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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: mPW1PW91/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 mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-190.626253
Energy at 298.15K 
HF Energy-190.626253
Nuclear repulsion energy88.215295
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 mPW1PW91/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 3104 2975 30.87 228.04 0.10 0.19
2 A1 2350 2252 1010.93 48.62 0.52 0.68
3 A1 1814 1738 42.34 2.47 0.40 0.57
4 A1 1468 1407 2.15 11.30 0.56 0.72
5 A1 938 899 6.51 52.11 0.16 0.28
6 B1 1030 987 24.53 1.70 0.75 0.86
7 B1 631 605 18.57 0.19 0.75 0.86
8 B1 205 197 0.62 2.00 0.75 0.86
9 B2 3184 3051 5.97 140.21 0.75 0.86
10 B2 1051 1007 2.14 0.00 0.75 0.86
11 B2 444 426 6.76 2.88 0.75 0.86
12 B2 173i 165i 15.87 0.13 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8022.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 7688.3 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 mPW1PW91/aug-cc-pVDZ
ABC
9.70077 0.13852 0.13657

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-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 -0.558
C3 0.000 0.000 0.723
O4 0.000 0.000 1.899
H5 0.000 0.929 -2.458
H6 0.000 -0.929 -2.458

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31982.60063.77601.09501.0950
C21.31981.28072.45622.11492.1149
C32.60061.28071.17553.31373.3137
O43.77602.45621.17554.45424.4542
H51.09502.11493.31374.45421.8570
H61.09502.11493.31374.45421.8570

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 122.007
C2 C1 H6 122.007 C2 C3 O4 180.000
H5 C1 H6 115.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.323      
2 C 0.339      
3 C 0.303      
4 O -0.425      
5 H -0.270      
6 H -0.270      


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 -2.852 2.852
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.787 0.000 0.000
y 0.000 -22.561 0.000
z 0.000 0.000 -21.921
Traceless
 xyz
x -0.547 0.000 0.000
y 0.000 -0.207 0.000
z 0.000 0.000 0.753
Polar
3z2-r21.507
x2-y2-0.227
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.691 0.000 0.000
y 0.000 4.180 0.000
z 0.000 0.000 11.292


<r2> (average value of r2) Å2
<r2> 82.799
(<r2>)1/2 9.099

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-190.627683
Energy at 298.15K 
HF Energy-190.627683
Nuclear repulsion energy88.495283
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 mPW1PW91/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' 3203 3069 5.48 116.03 0.72 0.83
2 A' 3115 2985 28.84 178.94 0.11 0.19
3 A' 2246 2152 1025.39 54.67 0.53 0.70
4 A' 1781 1706 10.08 6.58 0.17 0.29
5 A' 1471 1410 1.18 11.71 0.60 0.75
6 A' 1064 1020 21.85 4.61 0.02 0.04
7 A' 962 922 3.21 42.09 0.11 0.19
8 A' 507 486 12.60 4.53 0.75 0.86
9 A' 168 161 23.52 5.84 0.72 0.84
10 A" 1037 994 24.43 1.92 0.75 0.86
11 A" 703 674 12.12 0.34 0.75 0.86
12 A" 271 260 1.64 2.52 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8263.6 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 7919.0 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 mPW1PW91/aug-cc-pVDZ
ABC
5.08603 0.14567 0.14162

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 1.019 -1.510 0.000
C2 0.000 -0.658 0.000
C3 -0.347 0.601 0.000
O4 -0.869 1.647 0.000
H5 2.064 -1.184 0.000
H6 0.854 -2.590 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32882.51463.67831.09491.0930
C21.32881.30542.46262.13042.1133
C32.51461.30541.16873.00003.4100
O43.67832.46261.16874.07624.5742
H51.09492.13043.00004.07621.8558
H61.09302.11333.41004.57421.8558

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 145.332 C2 C1 H5 122.749
C2 C1 H6 121.222 C2 C3 O4 168.911
H5 C1 H6 116.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.294      
2 C 0.496      
3 C 0.237      
4 O -0.378      
5 H -0.345      
6 H -0.303      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.920 -1.636 0.000 2.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.948 -0.913 0.000
y -0.913 -22.906 0.000
z 0.000 0.000 -22.956
Traceless
 xyz
x 0.983 -0.913 0.000
y -0.913 -0.453 0.000
z 0.000 0.000 -0.529
Polar
3z2-r2-1.059
x2-y20.957
xy-0.913
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.095 -2.672 0.000
y -2.672 9.239 0.000
z 0.000 0.000 3.792


<r2> (average value of r2) Å2
<r2> 80.352
(<r2>)1/2 8.964