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

using model chemistry: ROHF/6-311G**

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 ROHF/6-311G**
 hartrees
Energy at 0K-116.498692
Energy at 298.15K-116.503033
HF Energy-116.498692
Nuclear repulsion energy64.945876
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 ROHF/6-311G**
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 3377 3082 29.12      
2 A1 3292 3004 5.42      
3 A1 3279 2992 16.10      
4 A1 1622 1480 2.61      
5 A1 1328 1212 0.38      
6 A1 1065 972 0.04      
7 A1 451 412 0.10      
8 A2 787 718 0.00      
9 A2 572 522 0.00      
10 B1 1031 941 25.15      
11 B1 806 735 81.26      
12 B1 546 498 14.84      
13 B2 3373 3078 9.22      
14 B2 3275 2989 17.65      
15 B2 1613 1472 0.33      
16 B2 1519 1386 4.29      
17 B2 1233 1125 0.13      
18 B2 995 908 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 15081.1 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 13763.0 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 ROHF/6-311G**
ABC
1.82932 0.34404 0.28958

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.448
H2 0.000 0.000 1.526
C3 0.000 1.230 -0.198
C4 0.000 -1.230 -0.198
H5 0.000 2.151 0.355
H6 0.000 -2.151 0.355
H7 0.000 1.295 -1.273
H8 0.000 -1.295 -1.273

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07851.38921.38922.15292.15292.15322.1532
H21.07852.11822.11822.44912.44913.08393.0839
C31.38922.11822.45951.07463.42571.07642.7434
C41.38922.11822.45953.42571.07462.74341.0764
H52.15292.44911.07463.42574.30181.83943.8107
H62.15292.44913.42571.07464.30183.81071.8394
H72.15323.08391.07642.74341.83943.81072.5891
H82.15323.08392.74341.07643.81071.83942.5891

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 121.284 C1 C3 H7 121.168
C1 C4 H6 121.284 C1 C4 H8 121.168
H2 C1 C3 117.718 H2 C1 C4 117.718
C3 C1 C4 124.564 H5 C3 H7 117.549
H6 C4 H8 117.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.177      
2 H 0.098      
3 C -0.179      
4 C -0.179      
5 H 0.113      
6 H 0.113      
7 H 0.106      
8 H 0.106      


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 0.037 0.037
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.228 0.000 0.000
y 0.000 -17.919 0.000
z 0.000 0.000 -17.683
Traceless
 xyz
x -4.427 0.000 0.000
y 0.000 2.036 0.000
z 0.000 0.000 2.391
Polar
3z2-r24.782
x2-y2-4.309
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 50.289
(<r2>)1/2 7.091

Conformer 2 (CS)

Jump to S1C1
Energy calculated at ROHF/6-311G**
 hartrees
Energy at 0K-116.477162
Energy at 298.15K-116.481429
HF Energy-116.477162
Nuclear repulsion energy65.205693
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 ROHF/6-311G**
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' 3403 3105 14.87      
2 A' 3371 3077 18.59      
3 A' 3301 3013 2.04      
4 A' 3293 3005 16.64      
5 A' 3281 2994 14.62      
6 A' 1743 1591 2.25      
7 A' 1601 1461 2.74      
8 A' 1542 1407 5.98      
9 A' 1416 1292 0.24      
10 A' 1265 1154 2.55      
11 A' 1027 938 0.01      
12 A' 999 912 0.00      
13 A' 454 415 0.83      
14 A" 1129 1031 17.60      
15 A" 1026 937 60.74      
16 A" 689 629 0.21      
17 A" 588 537 53.33      
18 A" 401 366 5.67      

Unscaled Zero Point Vibrational Energy (zpe) 15264.8 cm-1
Scaled (by 0.9126) Zero Point Vibrational Energy (zpe) 13930.6 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 ROHF/6-311G**
ABC
1.84308 0.34664 0.29177

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
H2 -0.091 1.521 0.000
C3 -1.220 -0.306 0.000
C4 1.219 -0.090 0.000
H5 -2.174 0.184 0.000
H6 2.101 0.526 0.000
H7 -1.201 -1.380 0.000
H8 1.367 -1.156 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07861.43311.33202.19032.10272.18582.1065
H21.07862.14762.07642.47582.40763.10613.0486
C31.43312.14762.44881.07293.42351.07422.7230
C41.33202.07642.44883.40491.07512.74291.0769
H52.19032.47581.07293.40494.28931.84203.7865
H62.10272.40763.42351.07514.28933.81251.8351
H72.18583.10611.07422.74291.84203.81252.5777
H82.10653.04862.72301.07693.78651.83512.5777

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 121.183 C1 C3 H7 120.662
C1 C4 H6 121.378 C1 C4 H8 121.598
H2 C1 C3 116.828 H2 C1 C4 118.559
C3 C1 C4 124.613 H5 C3 H7 118.155
H6 C4 H8 117.024
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.170      
2 H 0.099      
3 C -0.187      
4 C -0.188      
5 H 0.120      
6 H 0.111      
7 H 0.114      
8 H 0.102      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.190 0.040 0.000 0.195
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.860 -0.187 0.001
y -0.187 -17.639 -0.001
z 0.001 -0.001 -22.395
Traceless
 xyz
x 2.157 -0.187 0.001
y -0.187 2.489 -0.001
z 0.001 -0.001 -4.646
Polar
3z2-r2-9.292
x2-y2-0.221
xy-0.187
xz0.001
yz-0.001


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


<r2> (average value of r2) Å2
<r2> 50.035
(<r2>)1/2 7.074