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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: TPSSh/TZVP

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 TPSSh/TZVP
 hartrees
Energy at 0K-191.988971
Energy at 298.15K 
HF Energy-191.988971
Nuclear repulsion energy103.040420
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 TPSSh/TZVP
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' 3224 3107 6.75 69.74 0.51 0.68
2 A' 3175 3060 2.07 104.71 0.32 0.48
3 A' 3132 3018 6.65 85.15 0.12 0.22
4 A' 2877 2773 103.29 112.40 0.29 0.45
5 A' 1756 1692 243.15 76.23 0.38 0.55
6 A' 1673 1612 2.09 34.86 0.14 0.24
7 A' 1463 1410 10.60 8.27 0.49 0.66
8 A' 1395 1344 5.75 22.65 0.34 0.51
9 A' 1305 1257 2.08 9.77 0.21 0.35
10 A' 1172 1130 38.92 13.26 0.60 0.75
11 A' 919 886 23.22 1.19 0.02 0.04
12 A' 568 548 4.96 6.05 0.32 0.48
13 A' 310 298 9.73 1.15 0.35 0.52
14 A" 1039 1002 16.57 1.07 0.75 0.86
15 A" 1018 981 5.30 3.91 0.75 0.86
16 A" 1001 965 40.59 1.12 0.75 0.86
17 A" 610 588 10.34 1.58 0.75 0.86
18 A" 170 164 3.99 0.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13403.7 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 12917.2 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 TPSSh/TZVP
ABC
1.60055 0.15528 0.14155

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.150 -0.743 0.000
C2 0.000 0.721 0.000
C3 1.212 1.282 0.000
O4 -1.216 -1.323 0.000
H5 0.807 -1.309 0.000
H6 -0.913 1.307 0.000
H7 1.352 2.357 0.000
H8 2.110 0.670 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47122.44021.21411.11152.18793.44442.6647
C21.47121.33562.37822.18391.08542.12272.1103
C32.44021.33563.56122.62212.12511.08371.0867
O41.21412.37823.56122.02352.64784.48763.8773
H51.11152.18392.62212.02353.13103.70562.3687
H62.18791.08542.12512.64783.13102.49683.0893
H73.44442.12271.08374.48763.70562.49681.8490
H82.66472.11031.08673.87732.36873.08931.8490

picture of Acrolein state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.697 C1 C2 H6 116.887
C2 C1 O4 124.373 C2 C1 H5 114.752
C2 C3 H7 122.314 C2 C3 H8 120.850
C3 C2 H6 122.417 O4 C1 H5 120.875
H7 C3 H8 116.836
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.092      
2 C -0.036      
3 C -0.226      
4 O -0.271      
5 H 0.046      
6 H 0.135      
7 H 0.130      
8 H 0.131      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.541 2.173 0.000 3.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.430 1.888 0.000
y 1.888 6.767 0.000
z 0.000 0.000 3.219


<r2> (average value of r2) Å2
<r2> 83.594
(<r2>)1/2 9.143

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-191.985755
Energy at 298.15K 
HF Energy-191.985755
Nuclear repulsion energy104.510372
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 TPSSh/TZVP
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' 3235 3117 2.87 56.70 0.62 0.77
2 A' 3160 3045 11.77 141.26 0.23 0.37
3 A' 3140 3026 6.88 56.49 0.16 0.28
4 A' 2905 2799 144.89 180.43 0.31 0.48
5 A' 1764 1700 104.26 14.39 0.67 0.81
6 A' 1657 1597 84.64 61.52 0.17 0.30
7 A' 1445 1393 42.80 9.96 0.48 0.65
8 A' 1434 1382 1.18 10.25 0.26 0.41
9 A' 1322 1274 2.41 17.94 0.33 0.50
10 A' 1073 1034 5.36 4.59 0.71 0.83
11 A' 927 893 63.37 5.51 0.16 0.27
12 A' 680 655 9.78 1.06 0.74 0.85
13 A' 278 268 6.75 4.14 0.47 0.64
14 A" 1036 999 22.12 4.71 0.75 0.86
15 A" 1028 991 19.25 3.61 0.75 0.86
16 A" 1011 974 12.56 0.54 0.75 0.86
17 A" 555 535 10.39 2.92 0.75 0.86
18 A" 166 160 6.98 0.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13407.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 12920.6 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 TPSSh/TZVP
ABC
0.76731 0.20717 0.16313

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.887 -0.293 0.000
C2 0.000 0.895 0.000
C3 1.330 0.781 0.000
O4 -0.497 -1.443 0.000
H5 -1.973 -0.072 0.000
H6 -0.485 1.867 0.000
H7 1.979 1.650 0.000
H8 1.794 -0.200 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.48202.46331.21491.10872.19673.46162.6825
C21.48201.33512.39042.19761.08652.11782.1017
C32.46331.33512.87883.41212.11521.08381.0852
O41.21492.39042.87882.01483.31053.96172.6069
H51.10872.19763.41212.01482.44474.31093.7697
H62.19671.08652.11523.31052.44472.47333.0767
H73.46162.11781.08383.96174.31092.47331.8585
H82.68252.10171.08522.60693.76973.07671.8585

picture of Acrolein state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.867 C1 C2 H6 116.740
C2 C1 O4 124.541 C2 C1 H5 115.290
C2 C3 H7 121.869 C2 C3 H8 120.194
C3 C2 H6 121.393 O4 C1 H5 120.169
H7 C3 H8 117.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.130      
2 C -0.109      
3 C -0.185      
4 O -0.278      
5 H 0.049      
6 H 0.126      
7 H 0.123      
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
  0.295 2.781 0.000 2.797
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.514 0.544 0.000
y 0.544 6.151 0.000
z 0.000 0.000 3.210


<r2> (average value of r2) Å2
<r2> 75.365
(<r2>)1/2 8.681