 A' 178 176 19.92 6.41 0.71 0.83
10 A" 995 982 23.48 1.83 0.75 0.86
11 A" 693 684 9.09 0.25 0.75 0.86
12 A" 269 266 1.59 2.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8020.1 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 7915.8 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 B97D3/6-311+G(3df,2p)
ABC
4.99658 0.14583 0.14169

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.035 -1.497 0.000
C2 0.000 -0.661 0.000
C3 -0.350 0.595 0.000
O4 -0.884 1.640 0.000
H5 2.074 -1.158 0.000
H6 0.890 -2.578 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33032.50863.67701.09301.0908
C21.33031.30372.46472.13272.1135
C32.50861.30371.17342.99143.4066
O43.67702.46471.17344.07144.5756
H51.09302.13272.99144.07141.8489
H61.09082.11353.40664.57561.8489

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 144.501 C2 C1 H5 123.010
C2 C1 H6 121.294 C2 C3 O4 168.505
H5 C1 H6 115.696
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.314      
2 C 0.144      
3 C 0.469      
4 O -0.591      
5 H 0.144      
6 H 0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.866 -1.548 0.000 2.425
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.993 -0.887 0.000
y -0.887 -23.001 0.000
z 0.000 0.000 -22.914
Traceless
 xyz
x 0.965 -0.887 0.000
y -0.887 -0.547 0.000
z 0.000 0.000 -0.417
Polar
3z2-r2-0.835
x2-y21.008
xy-0.887
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.253 -2.703 0.000
y -2.703 9.294 0.000
z 0.000 0.000 3.864


<r2> (average value of r2) Å2
<r2> 80.328
(<r2>)1/2 8.963