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

using model chemistry: QCISD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-217.920352
Energy at 298.15K-217.928186
HF Energy-217.195979
Nuclear repulsion energy127.788875
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)/TZVP
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' 3128 3013        
2 A' 3063 2950        
3 A' 3055 2943        
4 A' 3042 2930        
5 A' 1540 1483        
6 A' 1522 1466        
7 A' 1506 1451        
8 A' 1462 1408        
9 A' 1437 1384        
10 A' 1354 1304        
11 A' 1153 1110        
12 A' 1075 1036        
13 A' 1041 1002        
14 A' 909 876        
15 A' 452 435        
16 A' 269 259        
17 A" 3127 3012        
18 A" 3108 2993        
19 A" 3093 2979        
20 A" 1514 1459        
21 A" 1328 1279        
22 A" 1288 1241        
23 A" 1215 1170        
24 A" 909 875        
25 A" 776 747        
26 A" 227 218        
27 A" 122 117        

Unscaled Zero Point Vibrational Energy (zpe) 21355.6 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 20569.7 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)/TZVP
ABC
0.90636 0.12440 0.11658

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

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-217.920776
Energy at 298.15K 
HF Energy-217.196049
Nuclear repulsion energy130.154744
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)/TZVP
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 3137 3022        
2 A 3122 3007        
3 A 3114 2999        
4 A 3090 2977        
5 A 3057 2945        
6 A 3046 2934        
7 A 3045 2933        
8 A 1533 1476        
9 A 1520 1465        
10 A 1508 1453        
11 A 1487 1432        
12 A 1455 1401        
13 A 1435 1382        
14 A 1398 1347        
15 A 1312 1263        
16 A 1293 1245        
17 A 1197 1153        
18 A 1137 1095        
19 A 1097 1057        
20 A 985 948        
21 A 931 896        
22 A 882 850        
23 A 775 747        
24 A 484 466        
25 A 318 307        
26 A 225 217        
27 A 140 135        

Unscaled Zero Point Vibrational Energy (zpe) 21360.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 20574.4 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)/TZVP
ABC
0.48088 0.17011 0.14311

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.797 0.517 0.296
C2 -0.597 0.659 -0.284
C3 -1.526 -0.488 0.118
F4 1.395 -0.659 -0.170
H5 1.442 1.349 -0.000
H6 0.766 0.454 1.389
H7 -0.518 0.719 -1.375
H8 -1.000 1.617 0.067
H9 -2.526 -0.345 -0.300
H10 -1.138 -1.443 -0.241
H11 -1.620 -0.546 1.208

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51672.53741.40041.09371.09522.13592.11893.48402.80652.7929
C21.51671.52972.39192.17152.16841.09511.09682.17412.17102.1733
C32.53741.52972.94083.49262.78522.16882.16991.09311.09231.0950
F41.40042.39192.94082.01642.01672.64823.31293.93592.65263.3169
H51.09372.17153.49262.01641.78592.47522.45754.32463.80943.7979
H61.09522.16842.78522.01671.78593.05942.49423.78543.14382.5932
H72.13591.09512.16882.64822.47523.05941.76522.51372.51923.0797
H82.11891.09682.16993.31292.45752.49421.76522.51193.07852.5225
H93.48402.17411.09313.93594.32463.78542.51372.51191.77101.7709
H102.80652.17101.09232.65263.80943.14382.51923.07851.77101.7712
H112.79292.17331.09503.31693.79792.59323.07972.52251.77091.7712

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 112.800 C1 C2 H7 108.654
C1 C2 H8 107.246 C2 C1 F4 110.099
C2 C1 H5 111.554 C2 C1 H6 111.214
C2 C3 H9 110.879 C2 C3 H10 110.677
C2 C3 H11 110.701 C3 C2 H7 110.338
C3 C2 H8 110.322 F4 C1 H5 107.255
F4 C1 H6 107.191 H5 C1 H6 109.353
H7 C2 H8 107.281 H9 C3 H10 108.272
H9 C3 H11 108.060 H10 C3 H11 108.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability