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

using model chemistry: M06-2X/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 M06-2X/6-31G**
 hartrees
Energy at 0K-117.191586
Energy at 298.15K-117.195857
HF Energy-117.191586
Nuclear repulsion energy65.031877
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 M06-2X/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 3286 3123 14.49      
2 A1 3185 3027 2.83      
3 A1 3173 3016 13.73      
4 A1 1543 1466 2.26      
5 A1 1291 1227 1.13      
6 A1 1052 1000 0.05      
7 A1 428 407 0.07      
8 A2 797 757 0.00      
9 A2 563 535 0.00      
10 B1 1021 971 16.27      
11 B1 821 780 74.70      
12 B1 542 515 12.58      
13 B2 3284 3121 3.98      
14 B2 3176 3019 10.79      
15 B2 1514 1438 1.07      
16 B2 1414 1343 13.79      
17 B2 1167 1109 6.64      
18 B2 932 886 0.27      

Unscaled Zero Point Vibrational Energy (zpe) 14593.5 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 13869.6 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 M06-2X/6-31G**
ABC
1.82086 0.34737 0.29172

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.447
H2 0.000 0.000 1.535
C3 0.000 1.223 -0.197
C4 0.000 -1.223 -0.197
H5 0.000 2.155 0.353
H6 0.000 -2.155 0.353
H7 0.000 1.279 -1.280
H8 0.000 -1.279 -1.280

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08841.38181.38182.15672.15672.14962.1496
H21.08842.12032.12032.45762.45763.09283.0928
C31.38182.12032.44511.08253.42181.08482.7265
C41.38182.12032.44513.42181.08252.72651.0848
H52.15672.45761.08253.42184.30941.85333.8029
H62.15672.45763.42181.08254.30943.80291.8533
H72.14963.09281.08482.72651.85333.80292.5589
H82.14963.09282.72651.08483.80291.85332.5589

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 121.666 C1 C3 H7 120.785
C1 C4 H6 121.666 C1 C4 H8 120.785
H2 C1 C3 117.777 H2 C1 C4 117.777
C3 C1 C4 124.445 H5 C3 H7 117.549
H6 C4 H8 117.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.068      
2 H 0.116      
3 C -0.269      
4 C -0.269      
5 H 0.125      
6 H 0.125      
7 H 0.120      
8 H 0.120      


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 0.036 0.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.671 0.000 0.000
y 0.000 -17.436 0.000
z 0.000 0.000 -17.398
Traceless
 xyz
x -4.253 0.000 0.000
y 0.000 2.098 0.000
z 0.000 0.000 2.155
Polar
3z2-r24.311
x2-y2-4.234
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.878 0.000 0.000
y 0.000 7.758 0.000
z 0.000 0.000 4.635


<r2> (average value of r2) Å2
<r2> 49.809
(<r2>)1/2 7.058

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/6-31G**
 hartrees
Energy at 0K-117.191586
Energy at 298.15K-117.195858
HF Energy-117.191586
Nuclear repulsion energy65.033889
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 M06-2X/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' 3285 3122 14.47      
2 A' 3283 3121 4.03      
3 A' 3185 3027 2.69      
4 A' 3176 3018 10.82      
5 A' 3173 3016 13.81      
6 A' 1543 1466 2.27      
7 A' 1514 1439 1.07      
8 A' 1414 1344 13.79      
9 A' 1291 1227 1.14      
10 A' 1167 1109 6.61      
11 A' 1052 1000 0.05      
12 A' 932 886 0.27      
13 A' 428 407 0.07      
14 A" 1021 971 16.26      
15 A" 821 780 74.71      
16 A" 797 758 0.03      
17 A" 563 535 0.00      
18 A" 543 516 12.55      

Unscaled Zero Point Vibrational Energy (zpe) 14593.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 13869.8 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 M06-2X/6-31G**
ABC
1.82055 0.34744 0.29176

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.447 0.000
H2 0.000 1.536 0.000
C3 -1.222 -0.197 0.000
C4 1.222 -0.197 0.000
H5 -2.155 0.353 0.000
H6 2.154 0.354 0.000
H7 -1.279 -1.281 0.000
H8 1.280 -1.280 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08841.38191.38152.15702.15652.14942.1495
H21.08842.12072.12002.45842.45723.09293.0927
C31.38192.12072.44481.08263.42161.08482.7263
C41.38152.12002.44483.42171.08252.72571.0849
H52.15702.45841.08263.42174.30951.85363.8029
H62.15652.45723.42161.08254.30953.80221.8532
H72.14943.09291.08482.72571.85363.80222.5582
H82.14953.09272.72631.08493.80291.85322.5582

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 121.672 C1 C3 H7 120.757
C1 C4 H6 121.669 C1 C4 H8 120.801
H2 C1 C3 117.802 H2 C1 C4 117.767
C3 C1 C4 124.431 H5 C3 H7 117.570
H6 C4 H8 117.530
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.068      
2 H 0.116      
3 C -0.269      
4 C -0.269      
5 H 0.125      
6 H 0.125      
7 H 0.120      
8 H 0.120      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.000 0.036 0.000 0.036
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.437 -0.001 0.000
y -0.001 -17.398 0.000
z 0.000 0.000 -21.670
Traceless
 xyz
x 2.097 -0.001 0.000
y -0.001 2.156 0.000
z 0.000 0.000 -4.253
Polar
3z2-r2-8.506
x2-y2-0.039
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.758 0.000 0.000
y 0.000 4.635 0.000
z 0.000 0.000 1.878


<r2> (average value of r2) Å2
<r2> 49.805
(<r2>)1/2 7.057