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

using model chemistry: ROHF/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 ROHF/6-31G**
 hartrees
Energy at 0K-116.476995
Energy at 298.15K-116.481324
HF Energy-116.476995
Nuclear repulsion energy64.921699
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/6-31G**
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 3404 2909 29.65      
2 A1 3317 2835 3.78      
3 A1 3305 2825 18.85      
4 A1 1638 1400 1.65      
5 A1 1337 1142 0.38      
6 A1 1073 917 0.01      
7 A1 452 386 0.12      
8 A2 785 671 0.00      
9 A2 572 489 0.00      
10 B1 1033 883 19.53      
11 B1 803 686 76.28      
12 B1 547 467 10.92      
13 B2 3400 2906 9.75      
14 B2 3302 2822 18.57      
15 B2 1630 1393 0.02      
16 B2 1529 1307 2.76      
17 B2 1247 1066 0.18      
18 B2 1001 855 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15186.8 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 12978.7 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 ROHF/6-31G**
ABC
1.82908 0.34362 0.28928

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

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 1.527
C3 0.000 1.231 -0.198
C4 0.000 -1.231 -0.198
H5 0.000 2.152 0.354
H6 0.000 -2.152 0.354
H7 0.000 1.296 -1.272
H8 0.000 -1.296 -1.272

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07851.39001.39002.15412.15412.15382.1538
H21.07852.11892.11892.45082.45083.08443.0844
C31.39002.11892.46101.07453.42741.07612.7451
C41.39002.11892.46103.42741.07452.74511.0761
H52.15412.45081.07453.42744.30411.83823.8122
H62.15412.45083.42741.07454.30413.81221.8382
H72.15383.08441.07612.74511.83823.81222.5913
H82.15383.08442.74511.07613.81221.83822.5913

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 121.345 C1 C3 H7 121.186
C1 C4 H6 121.345 C1 C4 H8 121.186
H2 C1 C3 117.714 H2 C1 C4 117.714
C3 C1 C4 124.571 H5 C3 H7 117.470
H6 C4 H8 117.470
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.103      
2 H 0.132      
3 C -0.269      
4 C -0.269      
5 H 0.129      
6 H 0.129      
7 H 0.126      
8 H 0.126      


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 0.041 0.041
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.832 0.000 0.000
y 0.000 -17.748 0.000
z 0.000 0.000 -17.561
Traceless
 xyz
x -4.178 0.000 0.000
y 0.000 1.948 0.000
z 0.000 0.000 2.229
Polar
3z2-r24.459
x2-y2-4.084
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> 50.183
(<r2>)1/2 7.084

Conformer 2 (CS)

Jump to S1C1
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-116.454788
Energy at 298.15K-116.459037
HF Energy-116.454788
Nuclear repulsion energy65.195880
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/6-31G**
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' 3431 2932 15.37      
2 A' 3400 2906 19.69      
3 A' 3328 2845 2.94      
4 A' 3319 2836 15.59      
5 A' 3308 2827 17.32      
6 A' 1770 1513 1.26      
7 A' 1617 1382 2.10      
8 A' 1555 1329 3.94      
9 A' 1427 1219 0.16      
10 A' 1276 1090 2.36      
11 A' 1037 887 0.00      
12 A' 1006 859 0.01      
13 A' 455 389 0.84      
14 A" 1136 971 13.89      
15 A" 1033 883 55.68      
16 A" 689 588 0.23      
17 A" 578 494 47.52      
18 A" 397 339 4.68      

Unscaled Zero Point Vibrational Energy (zpe) 15380.9 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 13144.5 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 ROHF/6-31G**
ABC
1.84455 0.34632 0.29158

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.446 0.000
H2 -0.092 1.521 0.000
C3 -1.220 -0.307 0.000
C4 1.220 -0.088 0.000
H5 -2.175 0.181 0.000
H6 2.102 0.526 0.000
H7 -1.201 -1.380 0.000
H8 1.369 -1.155 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07861.43381.33192.19152.10332.18632.1064
H21.07862.14772.07642.47672.40893.10613.0486
C31.43382.14772.44981.07273.42481.07392.7245
C41.33192.07642.44983.40601.07492.74431.0766
H52.19152.47671.07273.40604.29101.84083.7879
H62.10332.40893.42481.07494.29103.81381.8336
H72.18633.10611.07392.74431.84083.81382.5801
H82.10643.04862.72451.07663.78791.83362.5801

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 121.254 C1 C3 H7 120.666
C1 C4 H6 121.460 C1 C4 H8 121.626
H2 C1 C3 116.773 H2 C1 C4 118.572
C3 C1 C4 124.655 H5 C3 H7 118.080
H6 C4 H8 116.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.094      
2 H 0.134      
3 C -0.271      
4 C -0.291      
5 H 0.135      
6 H 0.129      
7 H 0.133      
8 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.192 0.045 0.000 0.197
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.671 -0.163 0.001
y -0.163 -17.503 -0.001
z 0.001 -0.001 -21.956
Traceless
 xyz
x 2.059 -0.163 0.001
y -0.163 2.310 -0.001
z 0.001 -0.001 -4.369
Polar
3z2-r2-8.737
x2-y2-0.167
xy-0.163
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> 49.900
(<r2>)1/2 7.064