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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-116.480837
HF Energy-116.476514
Nuclear repulsion energy64.939773
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 3161 14.48      
2 A1 3182 3066 1.76      
3 A1 3176 3060 10.65      
4 A1 1556 1499 3.73      
5 A1 1305 1257 0.27      
6 A1 1063 1024 0.59      
7 A1 447 431 0.03      
8 A2 803 773 0.00      
9 A2 561 541 0.00      
10 B1 1028 991 22.58      
11 B1 833 803 111.71      
12 B1 541 521 19.54      
13 B2 3277 3157 3.99      
14 B2 3177 3060 6.80      
15 B2 1535 1479 1.17      
16 B2 1470 1416 8.70      
17 B2 1239 1194 0.00      
18 B2 975 939 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 14725.1 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 14184.7 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
1.82002 0.34597 0.29071

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 2.157 0.357
H6 0.000 -2.157 0.357
H7 0.000 1.285 -1.281
H8 0.000 -1.285 -1.281

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08881.38381.38382.15852.15852.15332.1533
H21.08882.12172.12172.45762.45763.09593.0959
C31.38382.12172.45021.08383.42681.08582.7345
C41.38382.12172.45023.42681.08382.73451.0858
H52.15852.45761.08383.42684.31331.85543.8119
H62.15852.45763.42681.08384.31333.81191.8554
H72.15333.09591.08582.73451.85543.81192.5706
H82.15333.09592.73451.08583.81191.85542.5706

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 121.548 C1 C3 H7 120.892
C1 C4 H6 121.548 C1 C4 H8 120.892
H2 C1 C3 117.712 H2 C1 C4 117.712
C3 C1 C4 124.575 H5 C3 H7 117.560
H6 C4 H8 117.560
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 -22.151 0.000 0.000
y 0.000 -17.232 0.000
z 0.000 0.000 -17.206
Traceless
 xyz
x -4.933 0.000 0.000
y 0.000 2.447 0.000
z 0.000 0.000 2.486
Polar
3z2-r24.971
x2-y2-4.920
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 4.262


<r2> (average value of r2) Å2
<r2> 49.955
(<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-116.480837
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 3161 14.39      
2 A' 3277 3157 4.07      
3 A' 3182 3065 2.09      
4 A' 3176 3060 6.75      
5 A' 3176 3059 10.45      
6 A' 1557 1500 3.72      
7 A' 1536 1479 1.16      
8 A' 1470 1416 8.73      
9 A' 1305 1257 0.27      
10 A' 1240 1195 0.00      
11 A' 1064 1025 0.59      
12 A' 975 939 0.53      
13 A' 447 431 0.03      
14 A" 1029 991 22.63      
15 A" 833 803 111.58      
16 A" 803 774 0.00      
17 A" 561 540 0.00      
18 A" 541 521 19.57      

Unscaled Zero Point Vibrational Energy (zpe) 14726.3 cm-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 14185.8 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