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

using model chemistry: G4

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 G4
 hartrees
Energy at 0K-638.445139
Energy at 298.15K-638.439501
HF Energy-638.663874
Nuclear repulsion energy156.643170
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 B3LYP/6-31G(2df,p)
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' 3095 2987 14.86      
2 A' 3043 2936 21.00      
3 A' 1520 1467 1.20      
4 A' 1490 1438 4.03      
5 A' 1424 1374 5.67      
6 A' 1273 1228 12.95      
7 A' 1082 1045 106.88      
8 A' 1064 1027 3.42      
9 A' 766 740 44.91      
10 A' 380 366 1.91      
11 A' 239 231 9.85      
12 A" 3161 3050 8.26      
13 A" 3093 2984 21.33      
14 A" 1296 1251 0.01      
15 A" 1220 1177 1.45      
16 A" 1055 1018 1.80      
17 A" 791 763 0.61      
18 A" 126 121 8.30      

Unscaled Zero Point Vibrational Energy (zpe) 13057.6 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12600.5 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 B3LYP/6-31G(2df,p)
ABC
1.00235 0.07918 0.07549

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.615 0.000
C2 1.006 -0.526 0.000
Cl3 -1.674 -0.053 0.000
F4 2.271 0.022 0.000
H5 0.107 1.234 0.891
H6 0.107 1.234 -0.891
H7 0.883 -1.150 0.892
H8 0.883 -1.150 -0.892

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.52071.80212.34681.09021.09022.16592.1659
C21.52072.72071.37852.16752.16751.09551.0955
Cl31.80212.72073.94512.37142.37142.92172.9217
F42.34681.37853.94512.63492.63492.02342.0234
H51.09022.16752.37142.63491.78172.50763.0765
H61.09022.16752.37142.63491.78173.07652.5076
H72.16591.09552.92172.02342.50763.07651.7832
H82.16591.09552.92172.02343.07652.50761.7832

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 108.052 C1 C2 H7 110.517
C1 C2 H8 110.517 C2 C1 Cl3 110.045
C2 C1 H5 110.876 C2 C1 H6 110.876
Cl3 C1 H5 107.713 Cl3 C1 H6 107.713
F4 C2 H7 109.397 F4 C2 H8 109.397
H5 C1 H6 109.511 H7 C2 H8 108.941
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.198      
2 C -0.044      
3 Cl -0.173      
4 F -0.153      
5 H 0.161      
6 H 0.161      
7 H 0.123      
8 H 0.123      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.366 0.135 0.000 0.390
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 134.222
(<r2>)1/2 11.585

Conformer 2 (C1)

Jump to S1C1
Energy calculated at G4
 hartrees
Energy at 0K-638.444293
Energy at 298.15K-638.449476
HF Energy-638.663639
Nuclear repulsion energy160.816193
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 B3LYP/6-31G(2df,p)
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 3041 5.77      
2 A 3089 2981 22.53      
3 A 3073 2965 14.43      
4 A 3012 2906 32.14      
5 A 1502 1449 3.10      
6 A 1462 1411 7.43      
7 A 1430 1380 13.93      
8 A 1327 1281 31.73      
9 A 1271 1227 0.88      
10 A 1218 1175 5.41      
11 A 1119 1080 63.71      
12 A 1063 1026 12.81      
13 A 966 932 5.06      
14 A 858 828 6.77      
15 A 673 649 30.49      
16 A 464 447 11.61      
17 A 280 270 0.88      
18 A 127 122 1.65      

Unscaled Zero Point Vibrational Energy (zpe) 13041.9 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12585.4 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 B3LYP/6-31G(2df,p)
ABC
0.44945 0.10939 0.09535

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.079 0.855 -0.290
C2 1.215 0.407 0.355
Cl3 -1.434 -0.283 0.065
F4 1.650 -0.770 -0.202
H5 -0.373 1.835 0.089
H6 0.023 0.896 -1.375
H7 1.976 1.182 0.185
H8 1.085 0.265 1.434

Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6 H7 H8
C11.51341.80442.37381.09141.09072.13492.1618
C21.51342.75261.37232.15202.15691.09961.0959
Cl31.80442.75263.13322.36972.36323.71372.9192
F42.37381.37233.13323.31062.60712.01622.0162
H51.09142.15202.36973.31061.78362.44002.5296
H61.09072.15692.36322.60711.78362.51663.0684
H72.13491.09963.71372.01622.44002.51661.7867
H82.16181.09592.91922.01622.52963.06841.7867

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 110.623 C1 C2 H7 108.409
C1 C2 H8 110.617 C2 C1 Cl3 111.971
C2 C1 H5 110.437 C2 C1 H6 110.342
Cl3 C1 H5 107.452 Cl3 C1 H6 107.011
F4 C2 H7 109.056 F4 C2 H8 109.147
H5 C1 H6 109.514 H7 C2 H8 108.953
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.197      
2 C -0.037      
3 Cl -0.169      
4 F -0.146      
5 H 0.151      
6 H 0.162      
7 H 0.112      
8 H 0.124      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.003 2.470 0.213 2.675
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 115.910
(<r2>)1/2 10.766