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

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-217.739632
Energy at 298.15K-217.747522
HF Energy-217.117384
Nuclear repulsion energy132.160760
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 MP4/6-31G*
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' 3160 3017        
2 A' 3153 3010        
3 A' 3067 2929        
4 A' 3059 2921        
5 A' 1554 1484        
6 A' 1537 1467        
7 A' 1461 1395        
8 A' 1410 1346        
9 A' 1234 1178        
10 A' 1183 1129        
11 A' 981 936        
12 A' 843 805        
13 A' 480 459        
14 A' 354 338        
15 A' 272 259        
16 A" 3157 3015        
17 A" 3146 3004        
18 A" 3064 2925        
19 A" 1532 1463        
20 A" 1526 1457        
21 A" 1460 1394        
22 A" 1414 1350        
23 A" 1196 1142        
24 A" 970 926        
25 A" 949 906        
26 A" 405 387        
27 A" 230 220        

Unscaled Zero Point Vibrational Energy (zpe) 21397.3 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 20430.1 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 MP4/6-31G*
ABC
0.28913 0.26853 0.15923

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.287 0.245 0.000
F2 -0.888 1.031 0.000
H3 1.132 0.950 0.000
C4 0.287 -0.581 1.273
C5 0.287 -0.581 -1.273
H6 1.201 -1.186 1.343
H7 1.201 -1.186 -1.343
H8 0.231 0.074 2.151
H9 0.231 0.074 -2.151
H10 -0.582 -1.252 1.281
H11 -0.582 -1.252 -1.281

Atom - Atom Distances (Å)
  C1 F2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C11.41421.10071.51771.51772.16422.16422.15802.15802.15312.1531
F21.41422.02212.36702.36703.32893.32892.60652.60652.63622.6362
H31.10072.02212.16332.16332.52342.52342.49082.49083.07023.0702
C41.51772.36702.16332.54651.09782.83601.09633.48641.09732.7802
C51.51772.36702.16332.54652.83601.09783.48641.09632.78021.0973
H62.16423.32892.52341.09782.83602.68501.78343.83781.78443.1724
H72.16423.32892.52342.83601.09782.68503.83781.78343.17241.7844
H82.15802.60652.49081.09633.48641.78343.83784.30101.78153.7676
H92.15802.60652.49083.48641.09633.83781.78344.30103.76761.7815
H102.15312.63623.07021.09732.78021.78443.17241.78153.76762.5624
H112.15312.63623.07022.78021.09733.17241.78443.76761.78152.5624

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 110.246 C1 C4 H10 109.800
C1 C5 H7 110.646 C1 C5 H9 110.246
C1 C5 H11 109.800 F2 C1 H3 106.368
F2 C1 C4 107.623 F2 C1 C5 107.623
H3 C1 C4 110.401 H3 C1 C5 110.401
C4 C1 C5 114.058 H7 C5 H9 108.735
H7 C5 H11 108.759 H8 C4 H10 108.607
H9 C5 H11 108.607
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability