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

using model chemistry: BLYP/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 BLYP/TZVP
 hartrees
Energy at 0K-117.239807
Energy at 298.15K-117.244012
HF Energy-117.239807
Nuclear repulsion energy64.616343
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 BLYP/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 3164 3156 20.64      
2 A1 3072 3065 8.11      
3 A1 3053 3045 13.30      
4 A1 1484 1480 2.66      
5 A1 1240 1237 0.92      
6 A1 1013 1011 0.06      
7 A1 423 422 0.03      
8 A2 768 766 0.00      
9 A2 532 531 0.00      
10 B1 986 983 21.72      
11 B1 794 792 81.80      
12 B1 516 514 19.50      
13 B2 3161 3153 5.67      
14 B2 3067 3059 8.09      
15 B2 1483 1479 1.91      
16 B2 1398 1395 4.52      
17 B2 1202 1199 1.28      
18 B2 920 918 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 14137.3 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 14102.0 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 BLYP/TZVP
ABC
1.82657 0.34047 0.28698

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.442
H2 0.000 0.000 1.536
C3 0.000 1.235 -0.196
C4 0.000 -1.235 -0.196
H5 0.000 2.165 0.367
H6 0.000 -2.165 0.367
H7 0.000 1.309 -1.284
H8 0.000 -1.309 -1.284

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09401.38991.38992.16672.16672.16562.1656
H21.09402.12692.12692.46042.46043.10823.1082
C31.38992.12692.47001.08773.44681.09012.7668
C41.38992.12692.47003.44681.08772.76681.0901
H52.16672.46041.08773.44684.33091.85993.8468
H62.16672.46043.44681.08774.33093.84681.8599
H72.16563.10821.09012.76681.85993.84682.6181
H82.16563.10822.76681.09013.84681.85992.6181

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 121.497 C1 C3 H7 121.199
C1 C4 H6 121.497 C1 C4 H8 121.199
H2 C1 C3 117.305 H2 C1 C4 117.305
C3 C1 C4 125.390 H5 C3 H7 117.304
H6 C4 H8 117.304
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.046      
2 H 0.112      
3 C -0.258      
4 C -0.258      
5 H 0.113      
6 H 0.113      
7 H 0.112      
8 H 0.112      


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 0.079 0.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.599 0.000 0.000
y 0.000 -18.413 0.000
z 0.000 0.000 -18.055
Traceless
 xyz
x -4.365 0.000 0.000
y 0.000 1.914 0.000
z 0.000 0.000 2.452
Polar
3z2-r24.904
x2-y2-4.186
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.420 0.000 0.000
y 0.000 8.580 0.000
z 0.000 0.000 5.146


<r2> (average value of r2) Å2
<r2> 50.960
(<r2>)1/2 7.139

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/TZVP
 hartrees
Energy at 0K-117.239807
Energy at 298.15K-117.244012
HF Energy-117.239807
Nuclear repulsion energy64.614507
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 BLYP/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' 3164 3156 20.54      
2 A' 3161 3153 5.80      
3 A' 3072 3065 7.91      
4 A' 3067 3059 8.16      
5 A' 3053 3045 13.38      
6 A' 1484 1480 2.64      
7 A' 1483 1479 1.91      
8 A' 1398 1395 4.53      
9 A' 1240 1237 0.92      
10 A' 1202 1199 1.27      
11 A' 1013 1011 0.06      
12 A' 920 918 0.01      
13 A' 423 422 0.03      
14 A" 986 983 21.67      
15 A" 794 792 81.87      
16 A" 768 766 0.00      
17 A" 532 531 0.00      
18 A" 516 515 19.47      

Unscaled Zero Point Vibrational Energy (zpe) 14137.3 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 14102.0 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 BLYP/TZVP
ABC
1.82721 0.34039 0.28694

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.441 0.000
H2 0.000 1.535 0.000
C3 -1.235 -0.196 0.000
C4 1.235 -0.196 0.000
H5 -2.165 0.368 0.000
H6 2.165 0.368 0.000
H7 -1.309 -1.284 0.000
H8 1.310 -1.283 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09401.39001.38982.16662.16642.16562.1656
H21.09402.12692.12662.46002.45953.10823.1081
C31.39002.12692.47041.08793.44691.09002.7675
C41.38982.12662.47043.44701.08772.76731.0901
H52.16662.46001.08793.44704.33051.86033.8475
H62.16642.45953.44691.08774.33053.84721.8601
H72.16563.10821.09002.76731.86033.84722.6191
H82.16563.10812.76751.09013.84751.86012.6191

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 121.468 C1 C3 H7 121.194
C1 C4 H6 121.470 C1 C4 H8 121.208
H2 C1 C3 117.300 H2 C1 C4 117.281
C3 C1 C4 125.419 H5 C3 H7 117.337
H6 C4 H8 117.322
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.046      
2 H 0.112      
3 C -0.258      
4 C -0.258      
5 H 0.113      
6 H 0.113      
7 H 0.112      
8 H 0.112      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.079 0.000 0.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.414 -0.000 0.000
y -0.000 -18.054 0.000
z 0.000 0.000 -22.600
Traceless
 xyz
x 1.912 -0.000 0.000
y -0.000 2.453 0.000
z 0.000 0.000 -4.365
Polar
3z2-r2-8.731
x2-y2-0.361
xy-0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.581 0.000 0.000
y 0.000 5.146 0.000
z 0.000 0.000 3.420


<r2> (average value of r2) Å2
<r2> 50.965
(<r2>)1/2 7.139