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

using model chemistry: HSEh1PBE/TZVP

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/TZVP
 hartrees
Energy at 0K-117.159123
Energy at 298.15K-117.163397
HF Energy-117.159123
Nuclear repulsion energy65.110418
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/TZVP
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 3266 3136 13.42      
2 A1 3166 3040 2.95      
3 A1 3159 3033 12.98      
4 A1 1519 1458 3.52      
5 A1 1277 1226 1.02      
6 A1 1043 1002 0.18      
7 A1 428 410 0.02      
8 A2 794 762 0.00      
9 A2 554 532 0.00      
10 B1 1013 972 23.00      
11 B1 820 788 89.92      
12 B1 531 510 20.00      
13 B2 3263 3133 3.63      
14 B2 3160 3034 6.99      
15 B2 1516 1455 0.77      
16 B2 1423 1366 8.35      
17 B2 1216 1167 0.16      
18 B2 935 898 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 14541.7 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 13961.5 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/TZVP
ABC
1.83712 0.34739 0.29215

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

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 1.530
C3 0.000 1.222 -0.196
C4 0.000 -1.222 -0.196
H5 0.000 2.150 0.361
H6 0.000 -2.150 0.361
H7 0.000 1.288 -1.278
H8 0.000 -1.288 -1.278

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08791.37881.37882.15192.15192.14882.1488
H21.08792.11472.11472.44752.44753.08923.0892
C31.37882.11472.44481.08223.41851.08442.7336
C41.37882.11472.44483.41851.08222.73361.0844
H52.15192.44751.08223.41854.30081.85243.8089
H62.15192.44753.41851.08224.30083.80891.8524
H72.14883.08921.08442.73361.85243.80892.5754
H82.14883.08922.73361.08443.80891.85242.5754

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 121.486 C1 C3 H7 121.002
C1 C4 H6 121.486 C1 C4 H8 121.002
H2 C1 C3 117.550 H2 C1 C4 117.550
C3 C1 C4 124.900 H5 C3 H7 117.512
H6 C4 H8 117.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.054      
2 H 0.128      
3 C -0.287      
4 C -0.287      
5 H 0.125      
6 H 0.125      
7 H 0.125      
8 H 0.125      


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 0.058 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.402 0.000 0.000
y 0.000 -17.881 0.000
z 0.000 0.000 -17.569
Traceless
 xyz
x -4.678 0.000 0.000
y 0.000 2.105 0.000
z 0.000 0.000 2.573
Polar
3z2-r25.146
x2-y2-4.521
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.328 0.000 0.000
y 0.000 8.077 0.000
z 0.000 0.000 4.912


<r2> (average value of r2) Å2
<r2> 50.042
(<r2>)1/2 7.074

Conformer 2 (CS)

Jump to S1C1
Energy calculated at HSEh1PBE/TZVP
 hartrees
Energy at 0K-117.159123
Energy at 298.15K-117.163398
HF Energy-117.159123
Nuclear repulsion energy65.111993
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/TZVP
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' 3266 3135 13.26      
2 A' 3263 3133 3.78      
3 A' 3166 3040 2.96      
4 A' 3160 3034 6.99      
5 A' 3159 3033 12.99      
6 A' 1519 1458 3.53      
7 A' 1516 1455 0.77      
8 A' 1423 1366 8.36      
9 A' 1277 1226 1.02      
10 A' 1216 1167 0.16      
11 A' 1044 1002 0.18      
12 A' 936 898 0.13      
13 A' 428 411 0.02      
14 A" 1013 973 23.00      
15 A" 820 788 89.90      
16 A" 794 762 0.00      
17 A" 555 533 0.00      
18 A" 531 510 20.02      

Unscaled Zero Point Vibrational Energy (zpe) 14541.9 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 13961.6 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 HSEh1PBE/TZVP
ABC
1.83673 0.34745 0.29218

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.442 0.000
H2 0.000 1.530 0.000
C3 -1.222 -0.196 0.000
C4 1.222 -0.196 0.000
H5 -2.151 0.361 0.000
H6 2.150 0.361 0.000
H7 -1.287 -1.278 0.000
H8 1.287 -1.278 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08791.37871.37872.15202.15192.14852.1486
H21.08792.11492.11462.44802.44733.08923.0891
C31.37872.11492.44461.08233.41831.08452.7331
C41.37872.11462.44463.41851.08222.73281.0845
H52.15202.44801.08233.41854.30081.85283.8086
H62.15192.44733.41831.08224.30083.80811.8526
H72.14853.08921.08452.73281.85283.80812.5742
H82.14863.08912.73311.08453.80861.85262.5742

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 121.490 C1 C3 H7 120.971
C1 C4 H6 121.485 C1 C4 H8 120.989
H2 C1 C3 117.571 H2 C1 C4 117.541
C3 C1 C4 124.888 H5 C3 H7 117.538
H6 C4 H8 117.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.054      
2 H 0.128      
3 C -0.288      
4 C -0.287      
5 H 0.125      
6 H 0.125      
7 H 0.125      
8 H 0.125      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.058 0.000 0.058
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.882 0.000 0.000
y 0.000 -17.569 0.000
z 0.000 0.000 -22.402
Traceless
 xyz
x 2.103 0.000 0.000
y 0.000 2.574 0.000
z 0.000 0.000 -4.677
Polar
3z2-r2-9.354
x2-y2-0.314
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.076 -0.000 0.000
y -0.000 4.912 0.000
z 0.000 0.000 3.328


<r2> (average value of r2) Å2
<r2> 50.037
(<r2>)1/2 7.074