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

using model chemistry: B2PLYP/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 B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-117.185217
Energy at 298.15K-117.189521
HF Energy-117.032316
Nuclear repulsion energy65.187703
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 B2PLYP/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 3270 3137 14.28      
2 A1 3172 3043 1.33      
3 A1 3165 3037 13.98      
4 A1 1536 1474 3.01      
5 A1 1287 1235 1.10      
6 A1 1049 1007 0.01      
7 A1 429 412 0.14      
8 A2 805 773 0.00      
9 A2 565 542 0.00      
10 B1 1030 988 20.94      
11 B1 828 795 73.58      
12 B1 540 518 15.35      
13 B2 3267 3134 4.18      
14 B2 3165 3036 7.40      
15 B2 1520 1458 1.08      
16 B2 1433 1375 5.70      
17 B2 1191 1143 0.16      
18 B2 943 905 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 14598.4 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14005.7 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 B2PLYP/cc-pVTZ
ABC
1.83961 0.34801 0.29265

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.443
H2 0.000 0.000 1.527
C3 0.000 1.222 -0.196
C4 0.000 -1.222 -0.196
H5 0.000 2.147 0.358
H6 0.000 -2.147 0.358
H7 0.000 1.283 -1.275
H8 0.000 -1.283 -1.275

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08371.37901.37902.14872.14872.14462.1446
H21.08372.11242.11242.44482.44483.08193.0819
C31.37902.11242.44371.07833.41411.08062.7275
C41.37902.11242.44373.41411.07832.72751.0806
H52.14872.44481.07833.41414.29401.84713.7990
H62.14872.44483.41411.07834.29403.79901.8471
H72.14463.08191.08062.72751.84713.79902.5665
H82.14463.08192.72751.08063.79901.84712.5665

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 121.468 C1 C3 H7 120.883
C1 C4 H6 121.468 C1 C4 H8 120.883
H2 C1 C3 117.625 H2 C1 C4 117.625
C3 C1 C4 124.750 H5 C3 H7 117.649
H6 C4 H8 117.649
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.057      
2 H 0.137      
3 C -0.285      
4 C -0.285      
5 H 0.126      
6 H 0.126      
7 H 0.118      
8 H 0.118      


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 0.056 0.056
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.250 0.000 0.000
y 0.000 -18.024 0.000
z 0.000 0.000 -17.746
Traceless
 xyz
x -4.365 0.000 0.000
y 0.000 1.974 0.000
z 0.000 0.000 2.391
Polar
3z2-r24.781
x2-y2-4.226
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.190 0.000 0.000
y 0.000 8.114 0.000
z 0.000 0.000 5.019


<r2> (average value of r2) Å2
<r2> 49.986
(<r2>)1/2 7.070

Conformer 2 (CS)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-117.185217
Energy at 298.15K-117.189523
HF Energy-117.032314
Nuclear repulsion energy65.191142
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 B2PLYP/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' 3270 3137 14.18      
2 A' 3267 3134 4.22      
3 A' 3171 3043 1.28      
4 A' 3165 3036 13.85      
5 A' 3164 3036 7.59      
6 A' 1536 1474 3.04      
7 A' 1520 1458 1.07      
8 A' 1433 1375 5.72      
9 A' 1288 1235 1.11      
10 A' 1191 1142 0.17      
11 A' 1050 1007 0.01      
12 A' 944 905 0.01      
13 A' 430 412 0.14      
14 A" 1030 988 20.94      
15 A" 828 795 73.55      
16 A" 805 772 0.00      
17 A" 566 543 0.00      
18 A" 540 518 15.41      

Unscaled Zero Point Vibrational Energy (zpe) 14598.6 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 14005.9 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 B2PLYP/cc-pVTZ
ABC
1.83830 0.34818 0.29273

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.444 0.000
H2 0.000 1.527 0.000
C3 -1.222 -0.196 0.000
C4 1.222 -0.196 0.000
H5 -2.147 0.357 0.000
H6 2.147 0.358 0.000
H7 -1.281 -1.275 0.000
H8 1.282 -1.275 0.000

Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C11.08381.37911.37892.14882.14852.14402.1442
H21.08382.11292.11242.44542.44473.08183.0817
C31.37912.11292.44321.07843.41371.08062.7261
C41.37892.11242.44323.41371.07832.72571.0806
H52.14882.44541.07843.41374.29391.84783.7977
H62.14852.44473.41371.07834.29393.79721.8475
H72.14403.08181.08062.72571.84783.79722.5634
H82.14423.08172.72611.08063.79771.84752.5634

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 121.463 C1 C3 H7 120.822
C1 C4 H6 121.463 C1 C4 H8 120.851
H2 C1 C3 117.660 H2 C1 C4 117.634
C3 C1 C4 124.707 H5 C3 H7 117.714
H6 C4 H8 117.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.052      
2 H 0.139      
3 C -0.294      
4 C -0.294      
5 H 0.129      
6 H 0.129      
7 H 0.122      
8 H 0.122      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.067 0.000 0.067
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.093 -0.001 0.000
y -0.001 -17.811 0.000
z 0.000 0.000 -22.279
Traceless
 xyz
x 1.952 -0.001 0.000
y -0.001 2.375 0.000
z 0.000 0.000 -4.327
Polar
3z2-r2-8.654
x2-y2-0.282
xy-0.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 8.112 0.000 0.000
y 0.000 5.019 0.000
z 0.000 0.000 3.190


<r2> (average value of r2) Å2
<r2> 50.008
(<r2>)1/2 7.072