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

using model chemistry: QCISD(T)/6-31G*

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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-217.731594
Energy at 298.15K-217.739461
HF Energy-217.110530
Nuclear repulsion energy127.530212
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 QCISD(T)/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' 3133 3005        
2 A' 3060 2935        
3 A' 3049 2925        
4 A' 3044 2921        
5 A' 1570 1506        
6 A' 1552 1489        
7 A' 1539 1476        
8 A' 1472 1412        
9 A' 1460 1400        
10 A' 1360 1305        
11 A' 1164 1117        
12 A' 1098 1053        
13 A' 1066 1022        
14 A' 920 883        
15 A' 454 436        
16 A' 271 260        
17 A" 3125 2997        
18 A" 3105 2979        
19 A" 3086 2961        
20 A" 1546 1483        
21 A" 1340 1285        
22 A" 1294 1241        
23 A" 1223 1173        
24 A" 913 876        
25 A" 777 746        
26 A" 239 229        
27 A" 137 132        

Unscaled Zero Point Vibrational Energy (zpe) 21498.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 20623.2 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 QCISD(T)/6-31G*
ABC
0.90087 0.12413 0.11629

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-217.732506
Energy at 298.15K 
HF Energy-217.110954
Nuclear repulsion energy130.167202
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 QCISD(T)/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 3149 3021        
2 A 3127 3000        
3 A 3105 2979        
4 A 3089 2964        
5 A 3055 2930        
6 A 3052 2928        
7 A 3044 2920        
8 A 1565 1501        
9 A 1553 1490        
10 A 1540 1477        
11 A 1526 1464        
12 A 1465 1405        
13 A 1452 1393        
14 A 1413 1355        
15 A 1327 1273        
16 A 1290 1238        
17 A 1209 1159        
18 A 1150 1103        
19 A 1117 1071        
20 A 1004 963        
21 A 941 902        
22 A 899 862        
23 A 787 755        
24 A 488 468        
25 A 324 310        
26 A 237 227        
27 A 150 144        

Unscaled Zero Point Vibrational Energy (zpe) 21527.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 20651.6 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 QCISD(T)/6-31G*
ABC
0.47244 0.17302 0.14443

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.801 0.524 0.295
C2 -0.596 0.668 -0.282
C3 -1.512 -0.490 0.121
F4 1.373 -0.670 -0.171
H5 1.457 1.351 -0.012
H6 0.777 0.475 1.393
H7 -0.516 0.725 -1.378
H8 -1.012 1.629 0.060
H9 -2.509 -0.379 -0.323
H10 -1.087 -1.444 -0.215
H11 -1.629 -0.535 1.213

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51792.53141.40421.09911.10012.13782.13583.48652.77462.8051
C21.51791.53062.38342.18032.17481.09991.10152.18172.16912.1794
C32.53141.53062.90523.49592.79112.17112.17781.09761.09621.0994
F41.40422.38342.90522.02942.02832.64033.32103.89652.57953.3081
H51.09912.18033.49592.02941.79052.47942.48584.33853.78483.8185
H61.10012.17482.79112.02831.79053.06792.51203.80483.12152.6155
H72.13781.09992.17112.64032.47943.06791.76922.51122.52623.0883
H82.13581.10152.17783.32102.48582.51201.76922.53363.08552.5281
H93.48652.18171.09763.89654.33853.80482.51122.53361.77981.7773
H102.77462.16911.09622.57953.78483.12152.52623.08551.77981.7768
H112.80512.17941.09943.30813.81852.61553.08832.52811.77731.7768

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 112.274 C1 C2 H7 108.443
C1 C2 H8 108.193 C2 C1 F4 109.238
C2 C1 H5 111.842 C2 C1 H6 111.338
C2 C3 H9 111.152 C2 C3 H10 110.234
C2 C3 H11 110.861 C3 C2 H7 110.179
C3 C2 H8 110.609 F4 C1 H5 107.702
F4 C1 H6 107.555 H5 C1 H6 109.007
H7 C2 H8 106.963 H9 C3 H10 108.445
H9 C3 H11 108.000 H10 C3 H11 108.046
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability