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

using model chemistry: mPW1PW91/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 mPW1PW91/TZVP
 hartrees
Energy at 0K-117.269782
Energy at 298.15K-117.274059
HF Energy-117.269782
Nuclear repulsion energy65.135230
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 mPW1PW91/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 3271 3121 13.83      
2 A1 3172 3026 2.82      
3 A1 3164 3018 13.12      
4 A1 1524 1454 3.38      
5 A1 1279 1221 0.94      
6 A1 1045 997 0.18      
7 A1 427 408 0.02      
8 A2 795 758 0.00      
9 A2 554 529 0.00      
10 B1 1015 968 22.47      
11 B1 821 783 88.77      
12 B1 532 507 19.50      
13 B2 3268 3118 3.66      
14 B2 3166 3020 7.35      
15 B2 1519 1449 0.78      
16 B2 1427 1362 8.03      
17 B2 1215 1159 0.14      
18 B2 938 895 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 14566.3 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 13896.3 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 mPW1PW91/TZVP
ABC
1.84096 0.34737 0.29223

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.441
H2 0.000 0.000 1.528
C3 0.000 1.223 -0.196
C4 0.000 -1.223 -0.196
H5 0.000 2.149 0.362
H6 0.000 -2.149 0.362
H7 0.000 1.289 -1.277
H8 0.000 -1.289 -1.277

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08671.37851.37852.15062.15062.14822.1482
H21.08672.11322.11322.44532.44533.08703.0870
C31.37852.11322.44511.08123.41731.08322.7347
C41.37852.11322.44513.41731.08122.73471.0832
H52.15062.44531.08123.41734.29821.85023.8088
H62.15062.44533.41731.08124.29823.80881.8502
H72.14823.08701.08322.73471.85023.80882.5787
H82.14823.08702.73471.08323.80881.85022.5787

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 121.460 C1 C3 H7 121.059
C1 C4 H6 121.460 C1 C4 H8 121.059
H2 C1 C3 117.523 H2 C1 C4 117.523
C3 C1 C4 124.955 H5 C3 H7 117.481
H6 C4 H8 117.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.059      
2 H 0.122      
3 C -0.274      
4 C -0.274      
5 H 0.122      
6 H 0.122      
7 H 0.121      
8 H 0.121      


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 0.056 0.056
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.299 0.000 0.000
y 0.000 -17.829 0.000
z 0.000 0.000 -17.507
Traceless
 xyz
x -4.631 0.000 0.000
y 0.000 2.074 0.000
z 0.000 0.000 2.557
Polar
3z2-r25.114
x2-y2-4.470
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.310 0.000 0.000
y 0.000 8.024 0.000
z 0.000 0.000 4.871


<r2> (average value of r2) Å2
<r2> 49.981
(<r2>)1/2 7.070

Conformer 2 (CS)

Jump to S1C1
Energy calculated at mPW1PW91/TZVP
 hartrees
Energy at 0K-117.269782
Energy at 298.15K-117.274060
HF Energy-117.269782
Nuclear repulsion energy65.136774
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 mPW1PW91/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' 3271 3120 13.70      
2 A' 3268 3118 3.78      
3 A' 3172 3026 2.82      
4 A' 3166 3020 7.36      
5 A' 3163 3018 13.13      
6 A' 1524 1454 3.39      
7 A' 1519 1449 0.78      
8 A' 1427 1362 8.04      
9 A' 1280 1221 0.95      
10 A' 1215 1159 0.14      
11 A' 1045 997 0.18      
12 A' 938 895 0.13      
13 A' 428 408 0.02      
14 A" 1015 968 22.46      
15 A" 821 783 88.77      
16 A" 795 759        
17 A" 555 529 0.00      
18 A" 532 508 19.50      

Unscaled Zero Point Vibrational Energy (zpe) 14566.5 cm-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 13896.4 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 mPW1PW91/TZVP
ABC
1.84081 0.34741 0.29225

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.441 0.000
H2 0.000 1.528 0.000
C3 -1.222 -0.196 0.000
C4 1.222 -0.196 0.000
H5 -2.149 0.362 0.000
H6 2.149 0.362 0.000
H7 -1.289 -1.277 0.000
H8 1.289 -1.277 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08671.37851.37852.15062.15042.14792.1481
H21.08672.11342.11312.44562.44493.08713.0870
C31.37852.11342.44491.08133.41711.08332.7345
C41.37852.11312.44493.41731.08112.73421.0833
H52.15062.44561.08133.41734.29801.85053.8088
H62.15042.44493.41711.08114.29803.80831.8503
H72.14793.08711.08332.73421.85053.80832.5781
H82.14813.08702.73451.08333.80881.85032.5781

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 121.457 C1 C3 H7 121.038
C1 C4 H6 121.451 C1 C4 H8 121.059
H2 C1 C3 117.540 H2 C1 C4 117.509
C3 C1 C4 124.951 H5 C3 H7 117.505
H6 C4 H8 117.490
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.059      
2 H 0.122      
3 C -0.274      
4 C -0.274      
5 H 0.122      
6 H 0.121      
7 H 0.121      
8 H 0.121      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.057 0.000 0.057
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.830 -0.000 0.000
y -0.000 -17.506 0.000
z 0.000 0.000 -22.299
Traceless
 xyz
x 2.072 -0.000 0.000
y -0.000 2.558 0.000
z 0.000 0.000 -4.630
Polar
3z2-r2-9.261
x2-y2-0.324
xy-0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.024 -0.000 0.000
y -0.000 4.871 0.000
z 0.000 0.000 3.310


<r2> (average value of r2) Å2
<r2> 49.978
(<r2>)1/2 7.069