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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-190.462272
Energy at 298.15K 
HF Energy-190.462272
Nuclear repulsion energy87.351779
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 PBEPBE/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 2999 2980 36.94 274.64 0.11 0.19
2 A1 2265 2251 775.40 36.31 0.54 0.70
3 A1 1737 1726 35.11 4.34 0.75 0.86
4 A1 1416 1407 2.92 13.80 0.52 0.69
5 A1 903 898 7.33 49.69 0.16 0.28
6 B1 978 972 24.11 0.70 0.75 0.86
7 B1 591 587 13.29 0.06 0.75 0.86
8 B1 199 198 0.53 1.92 0.75 0.86
9 B2 3070 3052 9.42 176.09 0.75 0.86
10 B2 1011 1005 1.53 0.03 0.75 0.86
11 B2 400 398 3.30 2.38 0.75 0.86
12 B2 202i 201i 14.59 0.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7683.5 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 7636.6 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 PBEPBE/aug-cc-pVDZ
ABC
9.55215 0.13593 0.13402

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.894
C2 0.000 0.000 -0.563
C3 0.000 0.000 0.726
O4 0.000 0.000 1.918
H5 0.000 0.936 -2.482
H6 0.000 -0.936 -2.482

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33092.62053.81241.10501.1050
C21.33091.28962.48152.13472.1347
C32.62051.28961.19193.34193.3419
O43.81242.48151.19194.49864.4986
H51.10502.13473.34194.49861.8714
H61.10502.13473.34194.49861.8714

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 122.135
C2 C1 H6 122.135 C2 C3 O4 180.000
H5 C1 H6 115.729
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.479      
2 C 0.255      
3 C 0.395      
4 O -0.394      
5 H -0.367      
6 H -0.367      


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 -2.718 2.718
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.920 0.000 0.000
y 0.000 -22.805 0.000
z 0.000 0.000 -22.132
Traceless
 xyz
x -0.452 0.000 0.000
y 0.000 -0.279 0.000
z 0.000 0.000 0.731
Polar
3z2-r21.462
x2-y2-0.115
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.769 0.000 0.000
y 0.000 4.357 0.000
z 0.000 0.000 11.723


<r2> (average value of r2) Å2
<r2> 84.232
(<r2>)1/2 9.178

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at PBEPBE/aug-cc-pVDZ
 hartrees
Energy at 0K-190.464430
Energy at 298.15K 
HF Energy-190.464430
Nuclear repulsion energy87.646226
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 PBEPBE/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' 3101 3083 6.88 133.37 0.71 0.83
2 A' 3017 2998 30.97 206.96 0.11 0.21
3 A' 2146 2133 758.60 47.42 0.54 0.70
4 A' 1698 1688 8.65 4.12 0.30 0.46
5 A' 1417 1409 1.08 13.08 0.58 0.73
6 A' 1028 1022 17.23 4.91 0.02 0.05
7 A' 929 923 3.81 38.96 0.11 0.20
8 A' 480 477 8.07 4.45 0.74 0.85
9 A' 186 185 18.85 6.51 0.70 0.82
10 A" 985 979 24.49 0.98 0.75 0.86
11 A" 679 675 7.32 0.17 0.75 0.86
12 A" 264 262 1.50 2.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7965.3 cm-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 7916.7 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 PBEPBE/aug-cc-pVDZ
ABC
4.75409 0.14379 0.13956

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.065 -1.490 0.000
C2 0.000 -0.674 0.000
C3 -0.353 0.596 0.000
O4 -0.915 1.639 0.000
H5 2.106 -1.122 0.000
H6 0.941 -2.585 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.34172.52243.70311.10441.1022
C21.34171.31812.48772.15342.1303
C32.52241.31811.18503.00003.4343
O43.70312.48771.18504.09284.6142
H51.10442.15343.00004.09281.8707
H61.10222.13033.43434.61421.8707

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 143.009 C2 C1 H5 123.067
C2 C1 H6 120.995 C2 C3 O4 167.272
H5 C1 H6 115.938
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.427      
2 C 0.462      
3 C 0.298      
4 O -0.341      
5 H -0.448      
6 H -0.398      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.888 -1.484 0.000 2.401
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.158 -0.924 0.000
y -0.924 -23.151 0.000
z 0.000 0.000 -23.102
Traceless
 xyz
x 0.968 -0.924 0.000
y -0.924 -0.521 0.000
z 0.000 0.000 -0.447
Polar
3z2-r2-0.895
x2-y20.993
xy-0.924
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.471 -2.783 0.000
y -2.783 9.401 0.000
z 0.000 0.000 3.891


<r2> (average value of r2) Å2
<r2> 81.434
(<r2>)1/2 9.024