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

using model chemistry: wB97X-D/TZVP

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 wB97X-D/TZVP
 hartrees
Energy at 0K-117.256245
Energy at 298.15K-117.260526
HF Energy-117.256245
Nuclear repulsion energy65.135792
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 wB97X-D/TZVP
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 3270 3123 15.26      
2 A1 3177 3034 3.00      
3 A1 3169 3026 13.42      
4 A1 1529 1461 3.56      
5 A1 1284 1226 0.95      
6 A1 1048 1001 0.15      
7 A1 441 421 0.07      
8 A2 792 756 0.00      
9 A2 545 521 0.00      
10 B1 1010 965 21.04      
11 B1 814 777 99.00      
12 B1 532 508 17.75      
13 B2 3267 3120 3.80      
14 B2 3165 3022 7.73      
15 B2 1516 1448 1.16      
16 B2 1426 1362 8.18      
17 B2 1201 1147 0.19      
18 B2 947 904 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 14565.5 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 13910.0 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 wB97X-D/TZVP
ABC
1.83379 0.34804 0.29252

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.445
H2 0.000 0.000 1.531
C3 0.000 1.219 -0.197
C4 0.000 -1.219 -0.197
H5 0.000 2.147 0.360
H6 0.000 -2.147 0.360
H7 0.000 1.281 -1.279
H8 0.000 -1.281 -1.279

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08641.37771.37772.14872.14872.14742.1474
H21.08642.11472.11472.44572.44573.08813.0881
C31.37772.11472.43851.08193.41201.08382.7244
C41.37772.11472.43853.41201.08192.72441.0838
H52.14872.44571.08193.41204.29401.85343.7995
H62.14872.44573.41201.08194.29403.79951.8534
H72.14743.08811.08382.72441.85343.79952.5620
H82.14743.08812.72441.08383.79951.85342.5620

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 121.288 C1 C3 H7 121.014
C1 C4 H6 121.288 C1 C4 H8 121.014
H2 C1 C3 117.750 H2 C1 C4 117.750
C3 C1 C4 124.501 H5 C3 H7 117.698
H6 C4 H8 117.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 H 0.137      
3 C -0.310      
4 C -0.310      
5 H 0.132      
6 H 0.132      
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 0.000 0.061 0.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.358 0.000 0.000
y 0.000 -17.830 0.000
z 0.000 0.000 -17.518
Traceless
 xyz
x -4.684 0.000 0.000
y 0.000 2.108 0.000
z 0.000 0.000 2.576
Polar
3z2-r25.151
x2-y2-4.528
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.353 0.000 0.000
y 0.000 8.179 0.000
z 0.000 0.000 4.902


<r2> (average value of r2) Å2
<r2> 49.961
(<r2>)1/2 7.068

Conformer 2 (CS)

Jump to S1C1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-117.256245
Energy at 298.15K-117.260525
HF Energy-117.256245
Nuclear repulsion energy65.137428
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 wB97X-D/TZVP
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' 3270 3123 15.17      
2 A' 3267 3120 3.88      
3 A' 3176 3033 2.35      
4 A' 3169 3026 14.22      
5 A' 3165 3023 7.71      
6 A' 1530 1461 3.53      
7 A' 1517 1448 1.15      
8 A' 1426 1362 8.18      
9 A' 1284 1226 0.94      
10 A' 1201 1147 0.19      
11 A' 1048 1001 0.15      
12 A' 947 904 0.13      
13 A' 440 420 0.07      
14 A" 1010 965 21.06      
15 A" 814 777 98.95      
16 A" 792 756 0.00      
17 A" 544 520 0.00      
18 A" 532 508 17.72      

Unscaled Zero Point Vibrational Energy (zpe) 14566.1 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 13910.6 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 wB97X-D/TZVP
ABC
1.83547 0.34793 0.29249

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.459 0.000
H2 -0.064 1.539 0.000
C3 -1.215 -0.224 0.000
C4 1.226 -0.176 0.000
H5 -2.163 0.290 0.000
H6 2.158 0.374 0.000
H7 -1.252 -1.306 0.000
H8 1.256 -1.256 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08241.39371.38052.17002.15992.16372.1258
H21.08242.10552.14602.44332.50903.08323.0914
C31.39372.10552.44171.07813.42601.08272.6784
C41.38052.14602.44173.42121.08242.72391.0808
H52.17002.44331.07813.42124.32251.83693.7527
H62.15992.50903.42601.08244.32253.80201.8633
H72.16373.08321.08272.72391.83693.80202.5092
H82.12583.09142.67841.08083.75271.86332.5092

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 122.264 C1 C3 H7 121.288
C1 C4 H6 122.094 C1 C4 H8 118.963
H2 C1 C3 115.931 H2 C1 C4 120.748
C3 C1 C4 123.321 H5 C3 H7 116.448
H6 C4 H8 118.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.045      
2 H 0.136      
3 C -0.310      
4 C -0.310      
5 H 0.132      
6 H 0.132      
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 0.060 0.000 0.060
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.826 -0.001 0.000
y -0.001 -17.520 0.000
z 0.000 0.000 -22.357
Traceless
 xyz
x 2.112 -0.001 0.000
y -0.001 2.572 0.000
z 0.000 0.000 -4.684
Polar
3z2-r2-9.367
x2-y2-0.306
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.180 0.000 0.000
y 0.000 4.901 0.000
z 0.000 0.000 3.353


<r2> (average value of r2) Å2
<r2> 49.966
(<r2>)1/2 7.069