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All results from a given calculation for CH2CHCHO (Acrolein)

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

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 B3PW91/6-31+G**
 hartrees
Energy at 0K-191.849724
Energy at 298.15K 
HF Energy-191.849724
Nuclear repulsion energy102.890763
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 B3PW91/6-31+G**
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' 3258 3128 4.59      
2 A' 3205 3077 1.52      
3 A' 3160 3034 5.23      
4 A' 2917 2800 92.77      
5 A' 1798 1726 271.57      
6 A' 1692 1624 2.20      
7 A' 1456 1398 12.89      
8 A' 1389 1333 5.59      
9 A' 1296 1244 2.89      
10 A' 1179 1132 38.22      
11 A' 925 888 22.05      
12 A' 572 549 5.61      
13 A' 318 305 10.22      
14 A" 1033 991 13.62      
15 A" 1022 981 5.66      
16 A" 996 956 51.10      
17 A" 607 583 11.98      
18 A" 169 162 4.50      

Unscaled Zero Point Vibrational Energy (zpe) 13494.2 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 12955.7 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 B3PW91/6-31+G**
ABC
1.59651 0.15483 0.14114

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.149 -0.745 0.000
C2 0.000 0.719 0.000
C3 1.213 1.286 0.000
O4 -1.218 -1.324 0.000
H5 0.807 -1.315 0.000
H6 -0.917 1.305 0.000
H7 1.348 2.363 0.000
H8 2.116 0.677 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47202.44551.21561.11282.18893.45032.6743
C21.47201.33902.37862.18871.08762.12632.1162
C32.44551.33903.56672.63272.12991.08581.0887
O41.21562.37863.56672.02472.64584.49233.8882
H51.11282.18872.63272.02473.13603.71812.3840
H62.18891.08762.12992.64583.13602.50033.0967
H73.45032.12631.08584.49233.71812.50031.8524
H82.67432.11621.08873.88822.38403.09671.8524

picture of Acrolein state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.839 C1 C2 H6 116.760
C2 C1 O4 124.236 C2 C1 H5 115.009
C2 C3 H7 122.195 C2 C3 H8 120.971
C3 C2 H6 122.401 O4 C1 H5 120.755
H7 C3 H8 116.834
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.015      
2 C 0.139      
3 C -0.389      
4 O -0.380      
5 H 0.123      
6 H 0.180      
7 H 0.174      
8 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.677 2.231 0.000 3.485
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.717 -2.882 0.000
y -2.882 -24.069 0.000
z 0.000 0.000 -25.130
Traceless
 xyz
x -0.117 -2.882 0.000
y -2.882 0.854 0.000
z 0.000 0.000 -0.737
Polar
3z2-r2-1.474
x2-y2-0.647
xy-2.882
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.566 1.946 0.000
y 1.946 6.871 0.000
z 0.000 0.000 3.473


<r2> (average value of r2) Å2
<r2> 83.860
(<r2>)1/2 9.157

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B3PW91/6-31+G**
 hartrees
Energy at 0K-191.846289
Energy at 298.15K 
HF Energy-191.846289
Nuclear repulsion energy104.393159
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 B3PW91/6-31+G**
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' 3269 3139 1.53      
2 A' 3190 3063 10.84      
3 A' 3169 3042 5.20      
4 A' 2943 2826 135.12      
5 A' 1799 1727 133.02      
6 A' 1681 1614 76.48      
7 A' 1436 1379 40.83      
8 A' 1425 1368 4.80      
9 A' 1312 1260 2.39      
10 A' 1069 1027 4.92      
11 A' 942 904 63.61      
12 A' 683 656 11.24      
13 A' 281 270 7.10      
14 A" 1036 994 4.34      
15 A" 1022 981 46.38      
16 A" 1009 969 10.43      
17 A" 555 533 11.90      
18 A" 161 154 7.53      

Unscaled Zero Point Vibrational Energy (zpe) 13490.5 cm-1
Scaled (by 0.9601) 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 B3PW91/6-31+G**
ABC
0.76370 0.20710 0.16292

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.888 -0.290 0.000
C2 0.000 0.896 0.000
C3 1.334 0.778 0.000
O4 -0.499 -1.443 0.000
H5 -1.976 -0.071 0.000
H6 -0.482 1.872 0.000
H7 1.984 1.647 0.000
H8 1.793 -0.207 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.48202.46531.21651.11012.19983.46492.6830
C21.48201.33882.39142.20031.08842.12172.1056
C32.46531.33882.87913.41712.12001.08571.0871
O41.21652.39142.87912.01633.31453.96392.6041
H51.11012.20033.41712.01632.45064.31733.7723
H62.19981.08842.12003.31452.45062.47713.0825
H73.46492.12171.08573.96394.31732.47711.8639
H82.68302.10561.08712.60413.77233.08251.8639

picture of Acrolein state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.760 C1 C2 H6 116.863
C2 C1 O4 124.506 C2 C1 H5 115.421
C2 C3 H7 121.769 C2 C3 H8 120.087
C3 C2 H6 121.378 O4 C1 H5 120.073
H7 C3 H8 118.144
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.038      
2 C 0.070      
3 C -0.368      
4 O -0.385      
5 H 0.124      
6 H 0.160      
7 H 0.168      
8 H 0.193      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.291 2.883 0.000 2.898
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.060 -0.698 0.000
y -0.698 -26.553 0.000
z 0.000 0.000 -25.094
Traceless
 xyz
x 5.763 -0.698 0.000
y -0.698 -3.975 0.000
z 0.000 0.000 -1.788
Polar
3z2-r2-3.575
x2-y26.492
xy-0.698
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.536 0.549 0.000
y 0.549 6.271 0.000
z 0.000 0.000 3.457


<r2> (average value of r2) Å2
<r2> 75.488
(<r2>)1/2 8.688