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

using model chemistry: HF/Def2TZVPP

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 HF/Def2TZVPP
 hartrees
Energy at 0K-116.515302
Energy at 298.15K-116.519650
HF Energy-116.515302
Nuclear repulsion energy65.106157
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 HF/Def2TZVPP
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 3378 3062 23.22      
2 A1 3292 2984 3.15      
3 A1 3282 2975 15.19      
4 A1 1627 1474 2.70      
5 A1 1333 1208 0.58      
6 A1 1068 968 0.00      
7 A1 452 410 0.17      
8 A2 798 723 0.00      
9 A2 573 520 0.00      
10 B1 1035 939 24.68      
11 B1 819 743 80.92      
12 B1 548 497 16.22      
13 B2 3374 3058 7.53      
14 B2 3278 2971 15.93      
15 B2 1616 1464 0.40      
16 B2 1524 1381 4.14      
17 B2 1228 1113 0.17      
18 B2 999 905 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15111.4 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13697.0 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 HF/Def2TZVPP
ABC
1.83807 0.34579 0.29104

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

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 1.523
C3 0.000 1.226 -0.198
C4 0.000 -1.226 -0.198
H5 0.000 2.145 0.354
H6 0.000 -2.145 0.354
H7 0.000 1.290 -1.270
H8 0.000 -1.290 -1.270

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07601.38521.38522.14682.14682.14722.1472
H21.07602.11292.11292.44262.44263.07613.0761
C31.38522.11292.45171.07203.41561.07372.7343
C41.38522.11292.45173.41561.07202.73431.0737
H52.14682.44261.07203.41564.28961.83533.7989
H62.14682.44263.41561.07204.28963.79891.8353
H72.14723.07611.07372.73431.83533.79892.5791
H82.14723.07612.73431.07373.79891.83532.5791

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 121.255 C1 C3 H7 121.150
C1 C4 H6 121.255 C1 C4 H8 121.150
H2 C1 C3 117.750 H2 C1 C4 117.750
C3 C1 C4 124.500 H5 C3 H7 117.595
H6 C4 H8 117.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.135      
2 H 0.076      
3 C -0.107      
4 C -0.107      
5 H 0.075      
6 H 0.075      
7 H 0.061      
8 H 0.061      


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 -22.390 0.000 0.000
y 0.000 -18.036 0.000
z 0.000 0.000 -17.751
Traceless
 xyz
x -4.496 0.000 0.000
y 0.000 2.035 0.000
z 0.000 0.000 2.462
Polar
3z2-r24.923
x2-y2-4.354
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.587 0.000 0.000
y 0.000 7.035 0.000
z 0.000 0.000 4.800


<r2> (average value of r2) Å2
<r2> 50.169
(<r2>)1/2 7.083

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HF/Def2TZVPP
 hartrees
Energy at 0K-116.515301
Energy at 298.15K-116.519651
HF Energy-116.515301
Nuclear repulsion energy65.105452
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 HF/Def2TZVPP
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' 3378 3062 23.18      
2 A' 3374 3058 7.55      
3 A' 3292 2984 2.98      
4 A' 3282 2975 15.41      
5 A' 3278 2971 15.93      
6 A' 1627 1474 2.69      
7 A' 1616 1465 0.40      
8 A' 1524 1381 4.14      
9 A' 1333 1208 0.59      
10 A' 1228 1113 0.18      
11 A' 1068 968 0.00      
12 A' 999 905 0.00      
13 A' 452 410 0.17      
14 A" 1036 939 24.67      
15 A" 819 743 80.91      
16 A" 798 723 0.01      
17 A" 573 520 0.00      
18 A" 548 497 16.22      

Unscaled Zero Point Vibrational Energy (zpe) 15111.4 cm-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 13696.9 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 HF/Def2TZVPP
ABC
1.83836 0.34576 0.29102

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.455 0.000
H2 -0.056 1.526 0.000
C3 -1.226 -0.220 0.000
C4 1.236 -0.177 0.000
H5 -2.167 0.295 0.000
H6 2.159 0.369 0.000
H7 -1.267 -1.293 0.000
H8 1.275 -1.247 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07211.40021.38802.17262.16092.15912.1266
H21.07212.10252.13712.44392.49853.06813.0754
C31.40022.10252.46261.07203.43661.07302.7039
C41.38802.13712.46263.43491.07302.74051.0705
H52.17262.44391.07203.43494.32641.82433.7711
H62.16092.49853.43661.07304.32643.80841.8422
H72.15913.06811.07302.74051.82433.80842.5429
H82.12663.07542.70391.07053.77111.84222.5429

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 122.432 C1 C3 H7 121.038
C1 C4 H6 122.297 C1 C4 H8 119.200
H2 C1 C3 115.879 H2 C1 C4 120.065
C3 C1 C4 124.056 H5 C3 H7 116.529
H6 C4 H8 118.503
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.135      
2 H 0.076      
3 C -0.107      
4 C -0.107      
5 H 0.075      
6 H 0.075      
7 H 0.061      
8 H 0.061      


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 -18.036 -0.001 0.000
y -0.001 -17.751 0.000
z 0.000 0.000 -22.390
Traceless
 xyz
x 2.034 -0.001 0.000
y -0.001 2.462 0.000
z 0.000 0.000 -4.496
Polar
3z2-r2-8.993
x2-y2-0.285
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.035 -0.000 0.000
y -0.000 4.800 0.000
z 0.000 0.000 3.587


<r2> (average value of r2) Å2
<r2> 50.172
(<r2>)1/2 7.083