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

using model chemistry: HSEh1PBE/3-21G*

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 HSEh1PBE/3-21G*
 hartrees
Energy at 0K-116.476514
Energy at 298.15K-116.480828
HF Energy-116.476514
Nuclear repulsion energy64.946060
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 HSEh1PBE/3-21G*
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 3282 3150 14.44      
2 A1 3183 3055 2.13      
3 A1 3176 3049 10.40      
4 A1 1557 1495 3.70      
5 A1 1305 1253 0.27      
6 A1 1064 1021 0.59      
7 A1 447 429 0.03      
8 A2 803 771 0.00      
9 A2 561 538 0.00      
10 B1 1029 987 22.61      
11 B1 833 800 111.63      
12 B1 541 519 19.50      
13 B2 3277 3146 4.05      
14 B2 3177 3049 6.77      
15 B2 1536 1474 1.16      
16 B2 1470 1411 8.72      
17 B2 1241 1191 0.00      
18 B2 975 936 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 14726.6 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 14136.0 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 HSEh1PBE/3-21G*
ABC
1.82151 0.34596 0.29074

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

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 1.225 -0.197
C4 0.000 -1.225 -0.197
H5 0.000 2.156 0.357
H6 0.000 -2.156 0.357
H7 0.000 1.287 -1.281
H8 0.000 -1.287 -1.281

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08881.38351.38352.15832.15832.15352.1535
H21.08882.12132.12132.45702.45703.09583.0958
C31.38352.12132.45011.08383.42661.08582.7355
C41.38352.12132.45013.42661.08382.73551.0858
H52.15832.45701.08383.42664.31291.85493.8128
H62.15832.45703.42661.08384.31293.81281.8549
H72.15353.09581.08582.73551.85493.81282.5730
H82.15353.09582.73551.08583.81281.85492.5730

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 121.556 C1 C3 H7 120.937
C1 C4 H6 121.556 C1 C4 H8 120.937
H2 C1 C3 117.692 H2 C1 C4 117.692
C3 C1 C4 124.615 H5 C3 H7 117.507
H6 C4 H8 117.507
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.256      
2 H 0.220      
3 C -0.406      
4 C -0.406      
5 H 0.214      
6 H 0.214      
7 H 0.210      
8 H 0.210      


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 0.039 0.039
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.150 0.000 0.000
y 0.000 -17.229 0.000
z 0.000 0.000 -17.207
Traceless
 xyz
x -4.932 0.000 0.000
y 0.000 2.449 0.000
z 0.000 0.000 2.482
Polar
3z2-r24.965
x2-y2-4.921
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.344 0.000 0.000
y 0.000 6.907 0.000
z 0.000 0.000 4.261


<r2> (average value of r2) Å2
<r2> 49.952
(<r2>)1/2 7.068

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-116.476514
Energy at 298.15K-116.480829
HF Energy-116.476514
Nuclear repulsion energy64.946985
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 HSEh1PBE/3-21G*
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' 3282 3150 14.39      
2 A' 3277 3146 4.07      
3 A' 3182 3055 2.09      
4 A' 3176 3049 6.75      
5 A' 3176 3049 10.45      
6 A' 1557 1494 3.72      
7 A' 1536 1474 1.16      
8 A' 1470 1411 8.73      
9 A' 1305 1253 0.27      
10 A' 1240 1190 0.00      
11 A' 1064 1021 0.59      
12 A' 975 936 0.53      
13 A' 447 429 0.03      
14 A" 1029 987 22.63      
15 A" 833 800 111.58      
16 A" 803 771 0.00      
17 A" 561 539 0.00      
18 A" 541 519 19.57      

Unscaled Zero Point Vibrational Energy (zpe) 14726.3 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 14135.7 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 HSEh1PBE/3-21G*
ABC
1.82028 0.34608 0.29079

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
H2 0.000 1.535 0.000
C3 -1.225 -0.197 0.000
C4 1.225 -0.197 0.000
H5 -2.157 0.357 0.000
H6 2.156 0.357 0.000
H7 -1.285 -1.281 0.000
H8 1.286 -1.281 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08881.38371.38352.15842.15832.15322.1533
H21.08882.12172.12142.45772.45743.09583.0958
C31.38372.12172.44971.08383.42641.08582.7345
C41.38352.12142.44973.42641.08372.73411.0859
H52.15842.45771.08383.42644.31301.85543.8118
H62.15832.45743.42641.08374.31303.81141.8550
H72.15323.09581.08582.73411.85543.81142.5705
H82.15333.09582.73451.08593.81181.85502.5705

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 121.559 C1 C3 H7 120.889
C1 C4 H6 121.567 C1 C4 H8 120.914
H2 C1 C3 117.717 H2 C1 C4 117.709
C3 C1 C4 124.574 H5 C3 H7 117.552
H6 C4 H8 117.519
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.256      
2 H 0.220      
3 C -0.406      
4 C -0.406      
5 H 0.214      
6 H 0.214      
7 H 0.210      
8 H 0.210      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.039 0.000 0.039
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.231 -0.001 0.000
y -0.001 -17.206 0.000
z 0.000 0.000 -22.150
Traceless
 xyz
x 2.447 -0.001 0.000
y -0.001 2.484 0.000
z 0.000 0.000 -4.931
Polar
3z2-r2-9.863
x2-y2-0.025
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.906 -0.000 0.000
y -0.000 4.262 0.000
z 0.000 0.000 1.344


<r2> (average value of r2) Å2
<r2> 49.945
(<r2>)1/2 7.067