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

using model chemistry: B2PLYP/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 B2PLYP/6-311G*
 hartrees
Energy at 0K-117.134706
Energy at 298.15K-117.138970
HF Energy-117.010413
Nuclear repulsion energy64.979221
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 B2PLYP/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 3271 3271 23.97      
2 A1 3174 3174 1.09      
3 A1 3166 3166 20.55      
4 A1 1544 1544 3.24      
5 A1 1292 1292 0.84      
6 A1 1052 1052 0.10      
7 A1 433 433 0.05      
8 A2 772 772 0.00      
9 A2 559 559 0.00      
10 B1 1015 1015 26.15      
11 B1 794 794 87.40      
12 B1 536 536 18.92      
13 B2 3268 3268 6.97      
14 B2 3166 3166 11.65      
15 B2 1528 1528 1.07      
16 B2 1439 1439 7.00      
17 B2 1191 1191 0.07      
18 B2 951 951 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 14575.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14575.4 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 B2PLYP/6-311G*
ABC
1.83159 0.34549 0.29066

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.444
H2 0.000 0.000 1.532
C3 0.000 1.226 -0.196
C4 0.000 -1.226 -0.196
H5 0.000 2.155 0.358
H6 0.000 -2.155 0.358
H7 0.000 1.292 -1.278
H8 0.000 -1.292 -1.278

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08751.38311.38312.15632.15632.15322.1532
H21.08752.11862.11862.45342.45343.09263.0926
C31.38312.11862.45191.08163.42571.08392.7408
C41.38312.11862.45193.42571.08162.74081.0839
H52.15632.45341.08163.42574.30921.84963.8157
H62.15632.45343.42571.08164.30923.81571.8496
H72.15323.09261.08392.74081.84963.81572.5847
H82.15323.09262.74081.08393.81571.84962.5847

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 121.579 C1 C3 H7 121.093
C1 C4 H6 121.579 C1 C4 H8 121.093
H2 C1 C3 117.579 H2 C1 C4 117.579
C3 C1 C4 124.842 H5 C3 H7 117.328
H6 C4 H8 117.328
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.187      
2 H 0.199      
3 C -0.436      
4 C -0.436      
5 H 0.218      
6 H 0.218      
7 H 0.212      
8 H 0.212      


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 0.064 0.064
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.406 0.000 0.000
y 0.000 -17.844 0.000
z 0.000 0.000 -17.596
Traceless
 xyz
x -4.685 0.000 0.000
y 0.000 2.157 0.000
z 0.000 0.000 2.528
Polar
3z2-r25.057
x2-y2-4.562
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.471 0.000 0.000
y 0.000 7.714 0.000
z 0.000 0.000 4.701


<r2> (average value of r2) Å2
<r2> 50.218
(<r2>)1/2 7.086

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/6-311G*
 hartrees
Energy at 0K-117.134706
Energy at 298.15K-117.138971
HF Energy-117.010412
Nuclear repulsion energy64.981378
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 B2PLYP/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' 3270 3270 23.99      
2 A' 3267 3267 6.99      
3 A' 3173 3173 0.90      
4 A' 3166 3166 20.56      
5 A' 3165 3165 11.78      
6 A' 1544 1544 3.26      
7 A' 1528 1528 1.07      
8 A' 1439 1439 7.00      
9 A' 1292 1292 0.85      
10 A' 1191 1191 0.07      
11 A' 1052 1052 0.10      
12 A' 951 951 0.07      
13 A' 434 434 0.05      
14 A" 1015 1015 26.14      
15 A" 794 794 87.42      
16 A" 772 772 0.01      
17 A" 560 560 0.00      
18 A" 536 536 18.90      

Unscaled Zero Point Vibrational Energy (zpe) 14575.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14575.6 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 B2PLYP/6-311G*
ABC
1.83094 0.34558 0.29071

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.444 0.000
H2 0.000 1.532 0.000
C3 -1.226 -0.197 0.000
C4 1.226 -0.196 0.000
H5 -2.155 0.358 0.000
H6 2.155 0.358 0.000
H7 -1.291 -1.278 0.000
H8 1.292 -1.278 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08751.38321.38292.15652.15632.15292.1530
H21.08752.11882.11852.45392.45343.09273.0926
C31.38322.11882.45151.08173.42551.08392.7403
C41.38292.11852.45153.42561.08172.73991.0839
H52.15652.45391.08173.42564.30931.85003.8152
H62.15632.45343.42551.08174.30933.81481.8496
H72.15293.09271.08392.73991.85003.81482.5834
H82.15303.09262.74031.08393.81521.84962.5834

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 121.583 C1 C3 H7 121.066
C1 C4 H6 121.585 C1 C4 H8 121.092
H2 C1 C3 117.599 H2 C1 C4 117.583
C3 C1 C4 124.818 H5 C3 H7 117.352
H6 C4 H8 117.324
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.178      
2 H 0.196      
3 C -0.435      
4 C -0.435      
5 H 0.216      
6 H 0.216      
7 H 0.210      
8 H 0.210      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.075 0.000 0.075
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.889 -0.001 0.000
y -0.001 -17.642 0.000
z 0.000 0.000 -22.429
Traceless
 xyz
x 2.147 -0.001 0.000
y -0.001 2.516 0.000
z 0.000 0.000 -4.663
Polar
3z2-r2-9.326
x2-y2-0.246
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.713 0.000 0.000
y 0.000 4.701 0.000
z 0.000 0.000 2.471


<r2> (average value of r2) Å2
<r2> 50.236
(<r2>)1/2 7.088