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: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-117.124400
Energy at 298.15K-117.128648
HF Energy-117.124400
Nuclear repulsion energy64.941624
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 HSEh1PBE/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 3287 3137 16.82      
2 A1 3187 3041 1.72      
3 A1 3177 3031 16.40      
4 A1 1532 1462 2.30      
5 A1 1282 1224 0.90      
6 A1 1047 999 0.11      
7 A1 423 404 0.02      
8 A2 779 744 0.00      
9 A2 556 531 0.00      
10 B1 1014 967 17.13      
11 B1 804 767 75.80      
12 B1 533 509 13.29      
13 B2 3285 3135 4.81      
14 B2 3180 3035 8.06      
15 B2 1530 1460 0.08      
16 B2 1425 1360 6.32      
17 B2 1222 1166 0.00      
18 B2 934 892 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 14598.9 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 13931.7 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 HSEh1PBE/6-31G**
ABC
1.82841 0.34540 0.29052

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

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 1.533
C3 0.000 1.226 -0.196
C4 0.000 -1.226 -0.196
H5 0.000 2.157 0.359
H6 0.000 -2.157 0.359
H7 0.000 1.290 -1.280
H8 0.000 -1.290 -1.280

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08971.38301.38302.15862.15862.15372.1537
H21.08972.12012.12012.45582.45583.09573.0957
C31.38302.12012.45191.08403.42821.08622.7401
C41.38302.12012.45193.42821.08402.74011.0862
H52.15862.45581.08403.42824.31381.85453.8174
H62.15862.45583.42821.08404.31383.81741.8545
H72.15373.09571.08622.74011.85453.81742.5809
H82.15373.09572.74011.08623.81741.85452.5809

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 121.613 C1 C3 H7 120.970
C1 C4 H6 121.613 C1 C4 H8 120.970
H2 C1 C3 117.566 H2 C1 C4 117.566
C3 C1 C4 124.867 H5 C3 H7 117.416
H6 C4 H8 117.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.060      
2 H 0.120      
3 C -0.286      
4 C -0.286      
5 H 0.130      
6 H 0.130      
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 0.059 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.562 0.000 0.000
y 0.000 -17.377 0.000
z 0.000 0.000 -17.251
Traceless
 xyz
x -4.248 0.000 0.000
y 0.000 2.030 0.000
z 0.000 0.000 2.218
Polar
3z2-r24.437
x2-y2-4.185
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.880 0.000 0.000
y 0.000 7.366 0.000
z 0.000 0.000 4.595


<r2> (average value of r2) Å2
<r2> 49.902
(<r2>)1/2 7.064

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G**
 hartrees
Energy at 0K-117.124400
Energy at 298.15K-117.128649
HF Energy-117.124400
Nuclear repulsion energy64.943767
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 HSEh1PBE/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' 3287 3137 16.58      
2 A' 3285 3135 5.05      
3 A' 3186 3041 1.60      
4 A' 3180 3034 8.05      
5 A' 3177 3031 16.51      
6 A' 1532 1462 2.32      
7 A' 1530 1460 0.08      
8 A' 1425 1360 6.33      
9 A' 1283 1224 0.91      
10 A' 1221 1166 0.00      
11 A' 1047 999 0.11      
12 A' 935 892 0.11      
13 A' 424 404 0.02      
14 A" 1014 967 17.14      
15 A" 804 768 75.79      
16 A" 779 744 0.00      
17 A" 557 531 0.00      
18 A" 534 509 13.31      

Unscaled Zero Point Vibrational Energy (zpe) 14599.0 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 13931.8 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 HSEh1PBE/6-31G**
ABC
1.82731 0.34553 0.29059

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.444 0.000
H2 0.000 1.534 0.000
C3 -1.226 -0.196 0.000
C4 1.226 -0.196 0.000
H5 -2.157 0.359 0.000
H6 2.157 0.358 0.000
H7 -1.289 -1.281 0.000
H8 1.289 -1.281 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08971.38301.38302.15892.15872.15322.1534
H21.08972.12052.12012.45682.45623.09573.0956
C31.38302.12052.45151.08413.42801.08622.7388
C41.38302.12012.45153.42811.08402.73861.0862
H52.15892.45681.08413.42814.31421.85483.8164
H62.15872.45623.42801.08404.31423.81601.8546
H72.15323.09571.08622.73861.85483.81602.5783
H82.15343.09562.73881.08623.81641.85462.5783

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 121.633 C1 C3 H7 120.927
C1 C4 H6 121.629 C1 C4 H8 120.941
H2 C1 C3 117.601 H2 C1 C4 117.573
C3 C1 C4 124.826 H5 C3 H7 117.440
H6 C4 H8 117.430
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.060      
2 H 0.120      
3 C -0.286      
4 C -0.286      
5 H 0.130      
6 H 0.130      
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 0.059 0.000 0.059
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.378 0.000 0.000
y 0.000 -17.251 0.000
z 0.000 0.000 -21.562
Traceless
 xyz
x 2.029 0.000 0.000
y 0.000 2.219 0.000
z 0.000 0.000 -4.248
Polar
3z2-r2-8.496
x2-y2-0.127
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.365 -0.000 0.000
y -0.000 4.595 0.000
z 0.000 0.000 1.880


<r2> (average value of r2) Å2
<r2> 49.894
(<r2>)1/2 7.064