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

using model chemistry: LSDA/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 LSDA/6-31G*
 hartrees
Energy at 0K-116.568619
Energy at 298.15K-116.572777
HF Energy-116.568619
Nuclear repulsion energy64.890237
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 LSDA/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 3203 3143 10.34      
2 A1 3104 3046 4.36      
3 A1 3084 3027 10.60      
4 A1 1484 1456 3.19      
5 A1 1258 1235 1.59      
6 A1 1025 1006 0.18      
7 A1 408 400 0.01      
8 A2 754 740 0.00      
9 A2 533 523 0.00      
10 B1 984 966 16.26      
11 B1 787 773 84.46      
12 B1 518 508 17.05      
13 B2 3202 3142 2.73      
14 B2 3100 3042 1.98      
15 B2 1531 1503 1.03      
16 B2 1383 1357 8.44      
17 B2 1228 1205 0.94      
18 B2 903 886 0.20      

Unscaled Zero Point Vibrational Energy (zpe) 14244.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13977.7 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 LSDA/6-31G*
ABC
1.81184 0.34711 0.29131

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.444
H2 0.000 0.000 1.544
C3 0.000 1.222 -0.196
C4 0.000 -1.222 -0.196
H5 0.000 2.164 0.359
H6 0.000 -2.164 0.359
H7 0.000 1.280 -1.290
H8 0.000 -1.280 -1.290

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09991.37921.37922.16572.16572.15552.1555
H21.09992.12602.12602.46732.46733.10993.1099
C31.37922.12602.44351.09353.43101.09622.7304
C41.37922.12602.44353.43101.09352.73041.0962
H52.16572.46731.09353.43104.32821.87173.8183
H62.16572.46733.43101.09354.32823.81831.8717
H72.15553.10991.09622.73041.87173.81832.5591
H82.15553.10992.73041.09623.81831.87172.5591

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 121.864 C1 C3 H7 120.666
C1 C4 H6 121.864 C1 C4 H8 120.666
H2 C1 C3 117.645 H2 C1 C4 117.645
C3 C1 C4 124.711 H5 C3 H7 117.470
H6 C4 H8 117.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.037      
2 H 0.153      
3 C -0.391      
4 C -0.391      
5 H 0.168      
6 H 0.168      
7 H 0.164      
8 H 0.164      


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 0.093 0.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.695 0.000 0.000
y 0.000 -17.402 0.000
z 0.000 0.000 -17.233
Traceless
 xyz
x -4.378 0.000 0.000
y 0.000 2.062 0.000
z 0.000 0.000 2.316
Polar
3z2-r24.632
x2-y2-4.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.837 0.000 0.000
y 0.000 7.589 0.000
z 0.000 0.000 4.713


<r2> (average value of r2) Å2
<r2> 49.897
(<r2>)1/2 7.064

Conformer 2 (CS)

Jump to S1C1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-116.568619
Energy at 298.15K-116.572778
HF Energy-116.568619
Nuclear repulsion energy64.900575
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 LSDA/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' 3203 3143 9.11      
2 A' 3201 3141 3.91      
3 A' 3103 3045 4.50      
4 A' 3099 3041 1.93      
5 A' 3085 3027 10.60      
6 A' 1532 1503 1.03      
7 A' 1484 1457 3.26      
8 A' 1383 1357 8.42      
9 A' 1259 1235 1.61      
10 A' 1228 1205 0.98      
11 A' 1025 1006 0.19      
12 A' 903 886 0.20      
13 A' 408 401 0.01      
14 A" 984 966 16.33      
15 A" 788 773 84.30      
16 A" 755 740 0.00      
17 A" 534 524 0.01      
18 A" 518 508 17.13      

Unscaled Zero Point Vibrational Energy (zpe) 14244.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 13978.5 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 LSDA/6-31G*
ABC
1.80969 0.34748 0.29151

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.445 0.000
H2 0.001 1.545 0.000
C3 -1.221 -0.196 0.000
C4 1.221 -0.196 0.000
H5 -2.165 0.357 0.000
H6 2.165 0.357 0.000
H7 -1.276 -1.290 0.000
H8 1.276 -1.291 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09991.37901.37912.16662.16642.15442.1546
H21.09992.12662.12612.47002.46883.10983.1095
C31.37902.12662.44221.09363.43041.09632.7269
C41.37912.12612.44223.43081.09342.72681.0963
H52.16662.47001.09363.43084.32951.87183.8153
H62.16642.46883.43041.09344.32953.81481.8717
H72.15443.10981.09632.72681.87183.81482.5526
H82.15463.10952.72691.09633.81531.87172.5526

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 121.964 C1 C3 H7 120.577
C1 C4 H6 121.948 C1 C4 H8 120.582
H2 C1 C3 117.723 H2 C1 C4 117.664
C3 C1 C4 124.613 H5 C3 H7 117.459
H6 C4 H8 117.470
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.036      
2 H 0.153      
3 C -0.391      
4 C -0.391      
5 H 0.168      
6 H 0.168      
7 H 0.164      
8 H 0.164      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.093 0.000 0.093
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.401 0.001 0.000
y 0.001 -17.236 0.000
z 0.000 0.000 -21.694
Traceless
 xyz
x 2.064 0.001 0.000
y 0.001 2.312 0.000
z 0.000 0.000 -4.376
Polar
3z2-r2-8.752
x2-y2-0.165
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.585 -0.000 0.000
y -0.000 4.713 0.000
z 0.000 0.000 1.837


<r2> (average value of r2) Å2
<r2> 49.872
(<r2>)1/2 7.062