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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-191.834721
Energy at 298.15K 
HF Energy-191.834721
Nuclear repulsion energy102.947462
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' 3262 3121 6.62      
2 A' 3210 3071 2.26      
3 A' 3169 3032 6.29      
4 A' 2908 2783 107.06      
5 A' 1821 1742 216.43      
6 A' 1707 1633 2.57      
7 A' 1471 1408 11.32      
8 A' 1407 1346 6.06      
9 A' 1306 1249 2.92      
10 A' 1183 1131 35.87      
11 A' 930 890 21.48      
12 A' 573 548 6.14      
13 A' 316 302 9.25      
14 A" 1043 998 9.58      
15 A" 1024 979 8.40      
16 A" 993 950 41.81      
17 A" 608 582 8.91      
18 A" 172 165 3.86      

Unscaled Zero Point Vibrational Energy (zpe) 13551.2 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12964.4 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
1.59892 0.15495 0.14126

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 -0.150 -0.746 0.000
C2 0.000 0.719 0.000
C3 1.211 1.286 0.000
O4 -1.216 -1.324 0.000
H5 0.812 -1.309 0.000
H6 -0.917 1.304 0.000
H7 1.349 2.364 0.000
H8 2.115 0.678 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.47272.44541.21331.11442.18883.45182.6751
C21.47271.33712.37812.18511.08782.12712.1153
C32.44541.33713.56442.62592.12861.08631.0891
O41.21332.37813.56442.02802.64524.49253.8867
H51.11442.18512.62592.02803.13363.71192.3767
H62.18881.08782.12862.64523.13362.50233.0962
H73.45182.12711.08634.49253.71192.50231.8508
H82.67512.11531.08913.88672.37673.09621.8508

picture of Acrolein state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.906 C1 C2 H6 116.676
C2 C1 O4 124.307 C2 C1 H5 114.547
C2 C3 H7 122.400 C2 C3 H8 121.008
C3 C2 H6 122.417 O4 C1 H5 121.145
H7 C3 H8 116.593
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 0.219      
2 C -0.140      
3 C -0.369      
4 O -0.406      
5 H 0.125      
6 H 0.191      
7 H 0.194      
8 H 0.187      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  2.403 2.087 0.000 3.183
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.819 -2.503 0.000
y -2.503 -23.444 0.000
z 0.000 0.000 -24.354
Traceless
 xyz
x 0.080 -2.503 0.000
y -2.503 0.643 0.000
z 0.000 0.000 -0.723
Polar
3z2-r2-1.446
x2-y2-0.375
xy-2.503
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.675 1.694 0.000
y 1.694 6.159 0.000
z 0.000 0.000 2.082


<r2> (average value of r2) Å2
<r2> 83.327
(<r2>)1/2 9.128

Conformer 2 (CS cis)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-191.831972
Energy at 298.15K 
HF Energy-191.831972
Nuclear repulsion energy104.538156
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' 3275 3133 2.66      
2 A' 3196 3057 11.03      
3 A' 3179 3041 6.83      
4 A' 2938 2811 153.94      
5 A' 1820 1741 102.23      
6 A' 1695 1621 68.30      
7 A' 1451 1388 33.09      
8 A' 1441 1378 10.88      
9 A' 1323 1266 2.25      
10 A' 1074 1028 5.25      
11 A' 948 907 60.58      
12 A' 685 655 10.64      
13 A' 285 273 7.05      
14 A" 1040 995 9.37      
15 A" 1031 986 24.91      
16 A" 1003 960 17.13      
17 A" 561 536 7.90      
18 A" 183 175 7.49      

Unscaled Zero Point Vibrational Energy (zpe) 13563.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 12976.5 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 B3PW91/6-31G*
ABC
0.76092 0.20866 0.16375

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 -0.288 0.000
C2 0.000 0.899 0.000
C3 1.331 0.769 0.000
O4 -0.497 -1.438 0.000
H5 -1.977 -0.064 0.000
H6 -0.477 1.877 0.000
H7 1.995 1.629 0.000
H8 1.779 -0.222 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8
C11.48182.45771.21471.11152.20343.46182.6677
C21.48181.33712.38862.19881.08872.12442.1022
C32.45771.33712.86553.41102.12061.08621.0873
O41.21472.38862.86552.01913.31493.95122.5804
H51.11152.19883.41102.01912.45304.31763.7590
H62.20341.08872.12063.31492.45302.48483.0814
H73.46182.12441.08623.95124.31762.48481.8627
H82.66772.10221.08732.58043.75903.08141.8627

picture of Acrolein state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 121.261 C1 C2 H6 117.180
C2 C1 O4 124.399 C2 C1 H5 115.217
C2 C3 H7 122.142 C2 C3 H8 119.892
C3 C2 H6 121.559 O4 C1 H5 120.383
H7 C3 H8 117.967
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 0.210      
2 C -0.170      
3 C -0.337      
4 O -0.399      
5 H 0.129      
6 H 0.172      
7 H 0.187      
8 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.297 2.645 0.000 2.662
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.790 -0.646 0.000
y -0.646 -25.508 0.000
z 0.000 0.000 -24.330
Traceless
 xyz
x 5.129 -0.646 0.000
y -0.646 -3.448 0.000
z 0.000 0.000 -1.681
Polar
3z2-r2-3.361
x2-y25.718
xy-0.646
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.871 0.533 0.000
y 0.533 5.529 0.000
z 0.000 0.000 2.079


<r2> (average value of r2) Å2
<r2> 74.767
(<r2>)1/2 8.647