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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B3LYPultrafine/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-190.734408
Energy at 298.15K 
HF Energy-190.734408
Nuclear repulsion energy88.636089
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/aug-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 2968 31.06 235.43 0.11 0.19
2 A1 2305 2230 990.76 46.67 0.53 0.69
3 A1 1788 1729 39.77 2.85 0.59 0.74
4 A1 1487 1439 3.53 11.82 0.53 0.70
5 A1 929 899 6.35 51.74 0.15 0.27
6 B1 1027 993 23.14 1.76 0.75 0.86
7 B1 648 627 18.94 0.18 0.75 0.86
8 B1 221 214 0.40 1.91 0.75 0.86
9 B2 3131 3029 7.22 147.66 0.75 0.86
10 B2 1071 1037 2.41 0.00 0.75 0.86
11 B2 457 442 7.92 2.84 0.75 0.86
12 B2 126i 122i 14.28 0.09 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8002.5 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 7742.4 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 B3LYPultrafine/aug-cc-pVTZ
ABC
9.85444 0.13989 0.13793

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-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
C11.31302.58493.75811.08781.0878
C21.31301.27182.44502.10392.1039
C32.58491.27181.17323.29473.2947
O43.75812.44501.17324.43324.4332
H51.08782.10393.29474.43321.8425
H61.08782.10393.29474.43321.8425

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 122.123
C2 C1 H6 122.123 C2 C3 O4 180.000
H5 C1 H6 115.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.967      
2 C 1.014      
3 C -0.093      
4 O -0.472      
5 H 0.259      
6 H 0.259      


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 -2.831 2.831
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 -22.338
Traceless
 xyz
x -0.378 0.000 0.000
y 0.000 -0.057 0.000
z 0.000 0.000 0.435
Polar
3z2-r20.871
x2-y2-0.214
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.809 0.000 0.000
y 0.000 4.291 0.000
z 0.000 0.000 11.314


<r2> (average value of r2) Å2
<r2> 82.247
(<r2>)1/2 9.069

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B3LYPultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-190.735123
Energy at 298.15K 
HF Energy-190.735123
Nuclear repulsion energy88.830261
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/aug-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 3044 6.81 128.59 0.70 0.82
2 A' 3076 2976 29.90 195.04 0.11 0.20
3 A' 2228 2156 1008.15 53.15 0.54 0.70
4 A' 1766 1709 13.32 4.24 0.26 0.42
5 A' 1489 1440 1.46 12.16 0.57 0.73
6 A' 1076 1041 17.47 2.46 0.04 0.07
7 A' 948 917 3.35 44.86 0.11 0.20
8 A' 499 483 12.55 4.26 0.75 0.85
9 A' 151 146 22.13 5.03 0.72 0.84
10 A" 1032 999 22.88 1.88 0.75 0.86
11 A" 695 673 13.92 0.29 0.75 0.86
12 A" 267 258 0.93 2.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8186.2 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 7920.2 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/aug-cc-pVTZ
ABC
5.90875 0.14505 0.14158

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.909 -1.586 0.000
C2 0.000 -0.629 0.000
C3 -0.311 0.623 0.000
O4 -0.774 1.695 0.000
H5 1.977 -1.382 0.000
H6 0.629 -2.635 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31972.52363.68771.08781.0859
C21.31971.29042.44992.11572.1025
C32.52361.29041.16783.04243.3914
O43.68772.44991.16784.12784.5522
H51.08782.11573.04244.12781.8409
H61.08592.10253.39144.55221.8409

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 150.420 C2 C1 H5 122.706
C2 C1 H6 121.550 C2 C3 O4 170.577
H5 C1 H6 115.744
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.696      
2 C 0.629      
3 C -0.121      
4 O -0.402      
5 H 0.335      
6 H 0.254      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.729 -1.907 0.000 2.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.262 -0.732 0.000
y -0.732 -22.998 0.000
z 0.000 0.000 -22.998
Traceless
 xyz
x 0.736 -0.732 0.000
y -0.732 -0.369 0.000
z 0.000 0.000 -0.368
Polar
3z2-r2-0.736
x2-y20.737
xy-0.732
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.800 -2.517 0.000
y -2.517 9.673 0.000
z 0.000 0.000 3.865


<r2> (average value of r2) Å2
<r2> 80.490
(<r2>)1/2 8.972