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

using model chemistry: M06-2X/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 M06-2X/6-31+G**
 hartrees
Energy at 0K-117.198190
Energy at 298.15K-117.202466
HF Energy-117.198190
Nuclear repulsion energy64.947078
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/6-31+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 3283 3126 12.54      
2 A1 3182 3030 3.14      
3 A1 3172 3021 12.81      
4 A1 1535 1461 3.05      
5 A1 1285 1224 1.27      
6 A1 1048 998 0.12      
7 A1 428 408 0.06      
8 A2 809 770 0.00      
9 A2 559 532 0.00      
10 B1 1014 966 23.30      
11 B1 833 793 98.86      
12 B1 538 512 20.74      
13 B2 3282 3125 3.14      
14 B2 3174 3022 10.25      
15 B2 1511 1438 0.12      
16 B2 1412 1344 12.81      
17 B2 1172 1116 2.72      
18 B2 931 887 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 14583.7 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 13886.6 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/6-31+G**
ABC
1.81711 0.34623 0.29082

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

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 1.536
C3 0.000 1.225 -0.197
C4 0.000 -1.225 -0.197
H5 0.000 2.156 0.356
H6 0.000 -2.156 0.356
H7 0.000 1.283 -1.281
H8 0.000 -1.283 -1.281

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08861.38421.38422.15772.15772.15292.1529
H21.08862.12252.12252.45782.45783.09583.0958
C31.38422.12252.44961.08283.42541.08532.7322
C41.38422.12252.44963.42541.08282.73221.0853
H52.15772.45781.08283.42544.31141.85473.8087
H62.15772.45783.42541.08284.31143.80871.8547
H72.15293.09581.08532.73221.85473.80872.5667
H82.15293.09582.73221.08533.80871.85472.5667

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 121.518 C1 C3 H7 120.862
C1 C4 H6 121.518 C1 C4 H8 120.862
H2 C1 C3 117.769 H2 C1 C4 117.769
C3 C1 C4 124.462 H5 C3 H7 117.621
H6 C4 H8 117.621
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.047      
2 H 0.152      
3 C -0.405      
4 C -0.405      
5 H 0.155      
6 H 0.155      
7 H 0.151      
8 H 0.151      


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 0.029 0.029
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.865 0.000 0.000
y 0.000 -18.014 0.000
z 0.000 0.000 -17.750
Traceless
 xyz
x -4.983 0.000 0.000
y 0.000 2.294 0.000
z 0.000 0.000 2.690
Polar
3z2-r25.379
x2-y2-4.851
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.790 0.000 0.000
y 0.000 8.636 0.000
z 0.000 0.000 4.960


<r2> (average value of r2) Å2
<r2> 50.360
(<r2>)1/2 7.096

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-117.198191
Energy at 298.15K-117.202468
HF Energy-117.198191
Nuclear repulsion energy64.949833
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/6-31+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' 3283 3126 12.42      
2 A' 3281 3124 3.22      
3 A' 3181 3029 3.02      
4 A' 3173 3022 10.23      
5 A' 3172 3020 12.93      
6 A' 1534 1461 3.09      
7 A' 1510 1438 0.12      
8 A' 1411 1344 12.81      
9 A' 1286 1224 1.28      
10 A' 1172 1116 2.69      
11 A' 1048 998 0.12      
12 A' 932 887 0.24      
13 A' 429 408 0.06      
14 A" 1014 966 23.32      
15 A" 833 793 98.79      
16 A" 809 770 0.02      
17 A" 560 533 0.00      
18 A" 538 512 20.82      

Unscaled Zero Point Vibrational Energy (zpe) 14582.9 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 13885.9 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/6-31+G**
ABC
1.81541 0.34643 0.29092

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
H2 0.000 1.537 0.000
C3 -1.225 -0.198 0.000
C4 1.224 -0.197 0.000
H5 -2.156 0.354 0.000
H6 2.156 0.355 0.000
H7 -1.281 -1.282 0.000
H8 1.282 -1.281 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08871.38441.38402.15822.15772.15232.1524
H21.08872.12332.12262.45912.45823.09583.0956
C31.38442.12332.44891.08303.42521.08532.7304
C41.38402.12262.44893.42521.08292.72991.0854
H52.15822.45911.08303.42524.31181.85543.8071
H62.15772.45823.42521.08294.31183.80651.8551
H72.15233.09581.08532.72991.85543.80652.5627
H82.15243.09562.73041.08543.80711.85512.5627

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 121.536 C1 C3 H7 120.787
C1 C4 H6 121.534 C1 C4 H8 120.822
H2 C1 C3 117.814 H2 C1 C4 117.784
C3 C1 C4 124.402 H5 C3 H7 117.677
H6 C4 H8 117.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.047      
2 H 0.152      
3 C -0.405      
4 C -0.406      
5 H 0.155      
6 H 0.155      
7 H 0.151      
8 H 0.151      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.000 0.030 0.000 0.030
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.017 -0.001 0.000
y -0.001 -17.750 0.000
z 0.000 0.000 -22.866
Traceless
 xyz
x 2.291 -0.001 0.000
y -0.001 2.692 0.000
z 0.000 0.000 -4.983
Polar
3z2-r2-9.965
x2-y2-0.267
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.633 0.000 0.000
y 0.000 4.962 0.000
z 0.000 0.000 3.790


<r2> (average value of r2) Å2
<r2> 50.348
(<r2>)1/2 7.096