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All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: MP4=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS trans 1A'
1 2 yes C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-217.876044
Energy at 298.15K-217.883818
HF Energy-217.140509
Nuclear repulsion energy126.718627
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 MP4=FULL/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' 3121 3044        
2 A' 3049 2973        
3 A' 3044 2969        
4 A' 3027 2952        
5 A' 1498 1461        
6 A' 1491 1454        
7 A' 1477 1440        
8 A' 1408 1373        
9 A' 1396 1361        
10 A' 1312 1279        
11 A' 1133 1105        
12 A' 1056 1030        
13 A' 1007 982        
14 A' 892 870        
15 A' 441 430        
16 A' 262 255        
17 A" 3119 3042        
18 A" 3103 3026        
19 A" 3087 3010        
20 A" 1485 1449        
21 A" 1300 1267        
22 A" 1250 1219        
23 A" 1174 1145        
24 A" 881 859        
25 A" 754 735        
26 A" 223 218        
27 A" 125 122        

Unscaled Zero Point Vibrational Energy (zpe) 21056.2 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 20534.0 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 MP4=FULL/aug-cc-pVDZ
ABC
0.88850 0.12272 0.11496

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.118 -0.779 0.000
C2 0.000 0.739 0.000
C3 -1.478 1.171 0.000
F4 1.486 -1.162 0.000
H5 -0.339 -1.225 0.902
H6 -0.339 -1.225 -0.902
H7 0.518 1.136 -0.891
H8 0.518 1.136 0.891
H9 -1.565 2.270 0.000
H10 -2.005 0.791 -0.894
H11 -2.005 0.791 0.894

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52272.52011.42101.10471.10472.14992.14993.48342.78762.7876
C21.52271.53992.41292.18762.18761.10451.10452.19002.19572.1957
C32.52011.53993.77232.80262.80262.18622.18621.10271.10491.1049
F41.42102.41293.77232.03662.03662.64782.64784.59284.09904.0990
H51.10472.18762.80262.03661.80353.08592.51183.81293.17272.6158
H61.10472.18762.80262.03661.80352.51183.08593.81292.61583.1727
H72.14991.10452.18622.64783.08592.51181.78212.53412.54643.1096
H82.14991.10452.18622.64782.51183.08591.78212.53413.10962.5464
H93.48342.19001.10274.59283.81293.81292.53412.53411.78341.7834
H102.78762.19571.10494.09903.17272.61582.54643.10961.78341.7874
H112.78762.19571.10494.09902.61583.17273.10962.54641.78341.7874

picture of 1-Fluoropropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 110.745 C1 C2 H7 108.789
C1 C2 H8 108.789 C2 C1 F4 110.054
C2 C1 H5 111.749 C2 C1 H6 111.749
C2 C3 H9 110.853 C2 C3 H10 111.167
C2 C3 H11 111.167 C3 C2 H7 110.442
C3 C2 H8 110.442 F4 C1 H5 106.810
F4 C1 H6 106.810 H5 C1 H6 109.432
H7 C2 H8 107.552 H9 C3 H10 107.770
H9 C3 H11 107.770 H10 C3 H11 107.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP4=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-217.876547
Energy at 298.15K 
HF Energy-217.140612
Nuclear repulsion energy129.128503
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 MP4=FULL/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 3129 3051        
2 A 3116 3039        
3 A 3110 3033        
4 A 3081 3005        
5 A 3049 2973        
6 A 3031 2956        
7 A 3029 2954        
8 A 1496 1459        
9 A 1491 1454        
10 A 1479 1443        
11 A 1459 1423        
12 A 1404 1369        
13 A 1397 1362        
14 A 1359 1325        
15 A 1286 1254        
16 A 1252 1221        
17 A 1163 1135        
18 A 1113 1085        
19 A 1075 1048        
20 A 952 929        
21 A 907 884        
22 A 876 855        
23 A 757 738        
24 A 469 458        
25 A 312 304        
26 A 220 215        
27 A 141 138        

Unscaled Zero Point Vibrational Energy (zpe) 21076.1 cm-1
Scaled (by 0.9752) Zero Point Vibrational Energy (zpe) 20553.4 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 MP4=FULL/aug-cc-pVDZ
ABC
0.47141 0.16817 0.14146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.793 0.528 0.303
C2 -0.603 0.661 -0.291
C3 -1.531 -0.493 0.121
F4 1.407 -0.664 -0.173
H5 1.451 1.364 0.009
H6 0.763 0.450 1.405
H7 -0.516 0.715 -1.392
H8 -1.015 1.630 0.052
H9 -2.535 -0.371 -0.319
H10 -1.121 -1.460 -0.217
H11 -1.642 -0.533 1.220

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52292.54471.42271.10351.10512.14952.13233.50282.80852.8102
C21.52291.53732.41002.19182.18791.10521.10732.19042.18472.1885
C32.54471.53732.95683.51472.79252.18532.18641.10321.10261.1052
F41.42272.41002.95682.03602.03562.66143.34333.95512.65073.3544
H51.10352.19183.51472.03601.80502.50092.48124.35953.82643.8255
H61.10512.18792.79252.03561.80503.08662.52723.81053.13482.6048
H72.14951.10522.18532.66142.50093.08661.78042.53042.54433.1055
H82.13231.10732.18643.34332.48122.52721.78042.53993.10352.5375
H93.50282.19041.10323.95514.35953.81052.53042.53991.78731.7863
H102.80852.18471.10262.65073.82643.13482.54433.10351.78731.7873
H112.81022.18851.10523.35443.82552.60483.10552.53751.78631.7873

picture of 1-Fluoropropane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 112.518 C1 C2 H7 108.711
C1 C2 H8 107.268 C2 C1 F4 109.758
C2 C1 H5 112.143 C2 C1 H6 111.733
C2 C3 H9 111.037 C2 C3 H10 110.622
C2 C3 H11 110.765 C3 C2 H7 110.514
C3 C2 H8 110.473 F4 C1 H5 106.722
F4 C1 H6 106.595 H5 C1 H6 109.618
H7 C2 H8 107.157 H9 C3 H10 108.244
H9 C3 H11 107.969 H10 C3 H11 108.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability