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All results from a given calculation for CHFClCHClF (ethane, 1,2-dichloro-1,2-difluoro-)

using model chemistry: HF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CI 1AG
1 2 no C1 1A

Conformer 1 (CI)

Jump to S1C2
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-1194.720299
Energy at 298.15K 
HF Energy-1194.720299
Nuclear repulsion energy378.216408
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 HF/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 Ag 3363 3022 0.00      
2 Ag 1569 1409 0.00      
3 Ag 1474 1324 0.00      
4 Ag 1253 1126 0.00      
5 Ag 1199 1078 0.00      
6 Ag 914 821 0.00      
7 Ag 562 505 0.00      
8 Ag 409 368 0.00      
9 Ag 293 263 0.00      
10 Au 3374 3032 16.46      
11 Au 1474 1324 49.97      
12 Au 1379 1239 57.31      
13 Au 1261 1133 294.66      
14 Au 851 764 257.64      
15 Au 437 392 4.32      
16 Au 405 364 37.55      
17 Au 188 169 1.83      
18 Au 84 76 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 10243.1 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 9203.5 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 HF/6-31G*
ABC
0.13807 0.04926 0.03750

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

Point Group is Ci

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 -0.000 -0.760
C2 -0.000 0.000 0.760
H3 1.002 0.000 -1.152
H4 -1.002 -0.000 1.152
F5 -0.658 -1.085 -1.189
F6 0.658 1.085 1.189
Cl7 -0.826 1.444 -1.363
Cl8 0.826 -1.444 1.363

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C11.52061.07562.15871.33962.32591.76952.6973
C21.52062.15871.07562.32591.33962.69731.7695
H31.07562.15873.05321.98362.60282.33912.9052
H42.15871.07563.05322.60281.98362.90522.3391
F51.33962.32591.98362.60283.47802.54102.9736
F62.32591.33962.60281.98363.47802.97362.5410
Cl71.76952.69732.33912.90522.54102.97364.3013
Cl82.69731.76952.90522.33912.97362.54104.3013

picture of ethane, 1,2-dichloro-1,2-difluoro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 111.351 C1 C2 F6 108.657
C1 C2 Cl8 109.906 C2 C1 H3 111.351
C2 C1 F5 108.657 C2 C1 Cl7 109.906
H3 C1 F5 109.948 H3 C1 Cl7 108.107
H4 C2 F6 109.948 H4 C2 Cl8 108.107
F5 C1 Cl7 108.839 F6 C2 Cl8 108.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.137      
2 C 0.137      
3 H 0.241      
4 H 0.241      
5 F -0.349      
6 F -0.349      
7 Cl -0.029      
8 Cl -0.029      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -46.594 -0.624 -4.055
y -0.624 -50.415 -0.425
z -4.055 -0.425 -48.730
Traceless
 xyz
x 2.979 -0.624 -4.055
y -0.624 -2.753 -0.425
z -4.055 -0.425 -0.226
Polar
3z2-r2-0.452
x2-y23.822
xy-0.624
xz-4.055
yz-0.425


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.077 -1.393 0.839
y -1.393 6.971 -1.505
z 0.839 -1.505 5.404


<r2> (average value of r2) Å2
<r2> 253.637
(<r2>)1/2 15.926

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-31G*
 hartrees
Energy at 0K-1194.717080
Energy at 298.15K 
HF Energy-1194.717080
Nuclear repulsion energy383.009851
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 HF/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 3360 3019 14.62      
2 A 3343 3004 9.73      
3 A 1539 1383 35.01      
4 A 1531 1375 10.72      
5 A 1462 1313 40.96      
6 A 1427 1283 24.73      
7 A 1290 1159 146.38      
8 A 1223 1099 139.68      
9 A 1093 982 50.40      
10 A 916 823 121.57      
11 A 863 775 53.71      
12 A 687 617 74.02      
13 A 485 435 2.44      
14 A 424 381 5.35      
15 A 354 318 1.91      
16 A 246 221 2.38      
17 A 190 171 2.54      
18 A 88 79 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 10260.1 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 9218.7 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 HF/6-31G*
ABC
0.10592 0.05495 0.04593

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.645 0.697 -0.038
C2 -0.686 0.237 -0.613
H3 0.940 1.602 -0.542
H4 -0.576 -0.061 -1.641
F5 0.519 0.950 1.268
F6 -1.517 1.294 -0.549
Cl7 1.917 -0.501 -0.297
Cl8 -1.396 -1.108 0.275

Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 Cl7 Cl8
C11.52051.07732.15301.33602.29991.76652.7419
C21.52052.12391.07602.34441.34632.72351.7609
H31.07732.12392.50431.96942.47612.33123.6695
H42.15301.07602.50433.26851.97812.86622.3321
F51.33602.34441.96943.26852.74982.55172.9808
F62.29991.34632.47611.97812.74983.88272.5420
Cl71.76652.72352.33122.86622.55173.88273.4163
Cl82.74191.76093.66952.33212.98082.54203.4163

picture of ethane, 1,2-dichloro-1,2-difluoro- state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 110.870 C1 C2 F6 106.537
C1 C2 Cl8 113.148 C2 C1 H3 108.479
C2 C1 F5 110.144 C2 C1 Cl7 111.683
H3 C1 F5 108.921 H3 C1 Cl7 107.640
H4 C2 F6 108.992 H4 C2 Cl8 108.149
F5 C1 Cl7 109.891 F6 C2 Cl8 109.067
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.139      
2 C 0.143      
3 H 0.236      
4 H 0.230      
5 F -0.340      
6 F -0.359      
7 Cl -0.033      
8 Cl -0.015      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.669 0.741 -2.203 2.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -50.477 2.122 -0.409
y 2.122 -46.865 -1.286
z -0.409 -1.286 -46.207
Traceless
 xyz
x -3.941 2.122 -0.409
y 2.122 1.477 -1.286
z -0.409 -1.286 2.464
Polar
3z2-r24.929
x2-y2-3.612
xy2.122
xz-0.409
yz-1.286


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.224 -0.115 -0.561
y -0.115 6.077 -0.431
z -0.561 -0.431 4.705


<r2> (average value of r2) Å2
<r2> 234.496
(<r2>)1/2 15.313