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All results from a given calculation for CH2FCH2Cl (Ethane, 1-chloro-2-fluoro-)

using model chemistry: TPSSh/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-638.657512
Energy at 298.15K-638.662346
HF Energy-638.657512
Nuclear repulsion energy156.288309
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 TPSSh/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' 3110 2982 17.02      
2 A' 3062 2935 25.26      
3 A' 1545 1481 0.27      
4 A' 1517 1454 4.57      
5 A' 1430 1371 4.72      
6 A' 1289 1235 16.61      
7 A' 1073 1028 69.36      
8 A' 1071 1027 41.18      
9 A' 760 729 50.51      
10 A' 375 359 1.88      
11 A' 230 220 12.52      
12 A" 3180 3049 12.03      
13 A" 3117 2989 26.20      
14 A" 1306 1252 0.02      
15 A" 1222 1171 0.99      
16 A" 1069 1025 2.53      
17 A" 793 760 0.75      
18 A" 129 123 9.23      

Unscaled Zero Point Vibrational Energy (zpe) 13138.5 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12595.8 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 TPSSh/6-31G**
ABC
0.99807 0.07888 0.07520

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.612 0.000
C2 1.003 -0.530 0.000
Cl3 -1.677 -0.057 0.000
F4 2.276 0.036 0.000
H5 0.108 1.230 0.892
H6 0.108 1.230 -0.892
H7 0.890 -1.152 0.894
H8 0.890 -1.152 -0.894

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.52061.80532.34841.09021.09022.16832.1683
C21.52062.72151.39312.16712.16711.09441.0944
Cl31.80532.72153.95412.37392.37392.92962.9296
F42.34841.39313.95412.63172.63172.03252.0325
H51.09022.16712.37392.63171.78372.50683.0776
H61.09022.16712.37392.63171.78373.07762.5068
H72.16831.09442.92962.03252.50683.07761.7872
H82.16831.09442.92962.03253.07762.50681.7872

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 107.331 C1 C2 H7 110.983
C1 C2 H8 110.983 C2 C1 Cl3 109.527
C2 C1 H5 111.137 C2 C1 H6 111.137
Cl3 C1 H5 107.562 Cl3 C1 H6 107.562
F4 C2 H7 109.002 F4 C2 H8 109.002
H5 C1 H6 109.784 H7 C2 H8 109.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.366      
2 C 0.113      
3 Cl -0.082      
4 F -0.314      
5 H 0.190      
6 H 0.190      
7 H 0.134      
8 H 0.134      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.417 0.109 0.000 0.431
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.120 0.370 0.000
y 0.370 4.260 0.000
z 0.000 0.000 3.923


<r2> (average value of r2) Å2
<r2> 134.692
(<r2>)1/2 11.606

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/6-31G**
 hartrees
Energy at 0K-638.656651
Energy at 298.15K-638.661594
HF Energy-638.656651
Nuclear repulsion energy160.411888
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 TPSSh/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 3168 3037 9.03      
2 A 3104 2975 37.65      
3 A 3096 2968 8.23      
4 A 3034 2908 35.57      
5 A 1526 1463 1.47      
6 A 1490 1428 8.07      
7 A 1438 1378 16.96      
8 A 1343 1287 34.30      
9 A 1276 1224 0.66      
10 A 1227 1177 3.21      
11 A 1115 1069 61.81      
12 A 1072 1027 20.20      
13 A 969 929 5.66      
14 A 860 824 7.30      
15 A 672 644 33.48      
16 A 456 437 12.99      
17 A 278 266 0.88      
18 A 127 122 1.86      

Unscaled Zero Point Vibrational Energy (zpe) 13124.0 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 12582.0 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 TPSSh/6-31G**
ABC
0.44680 0.10885 0.09489

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.081 0.853 -0.294
C2 1.214 0.415 0.358
Cl3 -1.436 -0.285 0.065
F4 1.658 -0.772 -0.201
H5 -0.380 1.835 0.077
H6 0.025 0.885 -1.379
H7 1.972 1.190 0.181
H8 1.086 0.273 1.436

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51431.80532.38191.09191.09062.13442.1653
C21.51432.75651.38572.15322.15651.09851.0948
Cl31.80532.75653.14362.36852.36413.71562.9237
F42.38191.38573.14363.32122.60782.02412.0248
H51.09192.15322.36853.32121.78502.44132.5368
H61.09062.15652.36412.60781.78502.51383.0694
H72.13441.09853.71562.02412.44132.51381.7890
H82.16531.09482.92372.02482.53683.06941.7890

picture of Ethane, 1-chloro-2-fluoro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 F4 110.364 C1 C2 H7 108.503
C1 C2 H8 111.162 C2 C1 Cl3 111.977
C2 C1 H5 110.367 C2 C1 H6 110.706
Cl3 C1 H5 107.087 Cl3 C1 H6 106.836
F4 C2 H7 108.585 F4 C2 H8 108.871
H5 C1 H6 109.739 H7 C2 H8 109.311
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.360      
2 C 0.113      
3 Cl -0.075      
4 F -0.304      
5 H 0.175      
6 H 0.191      
7 H 0.123      
8 H 0.136      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.060 2.613 0.230 2.829
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.670 0.888 -0.103
y 0.888 4.673 -0.146
z -0.103 -0.146 4.033


<r2> (average value of r2) Å2
<r2> 116.362
(<r2>)1/2 10.787