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-117.116783
Energy at 298.15K-117.121021
HF Energy-117.116783
Nuclear repulsion energy64.914391
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 3291 3130 18.43      
2 A1 3195 3039 3.13      
3 A1 3181 3025 16.40      
4 A1 1543 1467 2.23      
5 A1 1289 1226 0.83      
6 A1 1051 999 0.12      
7 A1 423 403 0.02      
8 A2 775 737 0.00      
9 A2 557 529 0.00      
10 B1 1015 965 17.66      
11 B1 801 761 80.65      
12 B1 534 508 14.32      
13 B2 3289 3128 5.56      
14 B2 3189 3032 9.32      
15 B2 1538 1463 0.10      
16 B2 1436 1365 6.10      
17 B2 1228 1168 0.00      
18 B2 940 894 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 14635.4 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 13918.3 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
1.82743 0.34508 0.29027

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 1.534
C3 0.000 1.226 -0.196
C4 0.000 -1.226 -0.196
H5 0.000 2.158 0.359
H6 0.000 -2.158 0.359
H7 0.000 1.292 -1.281
H8 0.000 -1.292 -1.281

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09011.38341.38342.15982.15982.15512.1551
H21.09012.12082.12082.45732.45733.09733.0973
C31.38342.12082.45281.08463.42981.08672.7421
C41.38342.12082.45283.42981.08462.74211.0867
H52.15982.45731.08463.42984.31641.85453.8201
H62.15982.45733.42981.08464.31643.82011.8545
H72.15513.09731.08672.74211.85453.82012.5841
H82.15513.09732.74211.08673.82011.85452.5841

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 121.650 C1 C3 H7 121.025
C1 C4 H6 121.650 C1 C4 H8 121.025
H2 C1 C3 117.562 H2 C1 C4 117.562
C3 C1 C4 124.876 H5 C3 H7 117.324
H6 C4 H8 117.324
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 -0.080      
2 H 0.162      
3 C -0.381      
4 C -0.381      
5 H 0.171      
6 H 0.171      
7 H 0.168      
8 H 0.168      


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 0.062 0.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.628 0.000 0.000
y 0.000 -17.347 0.000
z 0.000 0.000 -17.218
Traceless
 xyz
x -4.345 0.000 0.000
y 0.000 2.076 0.000
z 0.000 0.000 2.269
Polar
3z2-r24.538
x2-y2-4.281
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.813 0.000 0.000
y 0.000 7.300 0.000
z 0.000 0.000 4.534


<r2> (average value of r2) Å2
<r2> 49.939
(<r2>)1/2 7.067

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G*
 hartrees
Energy at 0K-117.116783
Energy at 298.15K-117.121022
HF Energy-117.116783
Nuclear repulsion energy64.916644
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' 3291 3129 18.25      
2 A' 3288 3127 5.75      
3 A' 3195 3038 3.03      
4 A' 3188 3032 9.31      
5 A' 3181 3025 16.47      
6 A' 1543 1467 2.25      
7 A' 1538 1463 0.10      
8 A' 1436 1365 6.10      
9 A' 1289 1226 0.83      
10 A' 1228 1167 0.00      
11 A' 1051 999 0.12      
12 A' 940 894 0.11      
13 A' 424 403 0.02      
14 A" 1015 965 17.67      
15 A" 801 762 80.65      
16 A" 775 737 0.00      
17 A" 557 530 0.00      
18 A" 534 508 14.32      

Unscaled Zero Point Vibrational Energy (zpe) 14635.6 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 13918.4 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 HSEh1PBE/6-31G*
ABC
1.82641 0.34520 0.29033

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 -2.158 0.358 0.000
H6 2.158 0.358 0.000
H7 -1.291 -1.281 0.000
H8 1.291 -1.281 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.09011.38341.38342.16022.16002.15472.1549
H21.09012.12112.12082.45832.45783.09733.0972
C31.38342.12112.45241.08473.42961.08672.7411
C41.38342.12082.45243.42981.08462.74081.0867
H52.16022.45831.08473.42984.31681.85473.8192
H62.16002.45783.42961.08464.31683.81881.8545
H72.15473.09731.08672.74081.85473.81882.5819
H82.15493.09722.74111.08673.81921.85452.5819

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 121.675 C1 C3 H7 120.990
C1 C4 H6 121.673 C1 C4 H8 121.007
H2 C1 C3 117.596 H2 C1 C4 117.569
C3 C1 C4 124.836 H5 C3 H7 117.335
H6 C4 H8 117.321
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 -0.079      
2 H 0.162      
3 C -0.381      
4 C -0.381      
5 H 0.171      
6 H 0.171      
7 H 0.168      
8 H 0.168      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.062 0.000 0.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.347 0.000 0.000
y 0.000 -17.218 0.000
z 0.000 0.000 -21.628
Traceless
 xyz
x 2.076 0.000 0.000
y 0.000 2.269 0.000
z 0.000 0.000 -4.345
Polar
3z2-r2-8.690
x2-y2-0.129
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 7.299 -0.000 0.000
y -0.000 4.534 0.000
z 0.000 0.000 1.813


<r2> (average value of r2) Å2
<r2> 49.931
(<r2>)1/2 7.066