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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G**
 hartrees
Energy at 0K-217.905062
Energy at 298.15K-217.912931
HF Energy-217.179401
Nuclear repulsion energy132.320038
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 CCSD(T)/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' 3133 3022        
2 A' 3127 3017        
3 A' 3056 2948        
4 A' 3044 2937        
5 A' 1520 1466        
6 A' 1503 1450        
7 A' 1433 1383        
8 A' 1402 1352        
9 A' 1213 1171        
10 A' 1176 1134        
11 A' 977 943        
12 A' 835 806        
13 A' 477 460        
14 A' 350 338        
15 A' 266 256        
16 A" 3130 3020        
17 A" 3119 3009        
18 A" 3040 2933        
19 A" 1497 1444        
20 A" 1492 1439        
21 A" 1432 1381        
22 A" 1383 1334        
23 A" 1178 1136        
24 A" 948 914        
25 A" 937 904        
26 A" 412 397        
27 A" 210 203        

Unscaled Zero Point Vibrational Energy (zpe) 21144.2 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 20397.8 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 CCSD(T)/6-311G**
ABC
0.28987 0.26873 0.15938

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.281 0.247 0.000
F2 -0.874 1.039 0.000
H3 1.134 0.940 0.000
C4 0.281 -0.585 1.274
C5 0.281 -0.585 -1.274
H6 1.193 -1.193 1.331
H7 1.193 -1.193 -1.331
H8 0.234 0.067 2.153
H9 0.234 0.067 -2.153
H10 -0.590 -1.252 1.282
H11 -0.590 -1.252 -1.282

Atom - Atom Distances (Å)
  C1 F2 H3 C4 C5 H6 H7 H8 H9 H10 H11
C11.40091.09891.52161.52162.16282.16282.16112.16112.15662.1566
F21.40092.01052.36572.36573.32113.32112.60932.60932.64122.6412
H31.09892.01052.16252.16252.51512.51512.49152.49153.06963.0696
C41.52162.36572.16252.54761.09752.82641.09593.48871.09712.7817
C51.52162.36572.16252.54762.82641.09753.48871.09592.78171.0971
H62.16283.32112.51511.09752.82642.66301.78413.82751.78503.1648
H72.16283.32112.51512.82641.09752.66303.82751.78413.16481.7850
H82.16112.60932.49151.09593.48871.78413.82754.30611.78263.7712
H92.16112.60932.49153.48871.09593.82751.78414.30613.77121.7826
H102.15662.64123.06961.09712.78171.78503.16481.78263.77122.5648
H112.15662.64123.06962.78171.09713.16481.78503.77121.78262.5648

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 110.243 C1 C4 H10 109.819
C1 C5 H7 110.288 C1 C5 H9 110.243
C1 C5 H11 109.819 F2 C1 H3 106.448
F2 C1 C4 108.019 F2 C1 C5 108.019
H3 C1 C4 110.184 H3 C1 C5 110.184
C4 C1 C5 113.682 H7 C5 H9 108.854
H7 C5 H11 108.851 H8 C4 H10 108.747
H9 C5 H11 108.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability