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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HSEh1PBE/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 HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-190.474506
Energy at 298.15K 
HF Energy-190.474506
Nuclear repulsion energy88.170687
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/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 3097 2980 30.54 235.65 0.10 0.19
2 A1 2348 2259 1002.90 47.98 0.52 0.68
3 A1 1812 1744 41.56 2.54 0.46 0.63
4 A1 1462 1406 2.10 11.79 0.55 0.71
5 A1 937 902 6.59 52.09 0.16 0.28
6 B1 1026 988 24.62 1.49 0.75 0.86
7 B1 630 606 18.30 0.17 0.75 0.86
8 B1 206 198 0.61 2.03 0.75 0.86
9 B2 3176 3056 6.01 145.22 0.75 0.86
10 B2 1046 1007 2.09 0.00 0.75 0.86
11 B2 444 428 6.67 2.87 0.75 0.86
12 B2 169i 162i 15.61 0.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8008.1 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 7705.4 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/aug-cc-pVDZ
ABC
9.67971 0.13840 0.13644

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.878
C2 0.000 0.000 -0.558
C3 0.000 0.000 0.723
O4 0.000 0.000 1.899
H5 0.000 0.930 -2.459
H6 0.000 -0.930 -2.459

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32042.60173.77771.09621.0962
C21.32041.28132.45732.11652.1165
C32.60171.28131.17603.31583.3158
O43.77772.45731.17604.45684.4568
H51.09622.11653.31584.45681.8590
H61.09622.11653.31584.45681.8590

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 122.012
C2 C1 H6 122.012 C2 C3 O4 180.000
H5 C1 H6 115.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.392      
2 C 0.302      
3 C 0.301      
4 O -0.411      
5 H -0.292      
6 H -0.292      


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 -2.830 2.830
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.840 0.000 0.000
y 0.000 -22.615 0.000
z 0.000 0.000 -21.966
Traceless
 xyz
x -0.549 0.000 0.000
y 0.000 -0.213 0.000
z 0.000 0.000 0.762
Polar
3z2-r21.523
x2-y2-0.224
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.696 0.000 0.000
y 0.000 4.197 0.000
z 0.000 0.000 11.330


<r2> (average value of r2) Å2
<r2> 82.898
(<r2>)1/2 9.105

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HSEh1PBE/aug-cc-pVDZ
 hartrees
Energy at 0K-190.475836
Energy at 298.15K 
HF Energy-190.475836
Nuclear repulsion energy88.441859
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/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' 3195 3074 5.40 120.05 0.72 0.84
2 A' 3108 2990 28.44 185.45 0.11 0.19
3 A' 2247 2162 1015.40 54.63 0.54 0.70
4 A' 1780 1713 10.56 6.13 0.18 0.31
5 A' 1465 1410 1.12 12.03 0.60 0.75
6 A' 1060 1020 20.89 4.74 0.02 0.04
7 A' 961 924 3.36 42.17 0.11 0.20
8 A' 505 486 12.21 4.48 0.75 0.86
9 A' 165 159 23.18 5.86 0.72 0.84
10 A" 1033 994 24.51 1.71 0.75 0.86
11 A" 700 673 12.12 0.32 0.75 0.86
12 A" 270 259 1.50 2.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8243.9 cm-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 7932.3 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/aug-cc-pVDZ
ABC
5.15627 0.14531 0.14133

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.009 -1.520 0.000
C2 0.000 -0.655 0.000
C3 -0.344 0.604 0.000
O4 -0.860 1.653 0.000
H5 2.059 -1.206 0.000
H6 0.831 -2.600 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32912.51833.68301.09621.0943
C21.32911.30522.46342.13162.1148
C32.51831.30521.16953.00833.4124
O43.68302.46341.16954.08644.5770
H51.09622.13163.00834.08641.8578
H61.09432.11483.41244.57701.8578

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.874 C2 C1 H5 122.736
C2 C1 H6 121.244 C2 C3 O4 169.042
H5 C1 H6 116.020
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.337      
2 C 0.489      
3 C 0.231      
4 O -0.367      
5 H -0.366      
6 H -0.325      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.892 -1.653 0.000 2.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.023 -0.908 0.000
y -0.908 -22.919 0.000
z 0.000 0.000 -23.002
Traceless
 xyz
x 0.937 -0.908 0.000
y -0.908 -0.406 0.000
z 0.000 0.000 -0.531
Polar
3z2-r2-1.062
x2-y20.896
xy-0.908
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.081 -2.669 0.000
y -2.669 9.311 0.000
z 0.000 0.000 3.796


<r2> (average value of r2) Å2
<r2> 80.522
(<r2>)1/2 8.973