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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/daug-cc-pVTZ

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 B3LYPultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-190.734663
Energy at 298.15K 
HF Energy-190.734663
Nuclear repulsion energy88.634081
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 B3LYPultrafine/daug-cc-pVTZ
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 3068 3068 31.01 235.41 0.11 0.19
2 A1 2303 2303 988.41 45.88 0.54 0.70
3 A1 1787 1787 38.95 2.91 0.58 0.73
4 A1 1487 1487 3.47 11.92 0.53 0.70
5 A1 928 928 6.25 51.96 0.15 0.26
6 B1 1027 1027 23.09 1.76 0.75 0.86
7 B1 647 647 18.67 0.18 0.75 0.86
8 B1 220 220 0.41 1.94 0.75 0.86
9 B2 3131 3131 7.18 147.39 0.75 0.86
10 B2 1071 1071 2.41 0.00 0.75 0.86
11 B2 457 457 7.85 2.95 0.75 0.86
12 B2 127i 127i 14.30 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7998.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7998.0 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 B3LYPultrafine/daug-cc-pVTZ
ABC
9.85510 0.13988 0.13792

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.868
C2 0.000 0.000 -0.555
C3 0.000 0.000 0.717
O4 0.000 0.000 1.890
H5 0.000 0.921 -2.446
H6 0.000 -0.921 -2.446

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31312.58493.75821.08781.0878
C21.31311.27192.44512.10392.1039
C32.58491.27191.17323.29483.2948
O43.75822.44511.17324.43344.4334
H51.08782.10393.29484.43341.8424
H61.08782.10393.29484.43341.8424

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 122.125
C2 C1 H6 122.125 C2 C3 O4 180.000
H5 C1 H6 115.750
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.887      
2 C 1.010      
3 C 0.540      
4 O -1.061      
5 H 0.199      
6 H 0.199      


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 -2.829 2.829
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.880 0.000 0.000
y 0.000 -22.667 0.000
z 0.000 0.000 -22.318
Traceless
 xyz
x -0.387 0.000 0.000
y 0.000 -0.068 0.000
z 0.000 0.000 0.455
Polar
3z2-r20.910
x2-y2-0.212
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.837 0.000 0.000
y 0.000 4.319 0.000
z 0.000 0.000 11.320


<r2> (average value of r2) Å2
<r2> 82.246
(<r2>)1/2 9.069

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/daug-cc-pVTZ
 hartrees
Energy at 0K-190.735400
Energy at 298.15K 
HF Energy-190.735400
Nuclear repulsion energy88.830555
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 B3LYPultrafine/daug-cc-pVTZ
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' 3146 3146 6.77 128.18 0.70 0.82
2 A' 3075 3075 29.83 195.34 0.11 0.20
3 A' 2227 2227 1005.75 52.46 0.54 0.70
4 A' 1765 1765 12.83 4.24 0.26 0.41
5 A' 1489 1489 1.44 12.21 0.57 0.73
6 A' 1076 1076 17.62 2.46 0.04 0.08
7 A' 948 948 3.30 44.88 0.11 0.20
8 A' 498 498 12.47 4.35 0.74 0.85
9 A' 152 152 22.21 5.05 0.71 0.83
10 A" 1032 1032 22.81 1.88 0.75 0.86
11 A" 695 695 13.76 0.27 0.75 0.86
12 A" 266 266 0.92 2.49 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8184.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8184.6 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 B3LYPultrafine/daug-cc-pVTZ
ABC
5.88667 0.14510 0.14161

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.912 -1.584 0.000
C2 0.000 -0.630 0.000
C3 -0.312 0.623 0.000
O4 -0.777 1.694 0.000
H5 1.980 -1.376 0.000
H6 0.636 -2.634 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31982.52303.68711.08781.0859
C21.31981.29062.45002.11582.1025
C32.52301.29061.16783.04083.3916
O43.68712.45001.16784.12604.5524
H51.08782.11583.04084.12601.8408
H61.08592.10253.39164.55241.8408

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.270 C2 C1 H5 122.705
C2 C1 H6 121.551 C2 C3 O4 170.510
H5 C1 H6 115.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.585      
2 C 0.771      
3 C 0.179      
4 O -0.994      
5 H 0.411      
6 H 0.219      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.733 -1.896 0.000 2.568
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.261 -0.745 0.000
y -0.745 -22.992 0.000
z 0.000 0.000 -22.990
Traceless
 xyz
x 0.730 -0.745 0.000
y -0.745 -0.366 0.000
z 0.000 0.000 -0.364
Polar
3z2-r2-0.728
x2-y20.731
xy-0.745
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.828 -2.512 0.000
y -2.512 9.677 0.000
z 0.000 0.000 3.884


<r2> (average value of r2) Å2
<r2> 80.472
(<r2>)1/2 8.971