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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-217.682707
Energy at 298.15K-217.690653
HF Energy-217.118006
Nuclear repulsion energy132.588834
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 MP2/6-31G*
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' 3216 3032 23.66      
2 A' 3210 3027 33.97      
3 A' 3116 2938 8.83      
4 A' 3115 2937 32.32      
5 A' 1574 1484 7.41      
6 A' 1556 1467 5.03      
7 A' 1476 1392 18.70      
8 A' 1428 1346 18.34      
9 A' 1247 1176 9.79      
10 A' 1199 1131 41.36      
11 A' 997 940 33.39      
12 A' 856 808 8.63      
13 A' 487 459 3.16      
14 A' 359 339 1.07      
15 A' 280 264 0.14      
16 A" 3214 3031 12.19      
17 A" 3204 3022 0.16      
18 A" 3113 2935 10.10      
19 A" 1550 1462 0.05      
20 A" 1545 1457 0.15      
21 A" 1473 1389 32.44      
22 A" 1429 1348 1.74      
23 A" 1210 1141 11.16      
24 A" 980 925 0.00      
25 A" 960 905 0.72      
26 A" 412 388 6.84      
27 A" 237 223 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 21719.7 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 20481.7 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 MP2/6-31G*
ABC
0.29073 0.27045 0.16023

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.286 0.245 0.000
F2 -0.886 1.029 0.000
H3 1.129 0.946 0.000
C4 0.286 -0.580 1.269
C5 0.286 -0.580 -1.269
H6 1.197 -1.181 1.338
H7 1.197 -1.181 -1.338
H8 0.228 0.072 2.143
H9 0.228 0.072 -2.143
H10 -0.578 -1.249 1.275
H11 -0.578 -1.249 -1.275

Atom - Atom Distances (Å)
  C1 F2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C11.41001.09651.51311.51312.15722.15722.15102.15102.14532.1453
F21.41002.01602.36032.36033.31853.31852.59812.59812.62832.6283
H31.09652.01602.15602.15602.51422.51422.48372.48373.05893.0589
C41.51312.36032.15602.53751.09362.82631.09233.47431.09322.7683
C51.51312.36032.15602.53752.82631.09363.47431.09232.76831.0932
H62.15723.31852.51421.09362.82632.67651.77683.82501.77773.1595
H72.15723.31852.51422.82631.09362.67653.82501.77683.15951.7777
H82.15102.59812.48371.09233.47431.77683.82504.28671.77503.7520
H92.15102.59812.48373.47431.09233.82501.77684.28673.75201.7750
H102.14532.62833.05891.09322.76831.77773.15951.77503.75202.5490
H112.14532.62833.05892.76831.09323.15951.77773.75201.77502.5490

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 110.256 C1 C4 H10 109.751
C1 C5 H7 110.665 C1 C5 H9 110.256
C1 C5 H11 109.751 F2 C1 H3 106.421
F2 C1 C4 107.645 F2 C1 C5 107.645
H3 C1 C4 110.403 H3 C1 C5 110.403
C4 C1 C5 113.969 H7 C5 H9 108.748
H7 C5 H11 108.761 H8 C4 H10 108.614
H9 C5 H11 108.614
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability