return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: M06-2X/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 M06-2X/6-31G
 hartrees
Energy at 0K-117.162585
Energy at 298.15K-117.166918
HF Energy-117.162585
Nuclear repulsion energy64.898752
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 M06-2X/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 3297 3297 19.24      
2 A1 3195 3195 2.25      
3 A1 3184 3184 14.05      
4 A1 1560 1560 3.04      
5 A1 1314 1314 0.54      
6 A1 1068 1068 0.25      
7 A1 440 440 0.00      
8 A2 835 835 0.00      
9 A2 561 561 0.00      
10 B1 1046 1046 15.73      
11 B1 865 865 112.05      
12 B1 550 550 15.41      
13 B2 3294 3294 4.82      
14 B2 3188 3188 10.91      
15 B2 1530 1530 0.00      
16 B2 1454 1454 14.17      
17 B2 1203 1203 4.61      
18 B2 961 961 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 14772.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14772.7 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 M06-2X/6-31G
ABC
1.82047 0.34509 0.29010

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.447
H2 0.000 0.000 1.535
C3 0.000 1.227 -0.197
C4 0.000 -1.227 -0.197
H5 0.000 2.159 0.353
H6 0.000 -2.159 0.353
H7 0.000 1.288 -1.280
H8 0.000 -1.288 -1.280

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08801.38561.38562.16072.16072.15482.1548
H21.08802.12262.12262.46102.46103.09613.0961
C31.38562.12262.45331.08243.42981.08492.7381
C41.38562.12262.45333.42981.08242.73811.0849
H52.16072.46101.08243.42984.31731.85113.8143
H62.16072.46103.42981.08244.31733.81431.8511
H72.15483.09611.08492.73811.85113.81432.5762
H82.15483.09612.73811.08493.81431.85112.5762

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 121.726 C1 C3 H7 120.956
C1 C4 H6 121.726 C1 C4 H8 120.956
H2 C1 C3 117.710 H2 C1 C4 117.710
C3 C1 C4 124.581 H5 C3 H7 117.318
H6 C4 H8 117.318
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.110      
2 H 0.153      
3 C -0.316      
4 C -0.316      
5 H 0.148      
6 H 0.148      
7 H 0.146      
8 H 0.146      


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 0.053 0.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.861 0.000 0.000
y 0.000 -17.535 0.000
z 0.000 0.000 -17.481
Traceless
 xyz
x -4.353 0.000 0.000
y 0.000 2.136 0.000
z 0.000 0.000 2.217
Polar
3z2-r24.434
x2-y2-4.326
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.601 0.000 0.000
y 0.000 7.625 0.000
z 0.000 0.000 4.478


<r2> (average value of r2) Å2
<r2> 50.087
(<r2>)1/2 7.077

Conformer 2 (CS)

Jump to S1C1
Energy calculated at M06-2X/6-31G
 hartrees
Energy at 0K-117.162585
Energy at 298.15K-117.166919
HF Energy-117.162585
Nuclear repulsion energy64.902795
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 M06-2X/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' 3297 3297 19.23      
2 A' 3294 3294 4.83      
3 A' 3194 3194 2.17      
4 A' 3187 3187 10.88      
5 A' 3184 3184 14.12      
6 A' 1560 1560 3.06      
7 A' 1530 1530 0.00      
8 A' 1454 1454 14.18      
9 A' 1314 1314 0.54      
10 A' 1203 1203 4.57      
11 A' 1068 1068 0.25      
12 A' 961 961 0.46      
13 A' 441 441 0.00      
14 A" 1046 1046 15.75      
15 A" 865 865 112.01      
16 A" 835 835 0.03      
17 A" 561 561 0.00      
18 A" 550 550 15.43      

Unscaled Zero Point Vibrational Energy (zpe) 14772.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14772.6 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 M06-2X/6-31G
ABC
1.81930 0.34526 0.29019

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.448 0.000
H2 -0.000 1.536 0.000
C3 -1.226 -0.197 0.000
C4 1.226 -0.197 0.000
H5 -2.159 0.352 0.000
H6 2.159 0.353 0.000
H7 -1.286 -1.281 0.000
H8 1.287 -1.280 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08801.38571.38532.16102.16072.15452.1546
H21.08802.12312.12252.46192.46133.09613.0960
C31.38572.12312.45271.08253.42951.08492.7370
C41.38532.12252.45273.42951.08242.73641.0850
H52.16102.46191.08253.42954.31751.85153.8133
H62.16072.46133.42951.08244.31753.81271.8511
H72.15453.09611.08492.73641.85153.81272.5737
H82.15463.09602.73701.08503.81331.85112.5737

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 121.738 C1 C3 H7 120.905
C1 C4 H6 121.744 C1 C4 H8 120.947
H2 C1 C3 117.741 H2 C1 C4 117.723
C3 C1 C4 124.537 H5 C3 H7 117.357
H6 C4 H8 117.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.110      
2 H 0.153      
3 C -0.316      
4 C -0.316      
5 H 0.148      
6 H 0.148      
7 H 0.146      
8 H 0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.000 0.053 0.000 0.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.538 -0.001 0.000
y -0.001 -17.481 0.000
z 0.000 0.000 -21.861
Traceless
 xyz
x 2.133 -0.001 0.000
y -0.001 2.218 0.000
z 0.000 0.000 -4.352
Polar
3z2-r2-8.704
x2-y2-0.057
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.622 -0.000 0.000
y -0.000 4.479 0.000
z 0.000 0.000 1.601


<r2> (average value of r2) Å2
<r2> 50.076
(<r2>)1/2 7.076