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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: BLYP/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 BLYP/cc-pVTZ
 hartrees
Energy at 0K-190.689645
Energy at 298.15K 
HF Energy-190.689645
Nuclear repulsion energy87.904201
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 BLYP/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 2980 2971 38.71 249.12 0.12 0.22
2 A1 2235 2228 750.40 26.32 0.42 0.59
3 A1 1722 1717 27.43 3.06 0.50 0.67
4 A1 1452 1447 4.65 17.30 0.50 0.67
5 A1 899 896 6.69 40.28 0.24 0.39
6 B1 982 979 22.23 0.30 0.75 0.86
7 B1 620 618 15.68 0.48 0.75 0.86
8 B1 217 217 0.26 3.28 0.75 0.86
9 B2 3034 3025 14.68 159.95 0.75 0.86
10 B2 1045 1041 1.48 0.32 0.75 0.86
11 B2 424 422 6.96 2.33 0.75 0.86
12 B2 154i 154i 14.34 0.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7727.5 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 7704.4 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 BLYP/cc-pVTZ
ABC
9.75899 0.13765 0.13574

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.882
C2 0.000 0.000 -0.559
C3 0.000 0.000 0.720
O4 0.000 0.000 1.907
H5 0.000 0.926 -2.467
H6 0.000 -0.926 -2.467

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.32242.60163.78881.09521.0952
C21.32241.27912.46642.12042.1204
C32.60161.27911.18733.31863.3186
O43.78882.46641.18734.47104.4710
H51.09522.12043.31864.47101.8515
H61.09522.12043.31864.47101.8515

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 122.301
C2 C1 H6 122.301 C2 C3 O4 180.000
H5 C1 H6 115.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.256      
2 C -0.101      
3 C 0.283      
4 O -0.179      
5 H 0.127      
6 H 0.127      


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 -2.618 2.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.776 0.000 0.000
y 0.000 -22.702 0.000
z 0.000 0.000 -22.073
Traceless
 xyz
x -0.389 0.000 0.000
y 0.000 -0.277 0.000
z 0.000 0.000 0.666
Polar
3z2-r21.331
x2-y2-0.075
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.911 0.000 0.000
y 0.000 3.572 0.000
z 0.000 0.000 11.023


<r2> (average value of r2) Å2
<r2> 83.277
(<r2>)1/2 9.126

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-190.690931
Energy at 298.15K 
HF Energy-190.690931
Nuclear repulsion energy88.126790
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 BLYP/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' 3061 3052 11.83 137.75 0.67 0.81
2 A' 2994 2985 35.13 195.73 0.14 0.24
3 A' 2140 2134 740.95 34.41 0.44 0.61
4 A' 1694 1689 8.66 1.50 0.70 0.83
5 A' 1453 1448 1.46 16.93 0.53 0.70
6 A' 1052 1049 14.68 3.58 0.14 0.25
7 A' 921 918 3.40 33.48 0.17 0.29
8 A' 478 477 9.55 4.97 0.70 0.82
9 A' 174 173 18.20 6.37 0.74 0.85
10 A" 989 986 22.18 0.50 0.75 0.86
11 A" 681 679 10.36 0.90 0.75 0.86
12 A" 266 265 1.44 3.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7950.9 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 7927.1 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 BLYP/cc-pVTZ
ABC
5.36159 0.14390 0.14014

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.984 -1.546 0.000
C2 0.000 -0.649 0.000
C3 -0.330 0.611 0.000
O4 -0.843 1.674 0.000
H5 2.044 -1.270 0.000
H6 0.776 -2.618 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.33132.52553.70271.09471.0926
C21.33131.30262.47212.13592.1166
C32.52551.30261.18103.02863.4135
O43.70272.47211.18104.12384.5882
H51.09472.13593.02864.12381.8503
H61.09262.11663.41354.58821.8503

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 147.004 C2 C1 H5 123.092
C2 C1 H6 121.363 C2 C3 O4 168.917
H5 C1 H6 115.545
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.197      
2 C -0.093      
3 C 0.187      
4 O -0.147      
5 H 0.125      
6 H 0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.732 -1.605 0.000 2.361
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.163 -0.851 0.000
y -0.851 -22.949 0.000
z 0.000 0.000 -22.889
Traceless
 xyz
x 0.756 -0.851 0.000
y -0.851 -0.423 0.000
z 0.000 0.000 -0.333
Polar
3z2-r2-0.667
x2-y20.786
xy-0.851
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.552 -2.734 0.000
y -2.734 9.034 0.000
z 0.000 0.000 2.956


<r2> (average value of r2) Å2
<r2> 81.096
(<r2>)1/2 9.005