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

using model chemistry: QCISD(T)/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 QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-217.864705
Energy at 298.15K-217.872490
HF Energy-217.140401
Nuclear repulsion energy126.663820
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)/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' 3105 3036        
2 A' 3038 2970        
3 A' 3034 2966        
4 A' 3016 2949        
5 A' 1496 1463        
6 A' 1489 1455        
7 A' 1474 1441        
8 A' 1410 1379        
9 A' 1395 1364        
10 A' 1312 1283        
11 A' 1132 1107        
12 A' 1057 1034        
13 A' 1018 996        
14 A' 892 872        
15 A' 442 432        
16 A' 264 258        
17 A" 3104 3035        
18 A" 3087 3019        
19 A" 3071 3003        
20 A" 1482 1449        
21 A" 1299 1270        
22 A" 1251 1224        
23 A" 1176 1149        
24 A" 881 861        
25 A" 753 736        
26 A" 226 221        
27 A" 125 123        

Unscaled Zero Point Vibrational Energy (zpe) 21013.9 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 20547.4 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 QCISD(T)/aug-cc-pVDZ
ABC
0.88723 0.12261 0.11485

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at QCISD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-217.865181
Energy at 298.15K 
HF Energy-217.140499
Nuclear repulsion energy129.046223
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)/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 3113 3044        
2 A 3101 3033        
3 A 3095 3026        
4 A 3067 2999        
5 A 3038 2971        
6 A 3020 2953        
7 A 3017 2950        
8 A 1495 1461        
9 A 1487 1454        
10 A 1476 1443        
11 A 1456 1424        
12 A 1404 1373        
13 A 1396 1365        
14 A 1358 1328        
15 A 1284 1256        
16 A 1253 1225        
17 A 1164 1138        
18 A 1112 1087        
19 A 1079 1055        
20 A 958 937        
21 A 906 886        
22 A 875 856        
23 A 757 740        
24 A 470 459        
25 A 312 305        
26 A 219 214        
27 A 141 138        

Unscaled Zero Point Vibrational Energy (zpe) 21026.1 cm-1
Scaled (by 0.9778) Zero Point Vibrational Energy (zpe) 20559.3 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)/aug-cc-pVDZ
ABC
0.47162 0.16772 0.14120

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.796 0.526 0.304
C2 -0.602 0.662 -0.291
C3 -1.534 -0.492 0.121
F4 1.407 -0.664 -0.173
H5 1.454 1.363 0.011
H6 0.765 0.447 1.407
H7 -0.516 0.716 -1.393
H8 -1.013 1.633 0.053
H9 -2.539 -0.367 -0.322
H10 -1.126 -1.461 -0.217
H11 -1.648 -0.532 1.221

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52522.54911.41981.10471.10632.15242.13573.50792.81262.8160
C21.52521.53942.41012.19362.19021.10661.10862.19292.18782.1915
C32.54911.53942.96083.51922.79682.18782.18881.10471.10411.1067
F41.41982.41012.96082.03572.03522.66203.34403.95962.65603.3605
H51.10472.19363.51922.03571.80622.50382.48264.36413.83213.8310
H61.10632.19022.79682.03521.80623.09002.53013.81613.13892.6103
H72.15241.10662.18782.66202.50383.09001.78252.53212.54803.1093
H82.13571.10862.18883.34402.48262.53011.78252.54243.10732.5399
H93.50792.19291.10473.95964.36413.81612.53212.54241.78981.7889
H102.81262.18781.10412.65603.83213.13892.54803.10731.78981.7897
H112.81602.19151.10673.36053.83102.61033.10932.53991.78891.7897

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 112.563 C1 C2 H7 108.695
C1 C2 H8 107.302 C2 C1 F4 109.795
C2 C1 H5 112.048 C2 C1 H6 111.678
C2 C3 H9 110.993 C2 C3 H10 110.631
C2 C3 H11 110.766 C3 C2 H7 110.485
C3 C2 H8 110.438 F4 C1 H5 106.822
F4 C1 H6 106.693 H5 C1 H6 109.549
H7 C2 H8 107.157 H9 C3 H10 108.259
H9 C3 H11 107.981 H10 C3 H11 108.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability