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All results from a given calculation for CH3CHFCH3 (2-Fluoropropane)

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-217.905705
Energy at 298.15K-217.913574
HF Energy-217.179348
Nuclear repulsion energy132.265061
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 MP4/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3142 3046        
2 A' 3136 3041        
3 A' 3061 2969        
4 A' 3049 2957        
5 A' 1521 1475        
6 A' 1504 1458        
7 A' 1432 1389        
8 A' 1399 1357        
9 A' 1213 1176        
10 A' 1171 1135        
11 A' 972 943        
12 A' 833 808        
13 A' 476 462        
14 A' 350 340        
15 A' 267 259        
16 A" 3139 3044        
17 A" 3129 3034        
18 A" 3046 2954        
19 A" 1498 1453        
20 A" 1492 1447        
21 A" 1431 1387        
22 A" 1382 1340        
23 A" 1179 1143        
24 A" 947 918        
25 A" 936 908        
26 A" 411 398        
27 A" 212 206        

Unscaled Zero Point Vibrational Energy (zpe) 21163.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 20522.0 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 MP4/6-311G**
ABC
0.28932 0.26877 0.15922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.282 0.246 0.000
F2 -0.876 1.040 0.000
H3 1.134 0.939 0.000
C4 0.282 -0.585 1.274
C5 0.282 -0.585 -1.274
H6 1.194 -1.192 1.332
H7 1.194 -1.192 -1.332
H8 0.234 0.067 2.152
H9 0.234 0.067 -2.152
H10 -0.589 -1.252 1.283
H11 -0.589 -1.252 -1.283

Atom - Atom Distances (Å)
  C1 F2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C11.40411.09871.52111.52112.16222.16222.16032.16032.15612.1561
F21.40412.01292.36772.36773.32333.32332.60982.60982.64262.6426
H31.09872.01292.16182.16182.51392.51392.49072.49073.06883.0688
C41.52112.36772.16182.54731.09722.82691.09563.48791.09672.7819
C51.52112.36772.16182.54732.82691.09723.48791.09562.78191.0967
H62.16223.32332.51391.09722.82692.66451.78343.82751.78503.1659
H72.16223.32332.51392.82691.09722.66453.82751.78343.16591.7850
H82.16032.60982.49071.09563.48791.78343.82754.30461.78143.7707
H92.16032.60982.49073.48791.09563.82751.78344.30463.77071.7814
H102.15612.64263.06881.09672.78191.78503.16591.78143.77072.5658
H112.15612.64263.06882.78191.09673.16591.78503.77071.78142.5658

picture of 2-Fluoropropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 H8 110.235 C1 C4 H10 109.838
C1 C5 H7 110.294 C1 C5 H9 110.235
C1 C5 H11 109.838 F2 C1 H3 106.441
F2 C1 C4 108.013 F2 C1 C5 108.013
H3 C1 C4 110.174 H3 C1 C5 110.174
C4 C1 C5 113.721 H7 C5 H9 108.837
H7 C5 H11 108.904 H8 C4 H10 108.695
H9 C5 H11 108.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability