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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.517075
Energy at 298.15K 
HF Energy-190.517075
Nuclear repulsion energy88.793610
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 HSEh1PBE/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 3085 3085 29.21 216.37 0.11 0.20
2 A1 2342 2342 1019.33 48.48 0.50 0.67
3 A1 1816 1816 34.17 2.31 0.46 0.63
4 A1 1478 1478 1.94 11.15 0.59 0.74
5 A1 939 939 5.69 49.94 0.16 0.28
6 B1 1028 1028 25.14 2.33 0.75 0.86
7 B1 661 661 19.82 0.26 0.75 0.86
8 B1 220 220 0.44 1.95 0.75 0.86
9 B2 3154 3154 5.36 135.62 0.75 0.86
10 B2 1064 1064 2.20 0.01 0.75 0.86
11 B2 476 476 8.86 2.69 0.75 0.86
12 B2 111i 111i 14.37 0.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8075.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8075.4 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 HSEh1PBE/6-311+G(3df,2p)
ABC
9.82074 0.14037 0.13839

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.886
H5 0.000 0.923 -2.443
H6 0.000 -0.923 -2.443

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31122.58303.75091.08901.0890
C21.31121.27182.43982.10262.1026
C32.58301.27181.16803.29303.2930
O43.75092.43981.16804.42634.4263
H51.08902.10263.29304.42631.8456
H61.08902.10263.29304.42631.8456

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 122.066
C2 C1 H6 122.066 C2 C3 O4 180.000
H5 C1 H6 115.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.298      
2 C 0.746      
3 C -0.087      
4 O -0.685      
5 H 0.162      
6 H 0.162      


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 -2.786 2.786
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.782 0.000 0.000
y 0.000 -22.539 0.000
z 0.000 0.000 -21.889
Traceless
 xyz
x -0.568 0.000 0.000
y 0.000 -0.203 0.000
z 0.000 0.000 0.772
Polar
3z2-r21.544
x2-y2-0.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.644 0.000 0.000
y 0.000 4.116 0.000
z 0.000 0.000 11.116


<r2> (average value of r2) Å2
<r2> 81.890
(<r2>)1/2 9.049

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HSEh1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-190.517626
Energy at 298.15K 
HF Energy-190.517626
Nuclear repulsion energy88.993305
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 HSEh1PBE/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' 3167 3167 5.31 119.20 0.71 0.83
2 A' 3091 3091 27.84 179.92 0.12 0.21
3 A' 2274 2274 1035.18 52.73 0.52 0.68
4 A' 1794 1794 11.97 4.64 0.22 0.36
5 A' 1480 1480 0.99 11.13 0.62 0.77
6 A' 1070 1070 16.19 2.99 0.04 0.08
7 A' 957 957 3.42 43.59 0.12 0.21
8 A' 508 508 12.91 4.25 0.75 0.86
9 A' 140 140 22.54 5.10 0.74 0.85
10 A" 1034 1034 24.49 2.27 0.75 0.86
11 A" 700 700 14.89 0.40 0.75 0.86
12 A" 263 263 0.78 2.50 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8239.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8239.9 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 HSEh1PBE/6-311+G(3df,2p)
ABC
6.00320 0.14537 0.14193

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.893 -1.593 0.000
C2 0.000 -0.625 0.000
C3 -0.309 0.626 0.000
O4 -0.758 1.699 0.000
H5 1.965 -1.402 0.000
H6 0.598 -2.640 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31732.52403.68311.08911.0874
C21.31731.28862.44432.11332.1022
C32.52401.28861.16303.04743.3899
O43.68312.44431.16304.12734.5460
H51.08912.11333.04744.12731.8439
H61.08742.10223.38994.54601.8439

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 151.204 C2 C1 H5 122.575
C2 C1 H6 121.609 C2 C3 O4 171.152
H5 C1 H6 115.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.288      
2 C 0.189      
3 C 0.431      
4 O -0.641      
5 H 0.155      
6 H 0.154      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.697 -1.904 0.000 2.551
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.065 -0.846 0.000
y -0.846 -22.587 0.000
z 0.000 0.000 -22.909
Traceless
 xyz
x 0.683 -0.846 0.000
y -0.846 -0.100 0.000
z 0.000 0.000 -0.583
Polar
3z2-r2-1.166
x2-y20.522
xy-0.846
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.592 -2.486 0.000
y -2.486 9.549 0.000
z 0.000 0.000 3.725


<r2> (average value of r2) Å2
<r2> 80.194
(<r2>)1/2 8.955