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: BLYP/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 BLYP/6-31G*
 hartrees
Energy at 0K-117.190063
Energy at 298.15K-117.194225
HF Energy-117.190063
Nuclear repulsion energy64.376946
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 BLYP/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 3176 3151 27.57      
2 A1 3089 3064 7.05      
3 A1 3060 3035 18.75      
4 A1 1505 1493 1.30      
5 A1 1249 1239 0.84      
6 A1 1019 1011 0.01      
7 A1 415 412 0.03      
8 A2 746 740 0.00      
9 A2 535 531 0.00      
10 B1 989 981 13.07      
11 B1 769 763 65.44      
12 B1 521 517 11.58      
13 B2 3174 3148 8.12      
14 B2 3083 3058 10.43      
15 B2 1502 1490 0.40      
16 B2 1407 1395 2.89      
17 B2 1211 1201 0.23      
18 B2 920 913 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 14185.0 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14070.1 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 BLYP/6-31G*
ABC
1.81270 0.33802 0.28490

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.446
H2 0.000 0.000 1.543
C3 0.000 1.239 -0.197
C4 0.000 -1.239 -0.197
H5 0.000 2.176 0.365
H6 0.000 -2.176 0.365
H7 0.000 1.310 -1.289
H8 0.000 -1.310 -1.289

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09741.39641.39642.17752.17752.17382.1738
H21.09742.13692.13692.47462.47463.12053.1205
C31.39642.13692.47891.09243.46151.09392.7731
C41.39642.13692.47893.46151.09242.77311.0939
H52.17752.47461.09243.46154.35211.86703.8583
H62.17752.47463.46151.09244.35213.85831.8670
H72.17383.12051.09392.77311.86703.85832.6196
H82.17383.12052.77311.09393.85831.86702.6196

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 121.596 C1 C3 H7 121.114
C1 C4 H6 121.596 C1 C4 H8 121.114
H2 C1 C3 117.428 H2 C1 C4 117.428
C3 C1 C4 125.143 H5 C3 H7 117.290
H6 C4 H8 117.290
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.003      
2 H 0.104      
3 C -0.304      
4 C -0.304      
5 H 0.127      
6 H 0.127      
7 H 0.124      
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
  0.000 0.000 0.084 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.459 0.000 0.000
y 0.000 -17.739 0.000
z 0.000 0.000 -17.572
Traceless
 xyz
x -3.803 0.000 0.000
y 0.000 1.776 0.000
z 0.000 0.000 2.027
Polar
3z2-r24.054
x2-y2-3.720
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.818 0.000 0.000
y 0.000 7.623 0.000
z 0.000 0.000 4.685


<r2> (average value of r2) Å2
<r2> 50.769
(<r2>)1/2 7.125

Conformer 2 (CS)

Jump to S1C1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-117.190063
Energy at 298.15K-117.194226
HF Energy-117.190063
Nuclear repulsion energy64.375585
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 BLYP/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' 3176 3150 26.90      
2 A' 3173 3147 8.90      
3 A' 3089 3064 6.86      
4 A' 3082 3058 10.54      
5 A' 3060 3035 18.77      
6 A' 1505 1493 1.30      
7 A' 1502 1490 0.40      
8 A' 1407 1396 2.89      
9 A' 1249 1239 0.84      
10 A' 1211 1201 0.22      
11 A' 1020 1011 0.01      
12 A' 920 913 0.01      
13 A' 416 412 0.03      
14 A" 989 981 13.05      
15 A" 769 763 65.52      
16 A" 746 740 0.00      
17 A" 536 531 0.01      
18 A" 522 517 11.48      

Unscaled Zero Point Vibrational Energy (zpe) 14185.0 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 14070.1 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 BLYP/6-31G*
ABC
1.81314 0.33797 0.28487

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.463 0.000
H2 -0.066 1.554 0.000
C3 -1.231 -0.224 0.000
C4 1.243 -0.178 0.000
H5 -2.188 0.291 0.000
H6 2.185 0.374 0.000
H7 -1.274 -1.316 0.000
H8 1.276 -1.267 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09301.41041.39822.19442.18702.18812.1503
H21.09302.12622.17112.46902.54203.11353.1247
C31.41042.12622.47431.08613.46871.09202.7159
C41.39822.17112.47433.46201.09262.76191.0899
H52.19442.46901.08613.46204.37371.84773.7981
H62.18702.54203.46871.09264.37373.85021.8766
H72.18813.11351.09202.76191.84773.85022.5509
H82.15033.12472.71591.08993.79811.87662.5509

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 122.512 C1 C3 H7 121.430
C1 C4 H6 122.335 C1 C4 H8 119.069
H2 C1 C3 115.698 H2 C1 C4 120.778
C3 C1 C4 123.524 H5 C3 H7 116.058
H6 C4 H8 118.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.003      
2 H 0.104      
3 C -0.304      
4 C -0.304      
5 H 0.127      
6 H 0.127      
7 H 0.124      
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
  0.000 0.084 0.000 0.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.738 -0.000 0.000
y -0.000 -17.572 0.000
z 0.000 0.000 -21.459
Traceless
 xyz
x 1.777 -0.000 0.000
y -0.000 2.027 0.000
z 0.000 0.000 -3.804
Polar
3z2-r2-7.607
x2-y2-0.167
xy-0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.624 -0.000 0.000
y -0.000 4.686 0.000
z 0.000 0.000 1.818


<r2> (average value of r2) Å2
<r2> 50.773
(<r2>)1/2 7.126