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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: wB97X-D/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 wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-190.596404
Energy at 298.15K 
HF Energy-190.596404
Nuclear repulsion energy88.204063
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 wB97X-D/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 3103 2956 25.71 197.52 0.11 0.19
2 A1 2372 2259 981.04 35.60 0.33 0.50
3 A1 1835 1748 42.09 0.14 0.47 0.64
4 A1 1465 1396 1.89 14.07 0.56 0.72
5 A1 944 900 5.88 41.47 0.27 0.43
6 B1 1023 974 21.08 0.88 0.75 0.86
7 B1 665 633 24.95 1.76 0.75 0.86
8 B1 226 215 0.39 4.91 0.75 0.86
9 B2 3191 3040 6.90 131.04 0.75 0.86
10 B2 1058 1007 1.72 0.19 0.75 0.86
11 B2 470 448 15.19 2.64 0.75 0.86
12 B2 122i 116i 17.45 0.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8115.0 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 7730.3 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 wB97X-D/cc-pVDZ
ABC
9.63296 0.13851 0.13654

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

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 -0.559
C3 0.000 0.000 0.724
O4 0.000 0.000 1.898
H5 0.000 0.932 -2.457
H6 0.000 -0.932 -2.457

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31852.60143.77571.09761.0976
C21.31851.28292.45722.11492.1149
C32.60141.28291.17433.31513.3151
O43.77572.45721.17434.45434.4543
H51.09762.11493.31514.45431.8635
H61.09762.11493.31514.45431.8635

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 121.905
C2 C1 H6 121.905 C2 C3 O4 180.000
H5 C1 H6 116.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.019      
2 C -0.023      
3 C -0.060      
4 O -0.111      
5 H 0.087      
6 H 0.087      


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 -2.546 2.546
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.380 0.000 0.000
y 0.000 -22.197 0.000
z 0.000 0.000 -21.161
Traceless
 xyz
x -0.701 0.000 0.000
y 0.000 -0.426 0.000
z 0.000 0.000 1.127
Polar
3z2-r22.254
x2-y2-0.183
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.110 0.000 0.000
y 0.000 2.857 0.000
z 0.000 0.000 10.252


<r2> (average value of r2) Å2
<r2> 82.497
(<r2>)1/2 9.083

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-190.597462
Energy at 298.15K 
HF Energy-190.597462
Nuclear repulsion energy88.480932
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 wB97X-D/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' 3201 3050 6.62 116.40 0.71 0.83
2 A' 3111 2963 25.36 154.25 0.11 0.20
3 A' 2271 2163 999.49 40.25 0.37 0.54
4 A' 1801 1716 10.59 4.21 0.36 0.53
5 A' 1468 1398 1.03 16.06 0.58 0.73
6 A' 1066 1016 19.74 5.76 0.10 0.18
7 A' 967 921 3.03 32.02 0.20 0.33
8 A' 514 490 16.45 5.53 0.62 0.77
9 A' 159 151 23.94 6.55 0.75 0.86
10 A" 1027 979 19.71 1.11 0.75 0.86
11 A" 716 682 18.20 2.62 0.75 0.86
12 A" 274 261 2.07 6.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8287.5 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 7894.7 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 wB97X-D/cc-pVDZ
ABC
5.02514 0.14571 0.14161

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.023 -1.506 0.000
C2 0.000 -0.660 0.000
C3 -0.351 0.600 0.000
O4 -0.870 1.645 0.000
H5 2.070 -1.176 0.000
H6 0.860 -2.590 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32772.51523.67671.09791.0959
C21.32771.30842.46442.13322.1129
C32.51521.30841.16703.00263.4125
O43.67672.46441.16704.07464.5753
H51.09792.13323.00264.07461.8613
H61.09592.11293.41254.57531.8613

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.163 C2 C1 H5 122.875
C2 C1 H6 121.041 C2 C3 O4 169.168
H5 C1 H6 116.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.028      
2 C -0.247      
3 C 0.174      
4 O -0.105      
5 H 0.072      
6 H 0.077      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.834 -1.350 0.000 2.277
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.512 -1.092 0.000
y -1.092 -22.328 0.000
z 0.000 0.000 -22.511
Traceless
 xyz
x 0.907 -1.092 0.000
y -1.092 -0.317 0.000
z 0.000 0.000 -0.591
Polar
3z2-r2-1.181
x2-y20.816
xy-1.092
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.006 -2.766 0.000
y -2.766 8.177 0.000
z 0.000 0.000 2.169


<r2> (average value of r2) Å2
<r2> 80.058
(<r2>)1/2 8.948