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

using model chemistry: TPSSh/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-638.708038
Energy at 298.15K-638.712846
HF Energy-638.708038
Nuclear repulsion energy155.868172
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/aug-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' 3096 2995 16.66      
2 A' 3067 2967 16.81      
3 A' 1501 1452 1.50      
4 A' 1481 1432 4.33      
5 A' 1383 1338 2.40      
6 A' 1250 1209 8.67      
7 A' 1078 1043 11.64      
8 A' 1009 976 126.34      
9 A' 751 726 46.66      
10 A' 373 361 2.33      
11 A' 231 223 12.26      
12 A" 3171 3067 9.01      
13 A" 3128 3026 11.99      
14 A" 1281 1239 0.00      
15 A" 1192 1153 1.06      
16 A" 1040 1006 1.07      
17 A" 782 757 0.62      
18 A" 120 116 9.94      

Unscaled Zero Point Vibrational Energy (zpe) 12967.1 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 12543.0 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/aug-cc-pVDZ
ABC
0.98432 0.07874 0.07503

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.627 0.000
C2 0.988 -0.525 0.000
Cl3 -1.675 -0.061 0.000
F4 2.287 0.024 0.000
H5 0.098 1.243 0.899
H6 0.098 1.243 -0.899
H7 0.887 -1.143 0.901
H8 0.887 -1.143 -0.901

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51811.81112.36491.09431.09432.17552.1755
C21.51812.70361.40972.17432.17431.09731.0973
Cl31.81112.70363.96272.37752.37752.92342.9234
F42.36491.40973.96272.66182.66182.03332.0333
H51.09432.17432.37752.66181.79872.51333.0915
H61.09432.17432.37752.66181.79873.09152.5133
H72.17551.09732.92342.03332.51333.09151.8015
H82.17551.09732.92342.03333.09152.51331.8015

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 107.689 C1 C2 H7 111.560
C1 C2 H8 111.560 C2 C1 Cl3 108.282
C2 C1 H5 111.648 C2 C1 H6 111.648
Cl3 C1 H5 107.246 Cl3 C1 H6 107.246
F4 C2 H7 107.745 F4 C2 H8 107.745
H5 C1 H6 110.545 H7 C2 H8 110.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.002      
2 C 1.012      
3 Cl -0.105      
4 F -0.442      
5 H -0.041      
6 H -0.041      
7 H -0.191      
8 H -0.191      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.037 0.079 0.000 0.087
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 7.770 0.267 0.000
y 0.267 5.810 0.000
z 0.000 0.000 5.347


<r2> (average value of r2) Å2
<r2> 135.441
(<r2>)1/2 11.638

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/aug-cc-pVDZ
 hartrees
Energy at 0K-638.706978
Energy at 298.15K-638.711889
HF Energy-638.706978
Nuclear repulsion energy159.596084
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/aug-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 3154 3051 6.14      
2 A 3110 3009 18.79      
3 A 3082 2981 15.59      
4 A 3039 2940 27.92      
5 A 1479 1430 2.64      
6 A 1448 1401 8.51      
7 A 1394 1349 8.18      
8 A 1305 1263 29.62      
9 A 1250 1209 0.54      
10 A 1196 1157 3.36      
11 A 1089 1054 43.60      
12 A 1033 1000 43.65      
13 A 960 928 10.35      
14 A 838 811 13.25      
15 A 665 643 32.13      
16 A 449 434 13.09      
17 A 276 267 1.07      
18 A 120 116 2.07      

Unscaled Zero Point Vibrational Energy (zpe) 12943.5 cm-1
Scaled (by 0.9673) Zero Point Vibrational Energy (zpe) 12520.2 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/aug-cc-pVDZ
ABC
0.45014 0.10646 0.09353

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.083 0.843 -0.304
C2 1.200 0.419 0.372
Cl3 -1.449 -0.286 0.065
F4 1.695 -0.758 -0.206
H5 -0.385 1.832 0.059
H6 0.029 0.858 -1.393
H7 1.964 1.200 0.226
H8 1.055 0.229 1.444

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51101.81032.39461.09641.09492.14372.1738
C21.51102.75871.40192.14682.16331.10141.0977
Cl31.81032.75873.19072.37042.37063.72542.9043
F42.39461.40193.19073.33302.60722.02272.0256
H51.09642.14682.37043.33301.79712.43822.5617
H61.09492.16332.37062.60721.79712.54523.0812
H72.14371.10143.72542.02272.43822.54521.8032
H82.17381.09772.90432.02562.56173.08121.8032

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 110.532 C1 C2 H7 109.284
C1 C2 H8 111.899 C2 C1 Cl3 112.010
C2 C1 H5 109.820 C2 C1 H6 111.230
Cl3 C1 H5 106.684 Cl3 C1 H6 106.771
F4 C2 H7 107.200 F4 C2 H8 107.647
H5 C1 H6 110.191 H7 C2 H8 110.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.011      
2 C 0.965      
3 Cl -0.103      
4 F -0.431      
5 H -0.017      
6 H -0.031      
7 H -0.198      
8 H -0.174      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.840 2.708 0.314 2.852
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 7.255 0.639 -0.026
y 0.639 6.167 -0.076
z -0.026 -0.076 5.556


<r2> (average value of r2) Å2
<r2> 118.115
(<r2>)1/2 10.868