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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B3PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
1 2 no CS cis 1A'

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-191.840434
Energy at 298.15K 
HF Energy-191.840434
Nuclear repulsion energy102.971544
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 B3PW91/6-31G**
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' 3259 3123 5.70      
2 A' 3206 3073 1.90      
3 A' 3161 3029 5.33      
4 A' 2897 2777 103.59      
5 A' 1820 1744 214.10      
6 A' 1703 1632 2.63      
7 A' 1461 1400 11.39      
8 A' 1398 1340 6.62      
9 A' 1297 1243 3.32      
10 A' 1176 1127 35.98      
11 A' 926 887 20.83      
12 A' 573 549 6.03      
13 A' 315 302 9.32      
14 A" 1042 998 8.64      
15 A" 1023 981 7.87      
16 A" 993 952 40.72      
17 A" 609 583 8.71      
18 A" 172 165 3.93      

Unscaled Zero Point Vibrational Energy (zpe) 13514.4 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12952.2 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 B3PW91/6-31G**
ABC
1.59850 0.15506 0.14135

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.149 -0.746 0.000
C2 0.000 0.720 0.000
C3 1.211 1.285 0.000
O4 -1.216 -1.324 0.000
H5 0.813 -1.307 0.000
H6 -0.917 1.304 0.000
H7 1.350 2.362 0.000
H8 2.113 0.676 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47272.44441.21341.11452.18893.45012.6715
C21.47271.33662.37782.18411.08732.12572.1132
C32.44441.33663.56342.62312.12771.08551.0885
O41.21342.37783.56342.02942.64514.49073.8832
H51.11452.18412.62312.02943.13283.70842.3710
H62.18891.08732.12772.64513.13282.50083.0940
H73.45012.12571.08554.49073.70842.50081.8509
H82.67152.11321.08853.88322.37103.09401.8509

picture of Acrolein state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.860 C1 C2 H6 116.717
C2 C1 O4 124.275 C2 C1 H5 114.455
C2 C3 H7 122.373 C2 C3 H8 120.901
C3 C2 H6 122.422 O4 C1 H5 121.270
H7 C3 H8 116.725
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.266      
2 C -0.112      
3 C -0.274      
4 O -0.413      
5 H 0.086      
6 H 0.149      
7 H 0.153      
8 H 0.145      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.398 2.076 0.000 3.172
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.844 -2.507 0.000
y -2.507 -23.458 0.000
z 0.000 0.000 -24.314
Traceless
 xyz
x 0.041 -2.507 0.000
y -2.507 0.621 0.000
z 0.000 0.000 -0.663
Polar
3z2-r2-1.325
x2-y2-0.387
xy-2.507
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.721 1.688 0.000
y 1.688 6.200 0.000
z 0.000 0.000 2.134


<r2> (average value of r2) Å2
<r2> 83.278
(<r2>)1/2 9.126

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B3PW91/6-31G**
 hartrees
Energy at 0K-191.837719
Energy at 298.15K 
HF Energy-191.837719
Nuclear repulsion energy104.578254
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 B3PW91/6-31G**
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' 3272 3136 2.08      
2 A' 3192 3059 10.59      
3 A' 3170 3039 5.34      
4 A' 2928 2806 148.72      
5 A' 1818 1742 101.61      
6 A' 1691 1620 67.49      
7 A' 1442 1382 26.84      
8 A' 1429 1370 17.18      
9 A' 1315 1260 2.33      
10 A' 1068 1024 5.05      
11 A' 946 907 60.83      
12 A' 684 655 10.66      
13 A' 285 273 7.20      
14 A" 1040 997 6.58      
15 A" 1030 987 26.44      
16 A" 1004 962 16.07      
17 A" 561 538 7.67      
18 A" 183 175 7.40      

Unscaled Zero Point Vibrational Energy (zpe) 13528.9 cm-1
Scaled (by 0.9584) Zero Point Vibrational Energy (zpe) 12966.1 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 B3PW91/6-31G**
ABC
0.76019 0.20909 0.16398

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.888 -0.287 0.000
C2 0.000 0.899 0.000
C3 1.330 0.767 0.000
O4 -0.496 -1.437 0.000
H5 -1.977 -0.063 0.000
H6 -0.476 1.878 0.000
H7 1.995 1.625 0.000
H8 1.773 -0.225 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.48192.45631.21491.11142.20383.46002.6620
C21.48191.33662.38772.19861.08822.12322.0993
C32.45631.33662.86193.40972.11991.08551.0868
O41.21492.38772.86192.02043.31453.94692.5717
H51.11142.19863.40972.02042.45364.31603.7534
H62.20381.08822.11993.31452.45362.48373.0787
H73.46002.12321.08553.94694.31602.48371.8636
H82.66202.09931.08682.57173.75343.07871.8636

picture of Acrolein state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.176 C1 C2 H6 117.248
C2 C1 O4 124.300 C2 C1 H5 115.196
C2 C3 H7 122.132 C2 C3 H8 119.702
C3 C2 H6 121.576 O4 C1 H5 120.504
H7 C3 H8 118.166
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.259      
2 C -0.145      
3 C -0.241      
4 O -0.408      
5 H 0.091      
6 H 0.130      
7 H 0.146      
8 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.287 2.630 0.000 2.646
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.820 -0.638 0.000
y -0.638 -25.521 0.000
z 0.000 0.000 -24.289
Traceless
 xyz
x 5.085 -0.638 0.000
y -0.638 -3.467 0.000
z 0.000 0.000 -1.618
Polar
3z2-r2-3.237
x2-y25.702
xy-0.638
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.920 0.525 0.000
y 0.525 5.565 0.000
z 0.000 0.000 2.130


<r2> (average value of r2) Å2
<r2> 74.680
(<r2>)1/2 8.642