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

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

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 MP2=FULL/6-311G**
 hartrees
Energy at 0K-217.909804
Energy at 298.15K-217.917700
HF Energy-217.173382
Nuclear repulsion energy128.212925
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=FULL/6-311G**
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' 3180 3016 23.56      
2 A' 3103 2944 35.96      
3 A' 3090 2931 30.66      
4 A' 3082 2923 13.83      
5 A' 1547 1467 2.62      
6 A' 1530 1451 5.95      
7 A' 1514 1436 0.24      
8 A' 1469 1393 17.34      
9 A' 1435 1361 3.33      
10 A' 1354 1284 0.60      
11 A' 1166 1106 1.76      
12 A' 1109 1052 82.38      
13 A' 1073 1018 18.30      
14 A' 921 874 8.31      
15 A' 459 436 6.27      
16 A' 269 255 3.45      
17 A" 3175 3012 73.13      
18 A" 3157 2995 2.98      
19 A" 3140 2979 7.79      
20 A" 1522 1444 7.64      
21 A" 1342 1273 0.00      
22 A" 1299 1232 0.72      
23 A" 1219 1157 1.99      
24 A" 913 866 1.88      
25 A" 785 745 1.17      
26 A" 238 226 0.01      
27 A" 133 126 3.14      

Unscaled Zero Point Vibrational Energy (zpe) 21610.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 20499.9 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=FULL/6-311G**
ABC
0.91043 0.12537 0.11748

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.127 -0.779 0.000
C2 0.000 0.728 0.000
C3 -1.463 1.164 0.000
F4 1.465 -1.148 0.000
H5 -0.342 -1.209 0.891
H6 -0.342 -1.209 -0.891
H7 0.516 1.121 -0.881
H8 0.516 1.121 0.881
H9 -1.549 2.253 0.000
H10 -1.985 0.786 -0.884
H11 -1.985 0.786 0.884

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51262.51061.38811.09461.09462.13002.13003.46382.77342.7734
C21.51261.52652.38042.15972.15971.09401.09402.17292.17372.1737
C32.51061.52653.73072.77182.77182.16692.16691.09201.09401.0940
F41.38812.38043.73072.01542.01542.61222.61224.54374.05284.0528
H51.09462.15972.77182.01541.78173.05032.48273.77283.13592.5850
H61.09462.15972.77182.01541.78172.48273.05033.77282.58503.1359
H72.13001.09402.16692.61223.05032.48271.76262.51412.52313.0795
H82.13001.09402.16692.61222.48273.05031.76262.51413.07952.5231
H93.46382.17291.09204.54373.77283.77282.51412.51411.76691.7669
H102.77342.17371.09404.05283.13592.58502.52313.07951.76691.7687
H112.77342.17371.09404.05282.58503.13593.07952.52311.76691.7687

picture of 1-Fluoropropane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 111.392 C1 C2 H7 108.529
C1 C2 H8 108.529 C2 C1 F4 110.221
C2 C1 H5 110.836 C2 C1 H6 110.836
C2 C3 H9 111.073 C2 C3 H10 111.017
C2 C3 H11 111.017 C3 C2 H7 110.471
C3 C2 H8 110.471 F4 C1 H5 107.952
F4 C1 H6 107.952 H5 C1 H6 108.948
H7 C2 H8 107.327 H9 C3 H10 107.858
H9 C3 H11 107.858 H10 C3 H11 107.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-311G**
 hartrees
Energy at 0K-217.910502
Energy at 298.15K 
HF Energy-217.173749
Nuclear repulsion energy130.730728
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=FULL/6-311G**
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 3190 3026 19.20      
2 A 3174 3011 43.36      
3 A 3160 2998 39.51      
4 A 3141 2980 12.50      
5 A 3096 2936 36.99      
6 A 3089 2930 19.02      
7 A 3086 2928 21.01      
8 A 1541 1462 1.24      
9 A 1530 1452 8.47      
10 A 1517 1439 8.16      
11 A 1494 1417 2.98      
12 A 1461 1386 12.65      
13 A 1436 1362 4.35      
14 A 1398 1326 0.38      
15 A 1325 1257 1.37      
16 A 1306 1239 1.37      
17 A 1202 1140 1.95      
18 A 1150 1090 13.40      
19 A 1126 1068 43.05      
20 A 1005 954 38.68      
21 A 938 889 2.73      
22 A 904 858 4.35      
23 A 786 746 0.47      
24 A 489 464 4.18      
25 A 325 308 1.02      
26 A 234 222 1.99      
27 A 149 141 2.38      

Unscaled Zero Point Vibrational Energy (zpe) 21624.2 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 20512.7 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=FULL/6-311G**
ABC
0.48119 0.17296 0.14512

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.797 0.514 0.296
C2 -0.593 0.662 -0.283
C3 -1.514 -0.486 0.119
F4 1.378 -0.660 -0.171
H5 1.444 1.346 0.003
H6 0.760 0.453 1.389
H7 -0.510 0.718 -1.373
H8 -1.001 1.620 0.061
H9 -2.505 -0.373 -0.326
H10 -1.095 -1.439 -0.211
H11 -1.631 -0.526 1.206

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51272.52381.39111.09341.09472.12972.12363.47492.76612.7935
C21.51271.52562.37562.16702.16071.09461.09612.17462.16152.1692
C32.52381.52562.91083.48042.76832.16352.16801.09251.09161.0943
F41.39112.37562.91082.01422.01332.62763.30293.89612.59273.3118
H51.09342.16703.48042.01421.78442.47082.46084.31873.77413.7951
H61.09472.16072.76832.01331.78443.05122.49563.77923.09502.5902
H72.12971.09462.16352.62762.47083.05121.76362.50282.51853.0745
H82.12361.09612.16803.30292.46082.49561.76362.52603.07212.5122
H93.47492.17461.09253.89614.31873.77922.50282.52601.77131.7702
H102.76612.16151.09162.59273.77413.09502.51853.07211.77131.7689
H112.79352.16921.09433.31183.79512.59023.07452.51221.77021.7689

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 112.330 C1 C2 H7 108.467
C1 C2 H8 107.916 C2 C1 F4 109.716
C2 C1 H5 111.497 C2 C1 H6 110.909
C2 C3 H9 111.243 C2 C3 H10 110.256
C2 C3 H11 110.707 C3 C2 H7 110.231
C3 C2 H8 110.503 F4 C1 H5 107.730
F4 C1 H6 107.577 H5 C1 H6 109.280
H7 C2 H8 107.223 H9 C3 H10 108.389
H9 C3 H11 108.098 H10 C3 H11 108.044
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability