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: PBE1PBE/cc-pVTZ

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 PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-117.150314
Energy at 298.15K-117.154586
HF Energy-117.150314
Nuclear repulsion energy65.153094
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 PBE1PBE/cc-pVTZ
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 3260 3132 13.47      
2 A1 3161 3038 2.33      
3 A1 3153 3030 12.59      
4 A1 1515 1456 3.30      
5 A1 1276 1226 1.33      
6 A1 1042 1001 0.06      
7 A1 422 405 0.07      
8 A2 795 764 0.00      
9 A2 556 534 0.00      
10 B1 1013 974 20.47      
11 B1 820 788 73.82      
12 B1 531 510 16.00      
13 B2 3257 3130 3.82      
14 B2 3155 3032 7.11      
15 B2 1513 1454 0.54      
16 B2 1418 1363 7.68      
17 B2 1210 1163 0.07      
18 B2 930 894 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 14513.9 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 13947.8 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 PBE1PBE/cc-pVTZ
ABC
1.83745 0.34801 0.29260

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.442
H2 0.000 0.000 1.529
C3 0.000 1.221 -0.196
C4 0.000 -1.221 -0.196
H5 0.000 2.149 0.360
H6 0.000 -2.149 0.360
H7 0.000 1.285 -1.278
H8 0.000 -1.285 -1.278

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08711.37801.37802.15072.15072.14682.1468
H21.08712.11382.11382.44662.44663.08713.0871
C31.37802.11382.44281.08163.41611.08382.7296
C41.37802.11382.44283.41611.08162.72961.0838
H52.15072.44661.08163.41614.29831.85203.8044
H62.15072.44663.41611.08164.29833.80441.8520
H72.14683.08711.08382.72961.85203.80442.5693
H82.14683.08712.72961.08383.80441.85202.5693

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 121.487 C1 C3 H7 120.930
C1 C4 H6 121.487 C1 C4 H8 120.930
H2 C1 C3 117.583 H2 C1 C4 117.583
C3 C1 C4 124.834 H5 C3 H7 117.584
H6 C4 H8 117.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.076      
2 H 0.126      
3 C -0.260      
4 C -0.260      
5 H 0.122      
6 H 0.122      
7 H 0.113      
8 H 0.113      


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 -22.108 0.000 0.000
y 0.000 -17.826 0.000
z 0.000 0.000 -17.573
Traceless
 xyz
x -4.408 0.000 0.000
y 0.000 2.014 0.000
z 0.000 0.000 2.394
Polar
3z2-r24.787
x2-y2-4.282
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.214 0.000 0.000
y 0.000 8.083 0.000
z 0.000 0.000 5.057


<r2> (average value of r2) Å2
<r2> 49.909
(<r2>)1/2 7.065

Conformer 2 (CS)

Jump to S1C1
Energy calculated at PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-117.150314
Energy at 298.15K-117.154587
HF Energy-117.150314
Nuclear repulsion energy65.155543
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 PBE1PBE/cc-pVTZ
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' 3259 3132 13.25      
2 A' 3257 3130 4.00      
3 A' 3161 3037 2.32      
4 A' 3155 3031 7.09      
5 A' 3153 3030 12.63      
6 A' 1515 1456 3.32      
7 A' 1513 1454 0.53      
8 A' 1418 1363 7.70      
9 A' 1276 1227 1.34      
10 A' 1210 1163 0.08      
11 A' 1042 1002 0.06      
12 A' 931 894 0.05      
13 A' 422 406 0.07      
14 A" 1013 974 20.47      
15 A" 820 788 73.79      
16 A" 795 764 0.00      
17 A" 557 535 0.00      
18 A" 531 511 16.05      

Unscaled Zero Point Vibrational Energy (zpe) 14513.9 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 13947.9 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 PBE1PBE/cc-pVTZ
ABC
1.83649 0.34814 0.29266

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.443 0.000
H2 0.000 1.530 0.000
C3 -1.221 -0.196 0.000
C4 1.221 -0.196 0.000
H5 -2.149 0.360 0.000
H6 2.149 0.360 0.000
H7 -1.283 -1.278 0.000
H8 1.283 -1.278 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08721.37801.37802.15092.15072.14632.1465
H21.08722.11422.11382.44752.44663.08713.0869
C31.37802.11422.44241.08173.41581.08382.7285
C41.37802.11382.44243.41601.08152.72811.0838
H52.15092.44751.08173.41604.29841.85253.8034
H62.15072.44663.41581.08154.29843.80291.8523
H72.14633.08711.08382.72811.85253.80292.5668
H82.14653.08692.72851.08383.80341.85232.5668

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 121.498 C1 C3 H7 120.878
C1 C4 H6 121.491 C1 C4 H8 120.899
H2 C1 C3 117.619 H2 C1 C4 117.580
C3 C1 C4 124.801 H5 C3 H7 117.624
H6 C4 H8 117.610
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.076      
2 H 0.126      
3 C -0.260      
4 C -0.260      
5 H 0.122      
6 H 0.122      
7 H 0.113      
8 H 0.113      


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 -17.828 0.000 0.000
y 0.000 -17.573 0.000
z 0.000 0.000 -22.108
Traceless
 xyz
x 2.012 0.000 0.000
y 0.000 2.395 0.000
z 0.000 0.000 -4.407
Polar
3z2-r2-8.815
x2-y2-0.255
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.081 -0.000 0.000
y -0.000 5.058 0.000
z 0.000 0.000 3.214


<r2> (average value of r2) Å2
<r2> 49.901
(<r2>)1/2 7.064