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

using model chemistry: TPSSh/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-638.687167
Energy at 298.15K-638.691981
HF Energy-638.687167
Nuclear repulsion energy156.065430
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/cc-pVDZ
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' 3090 3005 16.09      
2 A' 3050 2966 23.56      
3 A' 1503 1462 0.23      
4 A' 1485 1444 3.65      
5 A' 1398 1359 5.00      
6 A' 1253 1219 14.08      
7 A' 1076 1047 11.20      
8 A' 1047 1019 108.93      
9 A' 756 735 48.45      
10 A' 373 363 1.99      
11 A' 228 222 11.77      
12 A" 3162 3075 11.69      
13 A" 3107 3021 21.87      
14 A" 1284 1249 0.00      
15 A" 1196 1163 1.30      
16 A" 1038 1010 2.11      
17 A" 788 767 0.79      
18 A" 124 120 9.18      

Unscaled Zero Point Vibrational Energy (zpe) 12979.7 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 12621.4 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 TPSSh/cc-pVDZ
ABC
0.99283 0.07877 0.07510

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.615 0.000
C2 1.001 -0.527 0.000
Cl3 -1.677 -0.058 0.000
F4 2.280 0.033 0.000
H5 0.104 1.238 0.898
H6 0.104 1.238 -0.898
H7 0.888 -1.152 0.900
H8 0.888 -1.152 -0.900

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51871.80702.35301.09781.09782.17312.1731
C21.51872.71851.39602.17382.17381.10151.1015
Cl31.80702.71853.95772.37872.37872.93032.9303
F42.35301.39603.95772.64432.64432.03722.0372
H51.09782.17382.37872.64431.79632.51523.0919
H61.09782.17382.37872.64431.79633.09192.5152
H72.17311.10152.93032.03722.51523.09191.7999
H82.17311.10152.93032.03723.09192.51521.7999

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 107.588 C1 C2 H7 111.065
C1 C2 H8 111.065 C2 C1 Cl3 109.350
C2 C1 H5 111.348 C2 C1 H6 111.348
Cl3 C1 H5 107.418 Cl3 C1 H6 107.418
F4 C2 H7 108.734 F4 C2 H8 108.734
H5 C1 H6 109.800 H7 C2 H8 109.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.109      
2 C 0.231      
3 Cl -0.149      
4 F -0.253      
5 H 0.093      
6 H 0.093      
7 H 0.047      
8 H 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.248 0.067 0.000 0.257
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 6.180 0.374 0.000
y 0.374 4.359 0.000
z 0.000 0.000 3.886


<r2> (average value of r2) Å2
<r2> 134.905
(<r2>)1/2 11.615

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/cc-pVDZ
 hartrees
Energy at 0K-638.686181
Energy at 298.15K-638.691105
HF Energy-638.686181
Nuclear repulsion energy160.020976
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/cc-pVDZ
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 3150 3063 7.92      
2 A 3090 3005 33.51      
3 A 3079 2994 9.10      
4 A 3021 2938 32.99      
5 A 1482 1441 1.46      
6 A 1452 1412 8.16      
7 A 1412 1373 15.83      
8 A 1313 1277 32.69      
9 A 1254 1219 1.17      
10 A 1202 1169 3.99      
11 A 1104 1074 61.50      
12 A 1047 1018 25.34      
13 A 961 935 7.53      
14 A 848 824 9.34      
15 A 668 650 33.43      
16 A 452 440 12.42      
17 A 277 269 0.97      
18 A 122 119 1.83      

Unscaled Zero Point Vibrational Energy (zpe) 12967.0 cm-1
Scaled (by 0.9724) Zero Point Vibrational Energy (zpe) 12609.1 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/cc-pVDZ
ABC
0.44836 0.10779 0.09427

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.081 0.849 -0.296
C2 1.210 0.414 0.362
Cl3 -1.442 -0.285 0.065
F4 1.673 -0.767 -0.203
H5 -0.383 1.839 0.073
H6 0.026 0.876 -1.389
H7 1.971 1.199 0.197
H8 1.073 0.257 1.444

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51241.80782.38631.09931.09822.13952.1703
C21.51242.75851.38812.15672.16301.10561.1021
Cl31.80782.75853.16342.37332.36983.72412.9194
F42.38631.38813.16343.33072.61122.02772.0291
H51.09932.15672.37333.33071.79772.44312.5503
H61.09822.16302.36982.61121.79772.53073.0829
H72.13951.10563.72412.02772.44312.53071.8017
H82.17031.10212.91942.02912.55033.08291.8017

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 110.642 C1 C2 H7 108.618
C1 C2 H8 111.249 C2 C1 Cl3 112.058
C2 C1 H5 110.336 C2 C1 H6 110.902
Cl3 C1 H5 106.909 Cl3 C1 H6 106.707
F4 C2 H7 108.277 F4 C2 H8 108.603
H5 C1 H6 109.784 H7 C2 H8 109.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.109      
2 C 0.233      
3 Cl -0.142      
4 F -0.244      
5 H 0.082      
6 H 0.095      
7 H 0.037      
8 H 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.928 2.550 0.270 2.726
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 5.748 0.895 -0.065
y 0.895 4.722 -0.179
z -0.065 -0.179 4.063


<r2> (average value of r2) Å2
<r2> 117.007
(<r2>)1/2 10.817