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

using model chemistry: ROHF/3-21G*

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/3-21G*
 hartrees
Energy at 0K-115.823040
Energy at 298.15K-115.827444
HF Energy-115.823040
Nuclear repulsion energy65.028633
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/3-21G*
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 3402 3091 23.46      
2 A1 3319 3015 4.28      
3 A1 3307 3005 11.45      
4 A1 1654 1503 2.44      
5 A1 1358 1234 0.05      
6 A1 1076 978 0.23      
7 A1 474 431 0.00      
8 A2 828 752 0.00      
9 A2 580 527 0.00      
10 B1 1060 963 21.20      
11 B1 852 774 106.79      
12 B1 556 505 14.97      
13 B2 3396 3085 8.16      
14 B2 3303 3001 15.91      
15 B2 1635 1485 0.81      
16 B2 1562 1419 3.73      
17 B2 1259 1143 0.02      
18 B2 1039 944 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 15329.2 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 13926.6 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/3-21G*
ABC
1.82934 0.34513 0.29035

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.450
H2 0.000 0.000 1.525
C3 0.000 1.228 -0.198
C4 0.000 -1.228 -0.198
H5 0.000 2.149 0.350
H6 0.000 -2.149 0.350
H7 0.000 1.290 -1.271
H8 0.000 -1.290 -1.271

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07561.38831.38832.15162.15162.15052.1505
H21.07562.11632.11632.44972.44973.07933.0793
C31.38832.11632.45551.07233.42131.07402.7368
C41.38832.11632.45553.42131.07232.73681.0740
H52.15162.44971.07233.42134.29861.83413.8022
H62.15162.44973.42131.07234.29863.80221.8341
H72.15053.07931.07402.73681.83413.80222.5807
H82.15053.07932.73681.07403.80221.83412.5807

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 121.418 C1 C3 H7 121.171
C1 C4 H6 121.418 C1 C4 H8 121.171
H2 C1 C3 117.830 H2 C1 C4 117.830
C3 C1 C4 124.339 H5 C3 H7 117.411
H6 C4 H8 117.411
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.287      
2 H 0.228      
3 C -0.391      
4 C -0.391      
5 H 0.212      
6 H 0.212      
7 H 0.208      
8 H 0.208      


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 0.029 0.029
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.367 0.000 0.000
y 0.000 -17.766 0.000
z 0.000 0.000 -17.665
Traceless
 xyz
x -4.652 0.000 0.000
y 0.000 2.250 0.000
z 0.000 0.000 2.402
Polar
3z2-r24.804
x2-y2-4.601
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> 50.177
(<r2>)1/2 7.084

Conformer 2 (CS)

Jump to S1C1
Energy calculated at ROHF/3-21G*
 hartrees
Energy at 0K-115.800579
Energy at 298.15K-115.804904
HF Energy-115.800579
Nuclear repulsion energy65.284141
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/3-21G*
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' 3430 3116 12.17      
2 A' 3399 3088 15.56      
3 A' 3329 3024 1.81      
4 A' 3323 3019 13.64      
5 A' 3315 3011 11.99      
6 A' 1762 1600 1.35      
7 A' 1626 1477 2.16      
8 A' 1594 1448 5.38      
9 A' 1462 1328 0.14      
10 A' 1298 1179 1.91      
11 A' 1051 955 0.04      
12 A' 1010 918 0.11      
13 A' 479 435 0.50      
14 A" 1164 1058 9.62      
15 A" 1079 980 84.90      
16 A" 709 644 0.06      
17 A" 613 557 66.88      
18 A" 407 370 3.98      

Unscaled Zero Point Vibrational Energy (zpe) 15524.1 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14103.7 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/3-21G*
ABC
1.84221 0.34766 0.29247

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.449 0.000
H2 -0.097 1.520 0.000
C3 -1.218 -0.308 0.000
C4 1.217 -0.088 0.000
H5 -2.172 0.177 0.000
H6 2.101 0.520 0.000
H7 -1.194 -1.380 0.000
H8 1.365 -1.152 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.07541.43401.33022.18902.10222.18442.1033
H21.07542.14462.07602.47212.41453.10083.0450
C31.43402.14462.44501.07053.42061.07212.7167
C41.33022.07602.44503.39961.07232.73611.0742
H52.18902.47211.07053.39964.28681.83853.7781
H62.10222.41453.42061.07234.28683.80381.8263
H72.18443.10081.07212.73611.83853.80382.5693
H82.10333.04502.71671.07423.77811.82632.5693

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 121.180 C1 C3 H7 120.615
C1 C4 H6 121.727 C1 C4 H8 121.674
H2 C1 C3 116.717 H2 C1 C4 118.931
C3 C1 C4 124.352 H5 C3 H7 118.205
H6 C4 H8 116.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.285      
2 H 0.231      
3 C -0.394      
4 C -0.409      
5 H 0.217      
6 H 0.215      
7 H 0.215      
8 H 0.209      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.144 0.031 0.000 0.147
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.670 -0.150 0.001
y -0.150 -17.601 -0.001
z 0.001 -0.001 -22.472
Traceless
 xyz
x 2.366 -0.150 0.001
y -0.150 2.470 -0.001
z 0.001 -0.001 -4.836
Polar
3z2-r2-9.673
x2-y2-0.070
xy-0.150
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> 49.907
(<r2>)1/2 7.065