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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B1B95/6-311G**

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 B1B95/6-311G**
 hartrees
Energy at 0K-190.630040
Energy at 298.15K 
HF Energy-190.630040
Nuclear repulsion energy88.797387
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 B1B95/6-311G**
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 3095 2971 30.15 209.19 0.13 0.23
2 A1 2365 2271 963.53 32.61 0.38 0.55
3 A1 1827 1754 30.32 0.40 0.75 0.86
4 A1 1478 1419 2.47 15.48 0.56 0.72
5 A1 940 903 6.36 40.39 0.26 0.42
6 B1 1024 983 23.32 0.49 0.75 0.86
7 B1 665 638 27.68 1.29 0.75 0.86
8 B1 222 213 0.70 3.70 0.75 0.86
9 B2 3167 3040 10.87 136.80 0.75 0.86
10 B2 1064 1021 1.65 0.16 0.75 0.86
11 B2 482 463 16.26 2.29 0.75 0.86
12 B2 104i 100i 18.55 0.05 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8111.1 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 7787.4 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 B1B95/6-311G**
ABC
9.82406 0.14038 0.13840

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.865
C2 0.000 0.000 -0.554
C3 0.000 0.000 0.718
O4 0.000 0.000 1.886
H5 0.000 0.923 -2.442
H6 0.000 -0.923 -2.442

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31112.58283.75101.08821.0882
C21.31111.27172.43992.10152.1015
C32.58281.27171.16823.29183.2918
O43.75102.43991.16824.42534.4253
H51.08822.10153.29184.42531.8453
H61.08822.10153.29184.42531.8453

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 122.019
C2 C1 H6 122.019 C2 C3 O4 180.000
H5 C1 H6 115.961
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.150      
2 C -0.113      
3 C 0.185      
4 O -0.230      
5 H 0.154      
6 H 0.154      


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 -2.671 2.671
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.467 0.000 0.000
y 0.000 -22.267 0.000
z 0.000 0.000 -21.413
Traceless
 xyz
x -0.627 0.000 0.000
y 0.000 -0.327 0.000
z 0.000 0.000 0.954
Polar
3z2-r21.908
x2-y2-0.200
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.242 0.000 0.000
y 0.000 2.909 0.000
z 0.000 0.000 10.264


<r2> (average value of r2) Å2
<r2> 81.659
(<r2>)1/2 9.037

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-190.630431
Energy at 298.15K 
HF Energy-190.630431
Nuclear repulsion energy88.956472
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 B1B95/6-311G**
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' 3178 3051 10.45 127.67 0.70 0.83
2 A' 3100 2976 29.37 176.30 0.13 0.24
3 A' 2304 2212 978.28 36.28 0.40 0.57
4 A' 1808 1736 13.67 1.39 0.50 0.66
5 A' 1482 1423 1.12 15.87 0.58 0.73
6 A' 1067 1025 11.60 4.17 0.11 0.19
7 A' 956 918 4.22 35.04 0.22 0.36
8 A' 507 487 15.94 4.55 0.58 0.74
9 A' 125 120 21.63 5.54 0.72 0.84
10 A" 1028 987 23.63 0.64 0.75 0.86
11 A" 701 673 21.78 1.94 0.75 0.86
12 A" 259 249 0.60 4.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8257.5 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 7928.0 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 B1B95/6-311G**
ABC
6.35953 0.14460 0.14139

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.842 -1.627 0.000
C2 0.000 -0.615 0.000
C3 -0.291 0.638 0.000
O4 -0.715 1.722 0.000
H5 1.922 -1.492 0.000
H6 0.492 -2.656 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31652.53283.69341.08851.0867
C21.31651.28632.44402.11242.0999
C32.53281.28631.16403.07143.3862
O43.69342.44401.16404.15704.5419
H51.08852.11243.07144.15701.8436
H61.08672.09993.38624.54191.8436

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 153.344 C2 C1 H5 122.594
C2 C1 H6 121.511 C2 C3 O4 171.749
H5 C1 H6 115.895
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.178      
2 C -0.188      
3 C 0.289      
4 O -0.225      
5 H 0.149      
6 H 0.152      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.615 -1.897 0.000 2.491
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.817 -0.874 0.000
y -0.874 -22.181 0.000
z 0.000 0.000 -22.539
Traceless
 xyz
x 0.543 -0.874 0.000
y -0.874 -0.003 0.000
z 0.000 0.000 -0.540
Polar
3z2-r2-1.081
x2-y20.364
xy-0.874
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.403 -2.513 0.000
y -2.513 8.852 0.000
z 0.000 0.000 2.283


<r2> (average value of r2) Å2
<r2> 80.243
(<r2>)1/2 8.958