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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-191.880405
Energy at 298.15K 
HF Energy-191.880405
Nuclear repulsion energy103.187203
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 B3PW91/6-311G*
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' 3234 3113 8.96      
2 A' 3183 3065 3.16      
3 A' 3140 3023 8.87      
4 A' 2883 2775 115.36      
5 A' 1808 1740 241.18      
6 A' 1694 1630 2.40      
7 A' 1461 1407 12.40      
8 A' 1396 1344 7.92      
9 A' 1300 1252 3.38      
10 A' 1175 1131 35.81      
11 A' 925 890 23.63      
12 A' 574 552 6.06      
13 A' 317 305 9.57      
14 A" 1038 999 11.71      
15 A" 1022 984 8.98      
16 A" 988 951 48.70      
17 A" 607 584 11.62      
18 A" 170 164 3.76      

Unscaled Zero Point Vibrational Energy (zpe) 13456.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12954.5 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 B3PW91/6-311G*
ABC
1.60777 0.15549 0.14178

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.150 -0.747 0.000
C2 0.000 0.718 0.000
C3 1.206 1.287 0.000
O4 -1.209 -1.324 0.000
H5 0.810 -1.312 0.000
H6 -0.918 1.300 0.000
H7 1.339 2.364 0.000
H8 2.112 0.685 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47212.44431.20661.11412.18583.44882.6768
C21.47211.33332.37312.18581.08712.12222.1119
C32.44431.33333.55682.62982.12381.08511.0879
O41.20662.37313.55682.01922.63984.48303.8816
H51.11412.18582.62982.01923.13193.71462.3845
H62.18581.08712.12382.63983.13192.49563.0916
H73.44882.12221.08514.48303.71462.49561.8482
H82.67682.11191.08793.88162.38453.09161.8482

picture of Acrolein state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.136 C1 C2 H6 116.517
C2 C1 O4 124.434 C2 C1 H5 114.675
C2 C3 H7 122.354 C2 C3 H8 121.109
C3 C2 H6 122.347 O4 C1 H5 120.891
H7 C3 H8 116.537
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.107      
2 C -0.252      
3 C -0.415      
4 O -0.299      
5 H 0.159      
6 H 0.226      
7 H 0.241      
8 H 0.233      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.419 2.068 0.000 3.183
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.118 -2.587 0.000
y -2.587 -23.715 0.000
z 0.000 0.000 -24.882
Traceless
 xyz
x 0.180 -2.587 0.000
y -2.587 0.785 0.000
z 0.000 0.000 -0.966
Polar
3z2-r2-1.931
x2-y2-0.403
xy-2.587
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.939 1.706 0.000
y 1.706 6.342 0.000
z 0.000 0.000 2.548


<r2> (average value of r2) Å2
<r2> 83.320
(<r2>)1/2 9.128

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-191.877747
Energy at 298.15K 
HF Energy-191.877747
Nuclear repulsion energy104.748435
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 B3PW91/6-311G*
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' 3247 3126 4.15      
2 A' 3171 3053 13.41      
3 A' 3150 3032 9.07      
4 A' 2912 2803 163.94      
5 A' 1808 1740 117.84      
6 A' 1682 1619 71.43      
7 A' 1440 1387 37.37      
8 A' 1432 1378 10.73      
9 A' 1319 1270 2.72      
10 A' 1075 1035 5.69      
11 A' 938 903 62.02      
12 A' 687 662 10.61      
13 A' 286 275 7.00      
14 A" 1037 998 7.07      
15 A" 1027 989 29.98      
16 A" 1001 964 22.54      
17 A" 559 538 11.67      
18 A" 183 176 7.63      

Unscaled Zero Point Vibrational Energy (zpe) 13475.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 12972.8 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 B3PW91/6-311G*
ABC
0.76874 0.20856 0.16405

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.885 -0.293 0.000
C2 0.000 0.896 0.000
C3 1.328 0.775 0.000
O4 -0.496 -1.436 0.000
H5 -1.974 -0.074 0.000
H6 -0.480 1.872 0.000
H7 1.986 1.637 0.000
H8 1.783 -0.211 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.48182.45651.20781.11122.20243.45912.6694
C21.48181.33312.38452.19941.08792.11952.0990
C32.45651.33312.86633.40912.11471.08511.0861
O41.20782.38452.86632.01033.30853.95082.5880
H51.11122.19943.40912.01032.45324.31373.7601
H62.20241.08792.11473.30852.45322.47673.0763
H73.45912.11951.08513.95084.31372.47671.8599
H82.66942.09901.08612.58803.76013.07631.8599

picture of Acrolein state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.450 C1 C2 H6 117.150
C2 C1 O4 124.570 C2 C1 H5 115.292
C2 C3 H7 122.107 C2 C3 H8 120.022
C3 C2 H6 121.400 O4 C1 H5 120.138
H7 C3 H8 117.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.101      
2 C -0.299      
3 C -0.366      
4 O -0.295      
5 H 0.166      
6 H 0.213      
7 H 0.233      
8 H 0.247      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.260 2.666 0.000 2.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.988 -0.618 0.000
y -0.618 -25.849 0.000
z 0.000 0.000 -24.856
Traceless
 xyz
x 5.365 -0.618 0.000
y -0.618 -3.427 0.000
z 0.000 0.000 -1.938
Polar
3z2-r2-3.875
x2-y25.861
xy-0.618
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.148 0.484 0.000
y 0.484 5.680 0.000
z 0.000 0.000 2.536


<r2> (average value of r2) Å2
<r2> 74.884
(<r2>)1/2 8.654