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

using model chemistry: TPSSh/TZVP

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/TZVP
 hartrees
Energy at 0K-638.754130
Energy at 298.15K-638.758958
HF Energy-638.754130
Nuclear repulsion energy156.139175
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/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' 3101 2989 16.12      
2 A' 3062 2951 19.09      
3 A' 1525 1469 1.24      
4 A' 1506 1452 3.77      
5 A' 1418 1367 3.70      
6 A' 1287 1240 15.05      
7 A' 1069 1030 9.81      
8 A' 1023 986 125.87      
9 A' 753 726 48.24      
10 A' 374 361 2.59      
11 A' 230 222 13.42      
12 A" 3170 3055 9.74      
13 A" 3117 3004 15.58      
14 A" 1302 1255 0.00      
15 A" 1217 1172 1.03      
16 A" 1057 1019 1.70      
17 A" 794 765 0.45      
18 A" 124 119 10.76      

Unscaled Zero Point Vibrational Energy (zpe) 13064.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 12590.1 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/TZVP
ABC
0.99486 0.07877 0.07508

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.624 0.000
C2 0.995 -0.519 0.000
Cl3 -1.676 -0.065 0.000
F4 2.283 0.031 0.000
H5 0.096 1.238 0.892
H6 0.096 1.238 -0.892
H7 0.891 -1.136 0.894
H8 0.891 -1.136 -0.894

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51571.81242.35931.08751.08752.16592.1659
C21.51572.70931.40072.16632.16631.09141.0914
Cl31.81242.70933.96062.37412.37412.92112.9211
F42.35931.40073.96062.65332.65332.02492.0249
H51.08752.16632.37412.65331.78502.50363.0758
H61.08752.16632.37412.65331.78503.07582.5036
H72.16591.09142.92112.02492.50363.07581.7885
H82.16591.09142.92112.02493.07582.50361.7885

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 107.931 C1 C2 H7 111.319
C1 C2 H8 111.319 C2 C1 Cl3 108.661
C2 C1 H5 111.589 C2 C1 H6 111.589
Cl3 C1 H5 107.245 Cl3 C1 H6 107.245
F4 C2 H7 108.045 F4 C2 H8 108.045
H5 C1 H6 110.304 H7 C2 H8 110.045
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.168      
2 C 0.026      
3 Cl -0.151      
4 F -0.243      
5 H 0.154      
6 H 0.154      
7 H 0.114      
8 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.031 0.067 0.000 0.074
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 6.680 0.378 0.000
y 0.378 4.709 0.000
z 0.000 0.000 4.312


<r2> (average value of r2) Å2
<r2> 135.235
(<r2>)1/2 11.629

Conformer 2 (C1)

Jump to S1C1
Energy calculated at TPSSh/TZVP
 hartrees
Energy at 0K-638.753082
Energy at 298.15K-638.758024
HF Energy-638.753082
Nuclear repulsion energy159.830732
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/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 3151 3037 7.04      
2 A 3097 2984 25.81      
3 A 3085 2973 9.43      
4 A 3029 2919 28.83      
5 A 1504 1450 2.95      
6 A 1474 1421 8.26      
7 A 1428 1376 13.65      
8 A 1336 1288 34.42      
9 A 1273 1227 0.92      
10 A 1215 1171 2.61      
11 A 1093 1053 48.50      
12 A 1051 1012 46.95      
13 A 965 930 7.39      
14 A 848 817 13.44      
15 A 664 640 34.59      
16 A 455 438 13.70      
17 A 278 268 1.04      
18 A 127 122 2.33      

Unscaled Zero Point Vibrational Energy (zpe) 13035.9 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 12562.7 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 TPSSh/TZVP
ABC
0.45460 0.10621 0.09338

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.080 0.841 -0.300
C2 1.203 0.413 0.368
Cl3 -1.452 -0.285 0.064
F4 1.698 -0.755 -0.204
H5 -0.376 1.824 0.065
H6 0.030 0.865 -1.382
H7 1.954 1.198 0.223
H8 1.058 0.233 1.435

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.50841.81152.39111.09001.08832.13072.1623
C21.50842.76201.39182.13892.15511.09611.0922
Cl31.81152.76203.19582.36802.36873.71852.9069
F42.39111.39183.19583.32052.60722.01572.0185
H51.09002.13892.36803.32051.78322.41802.5423
H61.08832.15512.36872.60721.78322.52803.0654
H72.13071.09613.71852.01572.41802.52801.7900
H82.16231.09222.90692.01852.54233.06541.7900

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 111.007 C1 C2 H7 108.753
C1 C2 H8 111.502 C2 C1 Cl3 112.276
C2 C1 H5 109.761 C2 C1 H6 111.155
Cl3 C1 H5 106.740 Cl3 C1 H6 106.875
F4 C2 H7 107.634 F4 C2 H8 108.096
H5 C1 H6 109.897 H7 C2 H8 109.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.158      
2 C 0.027      
3 Cl -0.148      
4 F -0.232      
5 H 0.138      
6 H 0.153      
7 H 0.104      
8 H 0.117      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.843 2.796 0.330 2.938
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 6.174 0.849 -0.082
y 0.849 5.139 -0.131
z -0.082 -0.131 4.470


<r2> (average value of r2) Å2
<r2> 118.029
(<r2>)1/2 10.864