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

using model chemistry: MP2/STO-3G

19 10 17 12 22

States and conformations

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

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-214.506387
Energy at 298.15K-214.514079
HF Energy-214.331062
Nuclear repulsion energy125.411183
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 MP2/STO-3G
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' 3556 3100 2.58      
2 A' 3410 2973 3.79      
3 A' 3375 2943 2.99      
4 A' 3333 2906 12.30      
5 A' 1744 1520 0.59      
6 A' 1727 1506 0.61      
7 A' 1711 1492 0.16      
8 A' 1625 1417 1.76      
9 A' 1602 1397 5.58      
10 A' 1481 1291 17.48      
11 A' 1274 1111 4.46      
12 A' 1226 1069 2.32      
13 A' 1159 1010 0.36      
14 A' 992 865 4.75      
15 A' 460 401 1.48      
16 A' 284 248 0.86      
17 A" 3554 3099 4.38      
18 A" 3523 3072 3.02      
19 A" 3439 2999 12.46      
20 A" 1736 1513 1.81      
21 A" 1454 1268 0.00      
22 A" 1405 1225 1.09      
23 A" 1288 1123 3.02      
24 A" 988 862 1.84      
25 A" 818 714 1.35      
26 A" 233 203 0.00      
27 A" 112 97 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 23753.2 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 20710.4 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 MP2/STO-3G
ABC
0.87625 0.11893 0.11143

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.144 -0.804 0.000
C2 0.000 0.762 0.000
C3 -1.496 1.198 0.000
F4 1.493 -1.195 0.000
H5 -0.370 -1.221 0.900
H6 -0.370 -1.221 -0.900
H7 0.511 1.171 -0.892
H8 0.511 1.171 0.892
H9 -1.578 2.298 0.000
H10 -2.015 0.812 -0.894
H11 -2.015 0.812 0.894

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.57252.58791.40381.11741.11742.19742.19743.54832.84142.8414
C21.57251.55792.46142.20912.20911.10631.10632.20262.20492.2049
C32.58791.55793.82852.81582.81582.19622.19621.10321.10351.1035
F41.40382.46143.82852.06902.06902.71222.71224.65144.13914.1391
H51.11742.20912.81582.06901.79943.11582.54913.82823.17132.6153
H61.11742.20912.81582.06901.79942.54913.11583.82822.61533.1713
H72.19741.10632.19622.71223.11582.54911.78412.53652.55133.1143
H82.19741.10632.19622.71222.54913.11581.78412.53653.11432.5513
H93.54832.20261.10324.65143.82823.82822.53652.53651.78821.7882
H102.84142.20491.10354.13913.17132.61532.55133.11431.78821.7881
H112.84142.20491.10354.13912.61533.17133.11432.55131.78821.7881

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 111.525 C1 C2 H7 108.983
C1 C2 H8 108.983 C2 C1 F4 111.458
C2 C1 H5 109.249 C2 C1 H6 109.249
C2 C3 H9 110.562 C2 C3 H10 110.725
C2 C3 H11 110.725 C3 C2 H7 109.886
C3 C2 H8 109.886 F4 C1 H5 109.770
F4 C1 H6 109.770 H5 C1 H6 107.247
H7 C2 H8 107.481 H9 C3 H10 108.255
H9 C3 H11 108.255 H10 C3 H11 108.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/STO-3G
 hartrees
Energy at 0K-214.506329
Energy at 298.15K 
HF Energy-214.331068
Nuclear repulsion energy127.737830
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 MP2/STO-3G
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 3557 3101 2.55      
2 A 3555 3100 3.69      
3 A 3523 3072 2.48      
4 A 3439 2999 14.09      
5 A 3409 2972 2.29      
6 A 3375 2943 3.02      
7 A 3332 2905 12.81      
8 A 1741 1518 1.05      
9 A 1734 1512 1.49      
10 A 1720 1499 0.98      
11 A 1705 1486 0.12      
12 A 1624 1416 0.34      
13 A 1582 1380 14.68      
14 A 1543 1346 10.53      
15 A 1435 1252 0.96      
16 A 1392 1214 2.39      
17 A 1291 1125 4.52      
18 A 1269 1107 2.22      
19 A 1215 1059 4.80      
20 A 1112 970 2.30      
21 A 1014 884 1.90      
22 A 953 831 1.55      
23 A 851 742 1.84      
24 A 497 433 0.94      
25 A 310 270 0.47      
26 A 210 183 0.33      
27 A 119 104 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 23752.9 cm-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 20710.2 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 MP2/STO-3G
ABC
0.46873 0.16158 0.13653

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.823 0.510 0.298
C2 -0.627 0.674 -0.288
C3 -1.560 -0.504 0.122
F4 1.439 -0.659 -0.175
H5 1.437 1.401 0.015
H6 0.769 0.483 1.413
H7 -0.563 0.733 -1.391
H8 -1.042 1.633 0.075
H9 -2.561 -0.382 -0.325
H10 -1.141 -1.465 -0.221
H11 -1.673 -0.549 1.219

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.57252.59601.40391.11751.11752.19672.18833.55482.83352.8637
C21.57251.55822.46152.20882.20901.10641.10612.20412.20132.2050
C32.59601.55823.01773.55262.83952.19422.19921.10321.10341.1035
F41.40392.46153.01772.06882.06822.72563.38714.01252.70303.4116
H51.11752.20883.55262.06881.80102.53512.49064.39063.86173.8625
H61.11752.20902.83952.06821.80103.11512.52823.85433.17992.6574
H72.19671.10642.19422.72562.53513.11511.78592.52402.55623.1125
H82.18831.10612.19923.38712.49062.52821.78592.55463.11362.5426
H93.55482.20411.10324.01254.39063.85432.52402.55461.78931.7890
H102.83352.20131.10342.70303.86173.17992.55623.11361.78931.7881
H112.86372.20501.10353.41163.86252.65743.11252.54261.78901.7881

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 112.035 C1 C2 H7 108.926
C1 C2 H8 108.304 C2 C1 F4 111.463
C2 C1 H5 109.225 C2 C1 H6 109.242
C2 C3 H9 110.662 C2 C3 H10 110.431
C2 C3 H11 110.718 C3 C2 H7 109.704
C3 C2 H8 110.110 F4 C1 H5 109.745
F4 C1 H6 109.700 H5 C1 H6 107.373
H7 C2 H8 107.647 H9 C3 H10 108.367
H9 C3 H11 108.332 H10 C3 H11 108.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability