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All results from a given calculation for CH2CHCHO (Acrolein)

using model chemistry: B2PLYP=FULLultrafine/6-31G*

19 10 17 12 22

States and conformations

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

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-191.711784
Energy at 298.15K 
HF Energy-191.521860
Nuclear repulsion energy102.822018
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 B2PLYP=FULLultrafine/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' 3286 3117 6.87      
2 A' 3233 3067 1.87      
3 A' 3193 3029 5.27      
4 A' 2945 2794 101.73      
5 A' 1787 1695 182.61      
6 A' 1702 1614 2.67      
7 A' 1487 1411 9.37      
8 A' 1420 1347 4.52      
9 A' 1320 1253 2.69      
10 A' 1195 1133 35.74      
11 A' 940 892 21.00      
12 A' 575 545 5.56      
13 A' 322 306 9.64      
14 A" 1047 993 10.35      
15 A" 1026 973 11.97      
16 A" 993 942 32.92      
17 A" 614 582 8.32      
18 A" 172 163 4.18      

Unscaled Zero Point Vibrational Energy (zpe) 13627.1 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 12928.0 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 B2PLYP=FULLultrafine/6-31G*
ABC
1.59792 0.15455 0.14092

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is :

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.147 -0.746 0.000
C2 0.000 0.720 0.000
C3 1.212 1.288 0.000
O4 -1.219 -1.327 0.000
H5 0.811 -1.309 0.000
H6 -0.916 1.302 0.000
H7 1.348 2.364 0.000
H8 2.114 0.683 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47302.44631.21931.11062.18763.45012.6747
C21.47301.33892.38172.18441.08562.12592.1147
C32.44631.33893.57032.62772.12841.08381.0866
O41.21932.38173.57032.02992.64564.49503.8921
H51.11062.18442.62772.02993.13013.71122.3802
H62.18761.08562.12842.64563.13012.50103.0933
H73.45012.12591.08384.49503.71122.50101.8471
H82.67472.11471.08663.89212.38023.09331.8471

picture of Acrolein state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.847 C1 C2 H6 116.714
C2 C1 O4 124.144 C2 C1 H5 114.724
C2 C3 H7 122.342 C2 C3 H8 121.007
C3 C2 H6 122.439 O4 C1 H5 121.132
H7 C3 H8 116.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.225      
2 C -0.130      
3 C -0.334      
4 O -0.399      
5 H 0.115      
6 H 0.175      
7 H 0.178      
8 H 0.171      


Electric dipole moments


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 6.586 1.652 0.000
y 1.652 6.041 0.000
z 0.000 0.000 2.044


<r2> (average value of r2) Å2
<r2> 83.672
(<r2>)1/2 9.147

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-31G*
 hartrees
Energy at 0K-191.709325
Energy at 298.15K 
HF Energy-191.519264
Nuclear repulsion energy104.441359
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 B2PLYP=FULLultrafine/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' 3299 3130 2.95 51.66 0.66 0.79
2 A' 3219 3054 10.78 127.00 0.20 0.34
3 A' 3202 3038 5.43 37.51 0.22 0.36
4 A' 2975 2822 146.47 142.04 0.32 0.48
5 A' 1788 1696 75.73 9.17 0.52 0.68
6 A' 1691 1604 67.21 41.37 0.24 0.39
7 A' 1467 1392 40.51 9.11 0.58 0.73
8 A' 1456 1381 0.45 10.72 0.34 0.51
9 A' 1336 1268 2.29 15.03 0.44 0.61
10 A' 1087 1031 4.68 4.93 0.73 0.84
11 A' 954 905 59.82 4.33 0.20 0.34
12 A' 689 653 10.84 0.86 0.72 0.84
13 A' 293 278 7.19 2.90 0.47 0.64
14 A" 1039 985 14.22 8.23 0.75 0.86
15 A" 1036 983 21.54 1.52 0.75 0.86
16 A" 1001 949 12.06 0.52 0.75 0.86
17 A" 567 538 7.43 6.96 0.75 0.86
18 A" 184 174 7.31 0.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 13640.7 cm-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 12941.0 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 B2PLYP=FULLultrafine/6-31G*
ABC
0.75605 0.20888 0.16366

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.891 -0.284 0.000
C2 0.000 0.901 0.000
C3 1.332 0.765 0.000
O4 -0.496 -1.439 0.000
H5 -1.976 -0.063 0.000
H6 -0.473 1.879 0.000
H7 1.999 1.620 0.000
H8 1.774 -0.225 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.48262.45771.22051.10782.20313.45992.6653
C21.48261.33882.39222.19881.08642.12362.1016
C32.45771.33882.86343.41012.12111.08371.0848
O41.22052.39222.86342.02103.31823.94672.5740
H51.10782.19883.41012.02102.45574.31613.7537
H62.20311.08642.12113.31822.45572.48523.0789
H73.45992.12361.08373.94674.31612.48521.8586
H82.66532.10161.08482.57403.75373.07891.8586

picture of Acrolein state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.087 C1 C2 H6 117.258
C2 C1 O4 124.213 C2 C1 H5 115.407
C2 C3 H7 122.127 C2 C3 H8 119.892
C3 C2 H6 121.655 O4 C1 H5 120.380
H7 C3 H8 117.981
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.218      
2 C -0.159      
3 C -0.305      
4 O -0.393      
5 H 0.119      
6 H 0.158      
7 H 0.170      
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
  0.231 2.609 0.000 2.619
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.142 -0.687 -0.001
y -0.687 -25.853 -0.002
z -0.001 -0.002 -24.426
Traceless
 xyz
x 4.998 -0.687 -0.001
y -0.687 -3.569 -0.002
z -0.001 -0.002 -1.429
Polar
3z2-r2-2.857
x2-y25.711
xy-0.687
xz-0.001
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.726 0.480 0.000
y 0.480 5.472 0.000
z 0.000 0.000 2.041


<r2> (average value of r2) Å2
<r2> 74.945
(<r2>)1/2 8.657