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

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

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)/6-31+G**
 hartrees
Energy at 0K-217.808556
Energy at 298.15K-217.816387
HF Energy-217.131129
Nuclear repulsion energy127.471852
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)/6-31+G**
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' 3172 3044        
2 A' 3101 2975        
3 A' 3096 2971        
4 A' 3080 2955        
5 A' 1558 1495        
6 A' 1544 1482        
7 A' 1531 1470        
8 A' 1456 1397        
9 A' 1454 1395        
10 A' 1356 1301        
11 A' 1159 1112        
12 A' 1077 1034        
13 A' 1039 997        
14 A' 916 879        
15 A' 450 431        
16 A' 269 258        
17 A" 3170 3042        
18 A" 3154 3027        
19 A" 3136 3010        
20 A" 1538 1476        
21 A" 1333 1279        
22 A" 1285 1233        
23 A" 1210 1161        
24 A" 908 871        
25 A" 773 741        
26 A" 228 219        
27 A" 126 121        

Unscaled Zero Point Vibrational Energy (zpe) 21558.2 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20687.3 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 CCSD(T)/6-31+G**
ABC
0.90332 0.12378 0.11597

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at CCSD(T)/6-31+G**
 hartrees
Energy at 0K-217.809088
Energy at 298.15K 
HF Energy-217.131239
Nuclear repulsion energy129.872713
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)/6-31+G**
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 3182 3053        
2 A 3166 3039        
3 A 3159 3032        
4 A 3131 3004        
5 A 3101 2975        
6 A 3090 2965        
7 A 3078 2954        
8 A 1557 1494        
9 A 1544 1481        
10 A 1533 1471        
11 A 1513 1452        
12 A 1458 1399        
13 A 1442 1384        
14 A 1408 1351        
15 A 1320 1267        
16 A 1284 1232        
17 A 1196 1147        
18 A 1143 1097        
19 A 1101 1056        
20 A 984 945        
21 A 934 897        
22 A 891 855        
23 A 782 751        
24 A 483 464        
25 A 314 301        
26 A 228 219        
27 A 150 144        

Unscaled Zero Point Vibrational Energy (zpe) 21584.8 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 20712.8 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)/6-31+G**
ABC
0.47796 0.16949 0.14266

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.792 0.526 0.302
C2 -0.598 0.656 -0.289
C3 -1.527 -0.489 0.121
F4 1.400 -0.661 -0.171
H5 1.443 1.352 0.007
H6 0.765 0.450 1.392
H7 -0.510 0.705 -1.379
H8 -1.008 1.617 0.044
H9 -2.519 -0.360 -0.318
H10 -1.128 -1.448 -0.212
H11 -1.641 -0.526 1.208

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51632.53841.41571.09211.09342.13342.12063.48342.80172.8012
C21.51631.53042.39672.17722.17431.09431.09662.17322.17122.1738
C32.53841.53042.94733.49662.78442.17022.17031.09221.09121.0939
F41.41572.39672.94732.02162.02082.64093.32243.93402.64823.3419
H51.09212.17723.49662.02161.78682.48052.46604.32863.80783.8052
H61.09342.17432.78442.02081.78683.06082.51453.79013.12432.6025
H72.13341.09432.17022.64092.48053.06081.76192.50962.52563.0800
H82.12061.09662.17033.32242.46602.51451.76192.51433.07822.5194
H93.48342.17321.09223.93404.32863.79012.50962.51431.76961.7686
H102.80172.17121.09122.64823.80783.12432.52563.07821.76961.7697
H112.80122.17381.09393.34193.80522.60253.08002.51941.76861.7697

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 112.847 C1 C2 H7 108.525
C1 C2 H8 107.415 C2 C1 F4 109.607
C2 C1 H5 112.138 C2 C1 H6 111.821
C2 C3 H9 110.818 C2 C3 H10 110.711
C2 C3 H11 110.756 C3 C2 H7 110.445
C3 C2 H8 110.326 F4 C1 H5 106.725
F4 C1 H6 106.590 H5 C1 H6 109.682
H7 C2 H8 107.067 H9 C3 H10 108.290
H9 C3 H11 107.998 H10 C3 H11 108.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability