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All results from a given calculation for C3H2O (Propadienal)

using model chemistry: B1B95/STO-3G

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/STO-3G
 hartrees
Energy at 0K-188.110304
Energy at 298.15K 
HF Energy-188.110304
Nuclear repulsion energy86.925470
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/STO-3G
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 3340 2949 6.11 89.96 0.13 0.23
2 A1 2450 2164 375.67 24.69 0.33 0.49
3 A1 1887 1667 5.43 1.40 0.74 0.85
4 A1 1603 1415 0.64 24.19 0.68 0.81
5 A1 965 852 0.48 25.49 0.31 0.47
6 B1 1031 911 13.26 0.00 0.75 0.86
7 B1 630 556 7.40 2.73 0.75 0.86
8 B1 230 203 0.01 1.85 0.75 0.86
9 B2 3470 3064 0.06 69.85 0.75 0.86
10 B2 1136 1003 0.82 0.00 0.75 0.86
11 B2 378 333 8.73 0.61 0.75 0.86
12 B2 44i 39i 9.88 0.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8537.5 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 7538.6 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 B1B95/STO-3G
ABC
9.71607 0.13503 0.13318

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.890
C2 0.000 0.000 -0.572
C3 0.000 0.000 0.711
O4 0.000 0.000 1.936
H5 0.000 0.928 -2.489
H6 0.000 -0.928 -2.489

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31802.60123.82611.10411.1041
C21.31801.28322.50812.12932.1293
C32.60121.28321.22493.33153.3315
O43.82612.50811.22494.52084.5208
H51.10412.12933.33154.52081.8556
H61.10412.12933.33154.52081.8556

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 122.827
C2 C1 H6 122.827 C2 C3 O4 180.000
H5 C1 H6 114.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.118      
2 C -0.090      
3 C 0.139      
4 O -0.123      
5 H 0.096      
6 H 0.096      


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 -1.488 1.488
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.275 0.000 0.000
y 0.000 -20.301 0.000
z 0.000 0.000 -19.938
Traceless
 xyz
x -0.156 0.000 0.000
y 0.000 -0.195 0.000
z 0.000 0.000 0.351
Polar
3z2-r20.701
x2-y20.026
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.643 0.000 0.000
y 0.000 1.130 0.000
z 0.000 0.000 7.240


<r2> (average value of r2) Å2
<r2> 83.123
(<r2>)1/2 9.117

Conformer 2 (CS (bent))

Jump to S1C1
Energy calculated at B1B95/STO-3G
 hartrees
Energy at 0K-188.110318
Energy at 298.15K 
HF Energy-188.110318
Nuclear repulsion energy86.937241
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/STO-3G
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' 3473 3067 0.15 69.15 0.74 0.85
2 A' 3342 2951 6.54 87.12 0.13 0.23
3 A' 2428 2144 367.34 25.44 0.33 0.50
4 A' 1885 1664 7.03 1.29 0.72 0.84
5 A' 1602 1414 0.83 24.20 0.68 0.81
6 A' 1133 1001 2.06 0.27 0.15 0.25
7 A' 968 854 0.34 24.63 0.29 0.45
8 A' 383 338 8.64 0.81 0.67 0.80
9 A' 64 57 10.06 0.86 0.75 0.86
10 A" 1030 910 13.48 0.03 0.75 0.86
11 A" 643 567 6.66 2.96 0.75 0.86
12 A" 235 208 0.09 2.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 8592.5 cm-1
Scaled (by 0.883) Zero Point Vibrational Energy (zpe) 7587.2 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/STO-3G
ABC
8.80635 0.13577 0.13371

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.402 -1.841 0.000
C2 0.000 -0.584 0.000
C3 -0.120 0.698 0.000
O4 -0.357 1.898 0.000
H5 1.467 -2.133 0.000
H6 -0.303 -2.689 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6
C11.31922.59133.81541.10451.1032
C21.31921.28742.50822.13332.1266
C32.59131.28741.22423.24493.3916
O43.81542.50821.22424.42494.5878
H51.10452.13333.24494.42491.8557
H61.10322.12663.39164.58781.8557

picture of Propadienal state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 167.586 C2 C1 H5 123.081
C2 C1 H6 122.522 C2 C3 O4 174.130
H5 C1 H6 114.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.119      
2 C -0.090      
3 C 0.140      
4 O -0.123      
5 H 0.095      
6 H 0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.504 -1.384 0.000 1.473
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.241 -0.284 0.000
y -0.284 -20.036 0.000
z 0.000 0.000 -20.283
Traceless
 xyz
x -0.081 -0.284 0.000
y -0.284 0.226 0.000
z 0.000 0.000 -0.145
Polar
3z2-r2-0.289
x2-y2-0.204
xy-0.284
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.379 -1.103 0.000
y -1.103 6.988 0.000
z 0.000 0.000 0.650


<r2> (average value of r2) Å2
<r2> 82.838
(<r2>)1/2 9.102