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All results from a given calculation for C3H5 (Allyl radical)

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2A2
1 2 no CS 2A"

Conformer 1 (C2V)

Jump to S1C2
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-117.120159
Energy at 298.15K-117.124410
HF Energy-117.120159
Nuclear repulsion energy64.866610
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 PBE1PBE/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 A1 3286 3139 13.99      
2 A1 3184 3042 1.35      
3 A1 3177 3035 15.31      
4 A1 1524 1456 3.16      
5 A1 1278 1221 1.06      
6 A1 1043 997 0.19      
7 A1 424 405 0.02      
8 A2 790 755 0.00      
9 A2 551 526 0.00      
10 B1 1008 963 25.31      
11 B1 816 780 98.80      
12 B1 528 505 22.04      
13 B2 3284 3137 3.59      
14 B2 3178 3036 7.37      
15 B2 1525 1457 0.81      
16 B2 1420 1357 6.87      
17 B2 1219 1165 0.27      
18 B2 934 892 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 14584.6 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 13932.7 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 PBE1PBE/6-31+G**
ABC
1.82333 0.34456 0.28980

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.445
H2 0.000 0.000 1.535
C3 0.000 1.228 -0.197
C4 0.000 -1.228 -0.197
H5 0.000 2.158 0.361
H6 0.000 -2.158 0.361
H7 0.000 1.292 -1.282
H8 0.000 -1.292 -1.282

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08991.38511.38512.15962.15962.15632.1563
H21.08992.12242.12242.45662.45663.09853.0985
C31.38512.12242.45541.08453.43121.08672.7435
C41.38512.12242.45543.43121.08452.74351.0867
H52.15962.45661.08453.43124.31601.85653.8211
H62.15962.45663.43121.08454.31603.82111.8565
H72.15633.09851.08672.74351.85653.82112.5844
H82.15633.09852.74351.08673.82111.85652.5844

picture of Allyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.484 C1 C3 H7 120.989
C1 C4 H6 121.484 C1 C4 H8 120.989
H2 C1 C3 117.585 H2 C1 C4 117.585
C3 C1 C4 124.831 H5 C3 H7 117.527
H6 C4 H8 117.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.074      
2 H 0.159      
3 C -0.436      
4 C -0.436      
5 H 0.161      
6 H 0.161      
7 H 0.158      
8 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.054 0.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.688 0.000 0.000
y 0.000 -17.926 0.000
z 0.000 0.000 -17.584
Traceless
 xyz
x -4.933 0.000 0.000
y 0.000 2.210 0.000
z 0.000 0.000 2.723
Polar
3z2-r25.447
x2-y2-4.762
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.783 0.000 0.000
y 0.000 8.214 0.000
z 0.000 0.000 4.920


<r2> (average value of r2) Å2
<r2> 50.407
(<r2>)1/2 7.100

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-117.120159
Energy at 298.15K-117.124411
HF Energy-117.120159
Nuclear repulsion energy64.867721
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 PBE1PBE/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' 3286 3139 13.73      
2 A' 3284 3137 3.83      
3 A' 3184 3042 1.31      
4 A' 3178 3036 7.41      
5 A' 3177 3035 15.30      
6 A' 1525 1457 0.81      
7 A' 1524 1456 3.18      
8 A' 1420 1357 6.88      
9 A' 1278 1221 1.06      
10 A' 1219 1164 0.27      
11 A' 1044 997 0.19      
12 A' 934 892 0.13      
13 A' 424 405 0.02      
14 A" 1008 963 25.29      
15 A" 816 780 98.80      
16 A" 790 755 0.00      
17 A" 551 527 0.00      
18 A" 529 505 22.08      

Unscaled Zero Point Vibrational Energy (zpe) 14584.5 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 13932.6 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 PBE1PBE/6-31+G**
ABC
1.82240 0.34466 0.28984

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.445 0.000
H2 0.000 1.535 0.000
C3 -1.228 -0.197 0.000
C4 1.228 -0.197 0.000
H5 -2.158 0.360 0.000
H6 2.158 0.360 0.000
H7 -1.291 -1.282 0.000
H8 1.291 -1.282 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09001.38521.38522.15982.15972.15592.1560
H21.09002.12282.12252.45732.45683.09853.0983
C31.38522.12282.45511.08463.43111.08672.7424
C41.38522.12252.45513.43121.08452.74221.0868
H52.15982.45731.08463.43124.31621.85693.8202
H62.15972.45683.43111.08454.31623.81991.8568
H72.15593.09851.08672.74221.85693.81992.5821
H82.15603.09832.74241.08683.82021.85682.5821

picture of Allyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C3 H5 121.494 C1 C3 H7 120.947
C1 C4 H6 121.490 C1 C4 H8 120.957
H2 C1 C3 117.613 H2 C1 C4 117.588
C3 C1 C4 124.799 H5 C3 H7 117.560
H6 C4 H8 117.553
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.074      
2 H 0.159      
3 C -0.436      
4 C -0.436      
5 H 0.161      
6 H 0.161      
7 H 0.158      
8 H 0.158      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.054 0.000 0.054
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.928 0.000 0.000
y 0.000 -17.583 0.000
z 0.000 0.000 -22.688
Traceless
 xyz
x 2.208 0.000 0.000
y 0.000 2.725 0.000
z 0.000 0.000 -4.933
Polar
3z2-r2-9.865
x2-y2-0.344
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.213 -0.000 0.000
y -0.000 4.920 0.000
z 0.000 0.000 3.783


<r2> (average value of r2) Å2
<r2> 50.401
(<r2>)1/2 7.099