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

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

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 B2PLYP/6-31G**
 hartrees
Energy at 0K-117.120948
Energy at 298.15K-117.125222
HF Energy-116.994572
Nuclear repulsion energy64.983962
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/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 A1 3306 3306 19.07      
2 A1 3206 3206 1.61      
3 A1 3195 3195 17.19      
4 A1 1559 1559 1.80      
5 A1 1298 1298 0.76      
6 A1 1058 1058 0.02      
7 A1 430 430 0.08      
8 A2 782 782 0.00      
9 A2 565 565 0.00      
10 B1 1028 1028 16.73      
11 B1 801 801 70.61      
12 B1 541 541 11.21      
13 B2 3304 3304 5.57      
14 B2 3199 3199 8.23      
15 B2 1540 1540 0.19      
16 B2 1444 1444 4.46      
17 B2 1204 1204 0.00      
18 B2 950 950 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 14704.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14704.4 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 B2PLYP/6-31G**
ABC
1.83005 0.34560 0.29070

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

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 1.532
C3 0.000 1.226 -0.197
C4 0.000 -1.226 -0.197
H5 0.000 2.155 0.356
H6 0.000 -2.155 0.356
H7 0.000 1.289 -1.278
H8 0.000 -1.289 -1.278

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08661.38361.38362.15672.15672.15162.1516
H21.08662.11882.11882.45452.45453.09103.0910
C31.38362.11882.45191.08103.42571.08312.7376
C41.38362.11882.45193.42571.08102.73761.0831
H52.15672.45451.08103.42574.30971.84923.8119
H62.15672.45453.42571.08104.30973.81191.8492
H72.15163.09101.08312.73761.84923.81192.5781
H82.15163.09102.73761.08313.81191.84922.5781

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 121.619 C1 C3 H7 120.964
C1 C4 H6 121.619 C1 C4 H8 120.964
H2 C1 C3 117.622 H2 C1 C4 117.622
C3 C1 C4 124.755 H5 C3 H7 117.417
H6 C4 H8 117.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.049      
2 H 0.105      
3 C -0.254      
4 C -0.254      
5 H 0.115      
6 H 0.115      
7 H 0.111      
8 H 0.111      


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 0.061 0.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.619 0.000 0.000
y 0.000 -17.623 0.000
z 0.000 0.000 -17.459
Traceless
 xyz
x -4.078 0.000 0.000
y 0.000 1.916 0.000
z 0.000 0.000 2.162
Polar
3z2-r24.324
x2-y2-3.996
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.844 0.000 0.000
y 0.000 7.320 0.000
z 0.000 0.000 4.539


<r2> (average value of r2) Å2
<r2> 49.966
(<r2>)1/2 7.069

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-31G**
 hartrees
Energy at 0K-117.120948
Energy at 298.15K-117.125223
HF Energy-116.994570
Nuclear repulsion energy64.987525
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/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' 3306 3306 19.02      
2 A' 3303 3303 5.61      
3 A' 3206 3206 1.49      
4 A' 3198 3198 8.22      
5 A' 3195 3195 17.28      
6 A' 1559 1559 1.82      
7 A' 1540 1540 0.19      
8 A' 1444 1444 4.47      
9 A' 1298 1298 0.76      
10 A' 1204 1204 0.00      
11 A' 1058 1058 0.02      
12 A' 950 950 0.03      
13 A' 430 430 0.08      
14 A" 1028 1028 16.73      
15 A" 801 801 70.60      
16 A" 781 781 0.01      
17 A" 566 566 0.00      
18 A" 541 541 11.24      

Unscaled Zero Point Vibrational Energy (zpe) 14704.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14704.6 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 B2PLYP/6-31G**
ABC
1.82870 0.34577 0.29079

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.445 0.000
H2 0.000 1.532 0.000
C3 -1.226 -0.197 0.000
C4 1.226 -0.197 0.000
H5 -2.155 0.355 0.000
H6 2.155 0.356 0.000
H7 -1.287 -1.278 0.000
H8 1.288 -1.278 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08661.38371.38352.15692.15672.15122.1513
H21.08662.11922.11882.45532.45483.09103.0909
C31.38372.11922.45131.08103.42531.08312.7362
C41.38352.11882.45133.42541.08102.73581.0831
H52.15692.45531.08103.42544.30981.84973.8107
H62.15672.45483.42531.08104.30983.81021.8494
H72.15123.09101.08312.73581.84973.81022.5752
H82.15133.09092.73621.08313.81071.84942.5752

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 121.629 C1 C3 H7 120.915
C1 C4 H6 121.631 C1 C4 H8 120.939
H2 C1 C3 117.656 H2 C1 C4 117.638
C3 C1 C4 124.705 H5 C3 H7 117.456
H6 C4 H8 117.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.034      
2 H 0.098      
3 C -0.247      
4 C -0.247      
5 H 0.109      
6 H 0.109      
7 H 0.105      
8 H 0.105      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.071 0.000 0.071
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.681 -0.001 0.000
y -0.001 -17.518 0.000
z 0.000 0.000 -21.569
Traceless
 xyz
x 1.863 -0.001 0.000
y -0.001 2.106 0.000
z 0.000 0.000 -3.969
Polar
3z2-r2-7.938
x2-y2-0.163
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.318 -0.000 0.000
y -0.000 4.540 0.000
z 0.000 0.000 1.844


<r2> (average value of r2) Å2
<r2> 49.969
(<r2>)1/2 7.069