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

using model chemistry: CCSD(T)/cc-pVTZ

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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-218.043327
Energy at 298.15K-218.051169
HF Energy-217.197218
Nuclear repulsion energy128.170522
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 CCSD(T)/cc-pVTZ
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' 3119 3040        
2 A' 3053 2976        
3 A' 3040 2963        
4 A' 3035 2958        
5 A' 1528 1489        
6 A' 1515 1477        
7 A' 1499 1462        
8 A' 1442 1406        
9 A' 1417 1381        
10 A' 1338 1304        
11 A' 1147 1118        
12 A' 1091 1064        
13 A' 1050 1024        
14 A' 907 884        
15 A' 454 442        
16 A' 266 259        
17 A" 3113 3035        
18 A" 3095 3017        
19 A" 3078 3000        
20 A" 1509 1471        
21 A" 1326 1292        
22 A" 1280 1248        
23 A" 1201 1171        
24 A" 897 875        
25 A" 765 746        
26 A" 228 222        
27 A" 129 126        

Unscaled Zero Point Vibrational Energy (zpe) 21260.8 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 20725.0 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 CCSD(T)/cc-pVTZ
ABC
0.90801 0.12535 0.11739

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-218.043764
Energy at 298.15K 
HF Energy-217.197317
Nuclear repulsion energy130.562479
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 CCSD(T)/cc-pVTZ
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 3126 3048        
2 A 3112 3034        
3 A 3099 3020        
4 A 3080 3002        
5 A 3045 2968        
6 A 3038 2962        
7 A 3037 2961        
8 A 1524 1485        
9 A 1515 1477        
10 A 1503 1465        
11 A 1480 1442        
12 A 1436 1400        
13 A 1415 1380        
14 A 1383 1348        
15 A 1307 1274        
16 A 1284 1252        
17 A 1185 1155        
18 A 1133 1105        
19 A 1105 1077        
20 A 989 964        
21 A 923 900        
22 A 885 863        
23 A 771 751        
24 A 479 467        
25 A 314 306        
26 A 220 214        
27 A 141 137        

Unscaled Zero Point Vibrational Energy (zpe) 21262.7 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 20726.9 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 CCSD(T)/cc-pVTZ
ABC
0.48356 0.17121 0.14433

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.795 0.511 0.302
C2 -0.593 0.659 -0.287
C3 -1.521 -0.485 0.119
F4 1.389 -0.655 -0.174
H5 1.440 1.347 0.024
H6 0.754 0.436 1.392
H7 -0.508 0.712 -1.376
H8 -0.999 1.618 0.050
H9 -2.510 -0.367 -0.327
H10 -1.112 -1.443 -0.205
H11 -1.642 -0.519 1.205

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51492.52761.39161.09201.09382.13292.12313.47712.77602.7955
C21.51491.52782.38042.16842.16401.09331.09492.17492.16612.1712
C32.52761.52782.92983.48302.76512.16632.16811.09111.09081.0933
F41.39162.38042.92982.01202.01142.62803.30413.91262.62193.3324
H51.09202.16843.48302.01201.78112.48032.45364.32013.78723.7914
H61.09382.16402.76512.01141.78113.05392.50393.77573.09192.5862
H72.13291.09332.16632.62802.48033.05391.75972.50522.52533.0760
H82.12311.09492.16813.30412.45362.50391.75972.52403.07362.5134
H93.47712.17491.09113.91264.32013.77572.50522.52401.76831.7674
H102.77602.16611.09082.62193.78723.09192.52533.07361.76831.7665
H112.79552.17121.09333.33243.79142.58623.07602.51341.76741.7665

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 112.345 C1 C2 H7 108.644
C1 C2 H8 107.793 C2 C1 F4 109.894
C2 C1 H5 111.534 C2 C1 H6 111.078
C2 C3 H9 111.203 C2 C3 H10 110.513
C2 C3 H11 110.770 C3 C2 H7 110.384
C3 C2 H8 110.434 F4 C1 H5 107.598
F4 C1 H6 107.444 H5 C1 H6 109.146
H7 C2 H8 107.059 H9 C3 H10 108.276
H9 C3 H11 108.014 H10 C3 H11 107.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability