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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-117.038281
Energy at 298.15K-117.042599
HF Energy-116.956969
Nuclear repulsion energy64.669213
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 3290 3290 28.18      
2 A1 3189 3189 2.84      
3 A1 3174 3174 19.36      
4 A1 1569 1569 2.27      
5 A1 1311 1311 0.35      
6 A1 1065 1065 0.13      
7 A1 441 441 0.01      
8 A2 809 809 0.00      
9 A2 564 564 0.00      
10 B1 1034 1034 19.81      
11 B1 833 833 98.87      
12 B1 545 545 13.58      
13 B2 3286 3286 8.12      
14 B2 3183 3183 11.76      
15 B2 1547 1547 0.99      
16 B2 1474 1474 5.20      
17 B2 1229 1229 0.01      
18 B2 973 973 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 14758.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14758.0 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
1.82110 0.34124 0.28739

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 0.446
H2 0.000 0.000 1.535
C3 0.000 1.234 -0.197
C4 0.000 -1.234 -0.197
H5 0.000 2.165 0.357
H6 0.000 -2.165 0.357
H7 0.000 1.303 -1.281
H8 0.000 -1.303 -1.281

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08921.39131.39132.16682.16682.16332.1633
H21.08922.12682.12682.46502.46503.10293.1029
C31.39132.12682.46751.08353.44361.08592.7584
C41.39132.12682.46753.44361.08352.75841.0859
H52.16682.46501.08353.44364.33001.85073.8351
H62.16682.46503.44361.08354.33003.83511.8507
H72.16333.10291.08592.75841.85073.83512.6058
H82.16333.10292.75841.08593.83511.85072.6058

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 121.721 C1 C3 H7 121.183
C1 C4 H6 121.721 C1 C4 H8 121.183
H2 C1 C3 117.534 H2 C1 C4 117.534
C3 C1 C4 124.933 H5 C3 H7 117.097
H6 C4 H8 117.097
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 -0.095      
2 H 0.147      
3 C -0.312      
4 C -0.312      
5 H 0.144      
6 H 0.144      
7 H 0.142      
8 H 0.142      


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 0.067 0.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.858 0.000 0.000
y 0.000 -17.703 0.000
z 0.000 0.000 -17.567
Traceless
 xyz
x -4.224 0.000 0.000
y 0.000 2.009 0.000
z 0.000 0.000 2.214
Polar
3z2-r24.428
x2-y2-4.155
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.570 0.000 0.000
y 0.000 7.210 0.000
z 0.000 0.000 4.466


<r2> (average value of r2) Å2
<r2> 50.482
(<r2>)1/2 7.105

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-31G
 hartrees
Energy at 0K-117.038281
Energy at 298.15K-117.042600
HF Energy-116.956969
Nuclear repulsion energy64.670041
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' 3290 3290 28.27      
2 A' 3286 3286 8.08      
3 A' 3189 3189 2.58      
4 A' 3183 3183 11.80      
5 A' 3175 3175 19.48      
6 A' 1569 1569 2.28      
7 A' 1547 1547 0.99      
8 A' 1474 1474 5.20      
9 A' 1311 1311 0.35      
10 A' 1229 1229 0.01      
11 A' 1065 1065 0.13      
12 A' 973 973 0.11      
13 A' 441 441 0.01      
14 A" 1034 1034 19.80      
15 A" 833 833 98.90      
16 A" 809 809 0.02      
17 A" 564 564 0.00      
18 A" 546 546 13.57      

Unscaled Zero Point Vibrational Energy (zpe) 14758.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14758.0 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
1.82032 0.34131 0.28742

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 0.446 0.000
H2 -0.000 1.536 0.000
C3 -1.234 -0.197 0.000
C4 1.234 -0.197 0.000
H5 -2.165 0.356 0.000
H6 2.165 0.357 0.000
H7 -1.302 -1.281 0.000
H8 1.302 -1.281 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08921.39151.39132.16712.16692.16302.1631
H21.08922.12712.12682.46552.46533.10293.1028
C31.39152.12712.46731.08363.44361.08592.7578
C41.39132.12682.46733.44351.08362.75741.0859
H52.16712.46551.08363.44354.33021.85103.8345
H62.16692.46533.44361.08364.33023.83421.8507
H72.16303.10291.08592.75741.85103.83422.6041
H82.16313.10282.75781.08593.83451.85072.6041

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 121.724 C1 C3 H7 121.148
C1 C4 H6 121.734 C1 C4 H8 121.175
H2 C1 C3 117.550 H2 C1 C4 117.546
C3 C1 C4 124.904 H5 C3 H7 117.128
H6 C4 H8 117.091
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 -0.074      
2 H 0.134      
3 C -0.296      
4 C -0.296      
5 H 0.134      
6 H 0.134      
7 H 0.132      
8 H 0.132      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.079 0.000 0.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.834 -0.001 0.000
y -0.001 -17.700 0.000
z 0.000 0.000 -21.841
Traceless
 xyz
x 1.936 -0.001 0.000
y -0.001 2.137 0.000
z 0.000 0.000 -4.074
Polar
3z2-r2-8.148
x2-y2-0.134
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.209 -0.000 0.000
y -0.000 4.466 0.000
z 0.000 0.000 1.570


<r2> (average value of r2) Å2
<r2> 50.529
(<r2>)1/2 7.108