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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: HF/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 HF/aug-cc-pVTZ
 hartrees
Energy at 0K-189.610220
Energy at 298.15K 
HF Energy-189.610220
Nuclear repulsion energy89.768399
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 HF/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 3248 2957 29.76 165.81 0.10 0.19
2 A1 2455 2235 1788.26 96.05 0.49 0.65
3 A1 1934 1761 54.28 14.89 0.05 0.09
4 A1 1601 1457 2.97 9.17 0.58 0.74
5 A1 990 901 4.48 67.57 0.15 0.26
6 B1 1156 1053 23.86 6.24 0.75 0.86
7 B1 728 662 37.01 1.01 0.75 0.86
8 B1 231 210 1.01 3.22 0.75 0.86
9 B2 3321 3024 4.68 110.65 0.75 0.86
10 B2 1157 1053 5.29 0.02 0.75 0.86
11 B2 547 498 18.98 5.04 0.75 0.86
12 B2 52i 47i 18.50 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8657.4 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7881.7 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 HF/aug-cc-pVTZ
ABC
9.99076 0.14320 0.14118

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.849
C2 0.000 0.000 -0.548
C3 0.000 0.000 0.718
O4 0.000 0.000 1.864
H5 0.000 0.915 -2.417
H6 0.000 -0.915 -2.417

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30132.56673.71281.07691.0769
C21.30131.26542.41162.08112.0811
C32.56671.26541.14613.26553.2655
O43.71282.41161.14614.37754.3775
H51.07692.08113.26554.37751.8299
H61.07692.08113.26554.37751.8299

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 121.831
C2 C1 H6 121.831 C2 C3 O4 180.000
H5 C1 H6 116.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -1.185      
2 C 1.173      
3 C -0.194      
4 O -0.526      
5 H 0.366      
6 H 0.366      


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 -3.093 3.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.093 0.000 0.000
y 0.000 -22.663 0.000
z 0.000 0.000 -22.179
Traceless
 xyz
x -0.672 0.000 0.000
y 0.000 -0.027 0.000
z 0.000 0.000 0.700
Polar
3z2-r21.399
x2-y2-0.430
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.746 0.000 0.000
y 0.000 4.073 0.000
z 0.000 0.000 10.932


<r2> (average value of r2) Å2
<r2> 80.696
(<r2>)1/2 8.983

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-189.610282
Energy at 298.15K 
HF Energy-189.610282
Nuclear repulsion energy89.866039
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 HF/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' 3323 3025 5.40 106.33 0.73 0.84
2 A' 3248 2957 31.10 151.37 0.11 0.19
3 A' 2410 2194 1851.09 93.38 0.50 0.67
4 A' 1925 1753 26.46 21.47 0.11 0.20
5 A' 1602 1459 1.65 10.28 0.60 0.75
6 A' 1156 1052 22.61 1.42 0.05 0.10
7 A' 998 908 2.38 63.28 0.12 0.22
8 A' 562 512 24.67 5.92 0.75 0.85
9 A' 69 63 32.27 3.01 0.75 0.86
10 A" 1159 1055 23.48 6.24 0.75 0.86
11 A" 749 682 33.76 1.14 0.75 0.86
12 A" 259 236 0.02 3.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8730.4 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 7948.1 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 HF/aug-cc-pVTZ
ABC
7.49901 0.14576 0.14298

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.682 -1.698 0.000
C2 0.000 -0.586 0.000
C3 -0.241 0.666 0.000
O4 -0.576 1.759 0.000
H5 1.760 -1.709 0.000
H6 0.197 -2.658 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.30422.53783.67821.07741.0762
C21.30421.27532.41452.08732.0813
C32.53781.27531.14263.10543.3530
O43.67822.41451.14264.18064.4838
H51.07742.08733.10544.18061.8286
H61.07622.08133.35304.48381.8286

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 159.347 C2 C1 H5 122.137
C2 C1 H6 121.635 C2 C3 O4 173.866
H5 C1 H6 116.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.985      
2 C 0.944      
3 C -0.265      
4 O -0.477      
5 H 0.428      
6 H 0.355      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.498 -2.495 0.000 2.910
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.409 -0.675 0.000
y -0.675 -22.595 0.000
z 0.000 0.000 -23.163
Traceless
 xyz
x 0.470 -0.675 0.000
y -0.675 0.191 0.000
z 0.000 0.000 -0.661
Polar
3z2-r2-1.322
x2-y20.187
xy-0.675
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.956 -2.050 0.000
y -2.050 10.031 0.000
z 0.000 0.000 3.776


<r2> (average value of r2) Å2
<r2> 79.867
(<r2>)1/2 8.937