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

using model chemistry: B2PLYP/STO-3G

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/STO-3G
 hartrees
Energy at 0K-115.603096
Energy at 298.15K-115.607184
HF Energy-115.554200
Nuclear repulsion energy64.302179
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/STO-3G
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 3605 3605 0.13      
2 A1 3487 3487 0.05      
3 A1 3442 3442 0.19      
4 A1 1665 1665 0.15      
5 A1 1363 1363 0.17      
6 A1 1106 1106 0.01      
7 A1 439 439 0.01      
8 A2 776 776 0.00      
9 A2 618 618 0.00      
10 B1 1089 1089 6.40      
11 B1 784 784 30.23      
12 B1 560 560 4.68      
13 B2 3604 3604 0.02      
14 B2 3433 3433 15.40      
15 B2 1615 1615 1.04      
16 B2 1514 1514 2.64      
17 B2 1163 1163 2.90      
18 B2 997 997 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 15629.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15629.5 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 B2PLYP/STO-3G
ABC
1.78102 0.33935 0.28504

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.452
H2 0.000 0.000 1.551
C3 0.000 1.237 -0.200
C4 0.000 -1.237 -0.200
H5 0.000 2.178 0.358
H6 0.000 -2.178 0.358
H7 0.000 1.300 -1.293
H8 0.000 -1.300 -1.293

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09891.39821.39822.18002.18002.17642.1764
H21.09892.14382.14382.48352.48353.12733.1273
C31.39822.14382.47341.09423.46001.09492.7624
C41.39822.14382.47343.46001.09422.76241.0949
H52.18002.48351.09423.46004.35601.86983.8501
H62.18002.48353.46001.09424.35603.85011.8698
H72.17643.12731.09492.76241.86983.85012.6004
H82.17643.12732.76241.09493.85011.86982.6004

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 121.539 C1 C3 H7 121.129
C1 C4 H6 121.539 C1 C4 H8 121.129
H2 C1 C3 117.807 H2 C1 C4 117.807
C3 C1 C4 124.386 H5 C3 H7 117.331
H6 C4 H8 117.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.079      
2 H 0.070      
3 C -0.131      
4 C -0.131      
5 H 0.068      
6 H 0.068      
7 H 0.067      
8 H 0.067      


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 0.010 0.010
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.263 0.000 0.000
y 0.000 -17.031 0.000
z 0.000 0.000 -16.819
Traceless
 xyz
x -2.337 0.000 0.000
y 0.000 1.010 0.000
z 0.000 0.000 1.328
Polar
3z2-r22.656
x2-y2-2.231
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.595 0.000 0.000
y 0.000 4.368 0.000
z 0.000 0.000 2.544


<r2> (average value of r2) Å2
<r2> 49.993
(<r2>)1/2 7.071

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/STO-3G
 hartrees
Energy at 0K-115.603096
Energy at 298.15K-115.607185
HF Energy-115.554199
Nuclear repulsion energy64.306683
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/STO-3G
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' 3605 3605 0.12      
2 A' 3604 3604 0.03      
3 A' 3486 3486 0.05      
4 A' 3442 3442 0.19      
5 A' 3433 3433 15.39      
6 A' 1665 1665 0.15      
7 A' 1616 1616 1.04      
8 A' 1514 1514 2.65      
9 A' 1363 1363 0.17      
10 A' 1163 1163 2.89      
11 A' 1106 1106 0.01      
12 A' 998 998 0.35      
13 A' 439 439 0.01      
14 A" 1089 1089 6.41      
15 A" 785 785 29.17      
16 A" 776 776 1.02      
17 A" 619 619 0.00      
18 A" 560 560 4.71      

Unscaled Zero Point Vibrational Energy (zpe) 15630.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15630.1 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/STO-3G
ABC
1.78036 0.33948 0.28511

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.453 0.000
H2 -0.001 1.552 0.000
C3 -1.237 -0.201 0.000
C4 1.236 -0.199 0.000
H5 -2.178 0.356 0.000
H6 2.178 0.359 0.000
H7 -1.298 -1.294 0.000
H8 1.301 -1.292 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09901.39861.39762.18042.17952.17632.1762
H21.09902.14442.14352.48412.48323.12753.1272
C31.39862.14442.47291.09413.45971.09492.7620
C41.39762.14352.47293.45951.09422.76111.0950
H52.18042.48411.09413.45954.35581.87023.8497
H62.17952.48323.45971.09424.35583.84891.8696
H72.17633.12751.09492.76111.87023.84892.5990
H82.17623.12722.76201.09503.84971.86962.5990

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 121.541 C1 C3 H7 121.084
C1 C4 H6 121.544 C1 C4 H8 121.155
H2 C1 C3 117.819 H2 C1 C4 117.821
C3 C1 C4 124.360 H5 C3 H7 117.375
H6 C4 H8 117.301
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.080      
2 H 0.070      
3 C -0.130      
4 C -0.130      
5 H 0.068      
6 H 0.068      
7 H 0.067      
8 H 0.067      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.001 0.011 0.000 0.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.009 -0.001 0.000
y -0.001 -16.824 0.000
z 0.000 0.000 -19.270
Traceless
 xyz
x 1.038 -0.001 0.000
y -0.001 1.315 0.000
z 0.000 0.000 -2.354
Polar
3z2-r2-4.707
x2-y2-0.184
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.367 -0.000 0.000
y -0.000 2.545 0.000
z 0.000 0.000 0.595


<r2> (average value of r2) Å2
<r2> 49.982
(<r2>)1/2 7.070