return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS trans 1A'
1 2 yes C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-217.919632
Energy at 298.15K-217.927469
HF Energy-217.196019
Nuclear repulsion energy127.817599
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)/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3129 3011        
2 A' 3064 2949        
3 A' 3056 2942        
4 A' 3043 2929        
5 A' 1540 1483        
6 A' 1522 1465        
7 A' 1507 1450        
8 A' 1463 1408        
9 A' 1437 1383        
10 A' 1355 1304        
11 A' 1153 1110        
12 A' 1078 1037        
13 A' 1042 1003        
14 A' 910 876        
15 A' 452 435        
16 A' 270 260        
17 A" 3128 3011        
18 A" 3109 2992        
19 A" 3094 2978        
20 A" 1514 1458        
21 A" 1328 1279        
22 A" 1289 1240        
23 A" 1215 1170        
24 A" 909 875        
25 A" 776 747        
26 A" 227 218        
27 A" 122 117        

Unscaled Zero Point Vibrational Energy (zpe) 21365.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 20564.7 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 CCSD(T)/TZVP
ABC
0.90664 0.12446 0.11664

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-217.920049
Energy at 298.15K 
HF Energy-217.196090
Nuclear repulsion energy130.180218
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)/TZVP
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3138 3021        
2 A 3123 3005        
3 A 3115 2998        
4 A 3092 2976        
5 A 3059 2944        
6 A 3047 2933        
7 A 3046 2932        
8 A 1534 1476        
9 A 1521 1464        
10 A 1508 1452        
11 A 1487 1432        
12 A 1456 1401        
13 A 1436 1382        
14 A 1399 1347        
15 A 1312 1263        
16 A 1294 1245        
17 A 1197 1152        
18 A 1138 1095        
19 A 1099 1057        
20 A 986 949        
21 A 931 896        
22 A 883 850        
23 A 776 746        
24 A 484 466        
25 A 319 307        
26 A 225 217        
27 A 140 135        

Unscaled Zero Point Vibrational Energy (zpe) 21370.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 20569.1 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 CCSD(T)/TZVP
ABC
0.48122 0.17013 0.14316

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.797 0.517 0.296
C2 -0.597 0.659 -0.284
C3 -1.526 -0.488 0.118
F4 1.395 -0.659 -0.170
H5 1.442 1.349 0.000
H6 0.766 0.453 1.389
H7 -0.518 0.719 -1.375
H8 -1.000 1.617 0.066
H9 -2.526 -0.345 -0.301
H10 -1.138 -1.443 -0.240
H11 -1.620 -0.545 1.208

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51652.53711.39961.09361.09512.13562.11883.48372.80592.7930
C21.51651.52952.39132.17112.16811.09501.09672.17392.17082.1731
C32.53711.52952.94063.49222.78482.16862.16971.09301.09221.0949
F41.39962.39132.94062.01582.01612.64743.31223.93542.65253.3173
H51.09362.17113.49222.01581.78552.47502.45704.32413.80893.7976
H61.09512.16812.78482.01611.78553.05902.49423.78523.14292.5933
H72.13561.09502.16862.64742.47503.05901.76502.51322.51923.0795
H82.11881.09672.16973.31222.45702.49421.76502.51193.07832.5221
H93.48372.17391.09303.93544.32413.78522.51322.51191.77081.7707
H102.80592.17081.09222.65253.80893.14292.51923.07831.77081.7710
H112.79302.17311.09493.31733.79762.59333.07952.52211.77071.7710

picture of 1-Fluoropropane state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 112.800 C1 C2 H7 108.648
C1 C2 H8 107.257 C2 C1 F4 110.112
C2 C1 H5 111.544 C2 C1 H6 111.209
C2 C3 H9 110.881 C2 C3 H10 110.680
C2 C3 H11 110.705 C3 C2 H7 110.336
C3 C2 H8 110.324 F4 C1 H5 107.266
F4 C1 H6 107.203 H5 C1 H6 109.334
H7 C2 H8 107.276 H9 C3 H10 108.263
H9 C3 H11 108.060 H10 C3 H11 108.148
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability