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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-217.841519
Energy at 298.15K-217.849437
HF Energy-217.179866
Nuclear repulsion energy132.723806
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 MP2/6-311G**
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' 3184 3026 26.19      
2 A' 3180 3022 41.20      
3 A' 3100 2946 30.64      
4 A' 3084 2930 6.97      
5 A' 1531 1455 6.49      
6 A' 1513 1437 5.99      
7 A' 1437 1366 27.17      
8 A' 1412 1341 6.81      
9 A' 1221 1160 11.60      
10 A' 1184 1125 44.69      
11 A' 986 937 36.34      
12 A' 846 804 9.34      
13 A' 482 458 3.37      
14 A' 355 338 0.66      
15 A' 275 261 0.17      
16 A" 3182 3024 14.69      
17 A" 3173 3015 0.00      
18 A" 3081 2928 12.50      
19 A" 1506 1431 0.00      
20 A" 1501 1426 0.00      
21 A" 1436 1364 34.90      
22 A" 1389 1319 1.06      
23 A" 1191 1131 12.11      
24 A" 954 906 0.00      
25 A" 943 896 0.28      
26 A" 417 396 7.16      
27 A" 218 207 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 21390.7 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 20325.4 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 MP2/6-311G**
ABC
0.29093 0.27105 0.16036

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.281 0.246 0.000
F2 -0.873 1.038 0.000
H3 1.131 0.936 0.000
C4 0.281 -0.584 1.268
C5 0.281 -0.584 -1.268
H6 1.191 -1.188 1.327
H7 1.191 -1.188 -1.327
H8 0.231 0.064 2.146
H9 0.231 0.064 -2.146
H10 -0.586 -1.250 1.275
H11 -0.586 -1.250 -1.275

Atom - Atom Distances (Å)
  C1 F2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C11.39931.09561.51541.51542.15502.15502.15382.15382.14822.1482
F21.39932.00642.36012.36013.31263.31262.60192.60192.63522.6352
H31.09562.00642.15472.15472.50532.50532.48502.48503.05883.0588
C41.51542.36012.15472.53591.09372.81511.09233.47491.09342.7677
C51.51542.36012.15472.53592.81511.09373.47491.09232.76771.0934
H62.15503.31262.50531.09372.81512.65351.77763.81401.77883.1510
H72.15503.31262.50532.81511.09372.65353.81401.77763.15101.7788
H82.15382.60192.48501.09233.47491.77763.81404.29121.77603.7542
H92.15382.60192.48503.47491.09233.81401.77764.29123.75421.7760
H102.14822.63523.05881.09342.76771.77883.15101.77603.75422.5493
H112.14822.63523.05882.76771.09343.15101.77883.75421.77602.5493

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 110.320 C1 C4 H10 109.806
C1 C5 H7 110.328 C1 C5 H9 110.320
C1 C5 H11 109.806 F2 C1 H3 106.431
F2 C1 C4 108.069 F2 C1 C5 108.069
H3 C1 C4 110.194 H3 C1 C5 110.194
C4 C1 C5 113.588 H7 C5 H9 108.816
H7 C5 H11 108.841 H8 C4 H10 108.690
H9 C5 H11 108.690
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability