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

using model chemistry: PBE1PBE/cc-pVDZ

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 PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-117.115610
Energy at 298.15K-117.119856
HF Energy-117.115610
Nuclear repulsion energy64.745393
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 PBE1PBE/cc-pVDZ
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 3281 3155 11.34      
2 A1 3175 3053 0.20      
3 A1 3168 3046 14.43      
4 A1 1501 1443 2.39      
5 A1 1269 1220 1.43      
6 A1 1039 999 0.07      
7 A1 421 405 0.03      
8 A2 778 748 0.00      
9 A2 552 531 0.00      
10 B1 1008 969 17.33      
11 B1 800 770 63.03      
12 B1 530 510 13.16      
13 B2 3279 3153 3.05      
14 B2 3166 3044 5.65      
15 B2 1511 1453 0.14      
16 B2 1399 1345 7.31      
17 B2 1217 1170 0.09      
18 B2 922 887 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 14507.9 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 13949.3 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 PBE1PBE/cc-pVDZ
ABC
1.81446 0.34401 0.28918

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

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 1.540
C3 0.000 1.228 -0.197
C4 0.000 -1.228 -0.197
H5 0.000 2.163 0.366
H6 0.000 -2.163 0.366
H7 0.000 1.293 -1.288
H8 0.000 -1.293 -1.288

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09621.38511.38512.16432.16432.16102.1610
H21.09622.12692.12692.46082.46083.10933.1093
C31.38512.12692.45651.09103.43751.09332.7471
C41.38512.12692.45653.43751.09102.74711.0933
H52.16432.46081.09103.43754.32581.86913.8312
H62.16432.46083.43751.09104.32583.83121.8691
H72.16103.10931.09332.74711.86913.83122.5855
H82.16103.10932.74711.09333.83121.86912.5855

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 121.420 C1 C3 H7 120.913
C1 C4 H6 121.420 C1 C4 H8 120.913
H2 C1 C3 117.530 H2 C1 C4 117.530
C3 C1 C4 124.939 H5 C3 H7 117.667
H6 C4 H8 117.667
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.127      
2 H 0.016      
3 C -0.035      
4 C -0.035      
5 H 0.049      
6 H 0.049      
7 H 0.041      
8 H 0.041      


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 0.062 0.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.804 0.000 0.000
y 0.000 -17.689 0.000
z 0.000 0.000 -17.548
Traceless
 xyz
x -4.185 0.000 0.000
y 0.000 1.987 0.000
z 0.000 0.000 2.198
Polar
3z2-r24.396
x2-y2-4.115
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.236 0.000 0.000
y 0.000 7.711 0.000
z 0.000 0.000 4.817


<r2> (average value of r2) Å2
<r2> 50.278
(<r2>)1/2 7.091

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/cc-pVDZ
 hartrees
Energy at 0K-117.115610
Energy at 298.15K-117.119857
HF Energy-117.115610
Nuclear repulsion energy64.747967
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 PBE1PBE/cc-pVDZ
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' 3281 3155 10.94      
2 A' 3279 3153 3.40      
3 A' 3175 3052 0.26      
4 A' 3167 3045 14.31      
5 A' 3165 3044 5.72      
6 A' 1511 1453 0.14      
7 A' 1500 1443 2.41      
8 A' 1399 1345 7.33      
9 A' 1269 1220 1.44      
10 A' 1217 1170 0.09      
11 A' 1040 1000 0.07      
12 A' 922 887 0.14      
13 A' 422 405 0.03      
14 A" 1008 969 17.31      
15 A" 800 770 63.00      
16 A" 778 748 0.00      
17 A" 552 531 0.00      
18 A" 530 510 13.22      

Unscaled Zero Point Vibrational Energy (zpe) 14508.1 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 13949.5 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 PBE1PBE/cc-pVDZ
ABC
1.81378 0.34411 0.28924

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.444 0.000
H2 0.000 1.540 0.000
C3 -1.228 -0.197 0.000
C4 1.228 -0.197 0.000
H5 -2.163 0.366 0.000
H6 2.163 0.366 0.000
H7 -1.292 -1.288 0.000
H8 1.292 -1.288 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09621.38501.38512.16432.16412.16042.1605
H21.09622.12722.12682.46132.46053.10923.1090
C31.38502.12722.45621.09113.43721.09332.7459
C41.38512.12682.45623.43741.09092.74581.0934
H52.16432.46131.09113.43744.32571.86973.8302
H62.16412.46053.43721.09094.32573.82981.8696
H72.16043.10921.09332.74581.86973.82982.5830
H82.16053.10902.74591.09343.83021.86962.5830

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 121.418 C1 C3 H7 120.863
C1 C4 H6 121.408 C1 C4 H8 120.870
H2 C1 C3 117.559 H2 C1 C4 117.524
C3 C1 C4 124.917 H5 C3 H7 117.719
H6 C4 H8 117.722
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.127      
2 H 0.016      
3 C -0.035      
4 C -0.035      
5 H 0.049      
6 H 0.049      
7 H 0.041      
8 H 0.041      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.063 0.000 0.063
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.692 0.001 0.000
y 0.001 -17.547 0.000
z 0.000 0.000 -21.804
Traceless
 xyz
x 1.984 0.001 0.000
y 0.001 2.200 0.000
z 0.000 0.000 -4.184
Polar
3z2-r2-8.368
x2-y2-0.144
xy0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.709 -0.000 0.000
y -0.000 4.817 0.000
z 0.000 0.000 2.236


<r2> (average value of r2) Å2
<r2> 50.271
(<r2>)1/2 7.090