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All results from a given calculation for CH2FCH2CH3 (1-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 no CS trans 1A'
1 2 yes C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-217.834306
Energy at 298.15K-217.842195
HF Energy-217.173312
Nuclear repulsion energy128.092394
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
(Å4/u)		 Dep P Dep U
1 A' 3173 3015 24.03      
2 A' 3097 2942 36.68      
3 A' 3084 2930 30.15      
4 A' 3075 2922 14.16      
5 A' 1547 1470 2.41      
6 A' 1530 1454 5.81      
7 A' 1514 1439 0.21      
8 A' 1467 1394 17.53      
9 A' 1434 1362 2.98      
10 A' 1353 1285 0.68      
11 A' 1163 1105 1.80      
12 A' 1106 1051 83.31      
13 A' 1070 1016 17.63      
14 A' 919 873 8.22      
15 A' 458 435 6.25      
16 A' 268 255 3.46      
17 A" 3169 3011 74.72      
18 A" 3150 2994 2.87      
19 A" 3134 2978 7.44      
20 A" 1523 1447 7.48      
21 A" 1341 1274 0.01      
22 A" 1298 1233 0.69      
23 A" 1219 1158 2.02      
24 A" 911 866 1.86      
25 A" 784 745 1.12      
26 A" 238 226 0.01      
27 A" 132 125 3.15      

Unscaled Zero Point Vibrational Energy (zpe) 21577.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 20502.8 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 MP2/6-311G**
ABC
0.90868 0.12511 0.11723

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 0.127 -0.780 0.000
C2 0.000 0.729 0.000
C3 -1.465 1.165 0.000
F4 1.467 -1.148 0.000
H5 -0.341 -1.211 0.891
H6 -0.341 -1.211 -0.891
H7 0.516 1.122 -0.882
H8 0.516 1.122 0.882
H9 -1.550 2.254 0.000
H10 -1.987 0.787 -0.885
H11 -1.987 0.787 0.885

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51462.51381.38931.09501.09502.13202.13203.46712.77642.7764
C21.51461.52872.38252.16192.16191.09451.09452.17472.17582.1758
C32.51381.52873.73472.77532.77532.16902.16901.09251.09451.0945
F41.38932.38253.73472.01662.01662.61432.61434.54764.05674.0567
H51.09502.16192.77532.01661.78283.05262.48483.77653.13942.5885
H61.09502.16192.77532.01661.78282.48483.05263.77652.58853.1394
H72.13201.09452.16902.61433.05262.48481.76372.51592.52513.0818
H82.13201.09452.16902.61432.48483.05261.76372.51593.08182.5251
H93.46712.17471.09254.54763.77653.77652.51592.51591.76791.7679
H102.77642.17581.09454.05673.13942.58852.52513.08181.76791.7697
H112.77642.17581.09454.05672.58853.13943.08182.52511.76791.7697

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 111.383 C1 C2 H7 108.529
C1 C2 H8 108.529 C2 C1 F4 110.186
C2 C1 H5 110.848 C2 C1 H6 110.848
C2 C3 H9 111.038 C2 C3 H10 111.003
C2 C3 H11 111.003 C3 C2 H7 110.463
C3 C2 H8 110.463 F4 C1 H5 107.939
F4 C1 H6 107.939 H5 C1 H6 108.985
H7 C2 H8 107.354 H9 C3 H10 107.878
H9 C3 H11 107.878 H10 C3 H11 107.899
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-217.835002
Energy at 298.15K 
HF Energy-217.173681
Nuclear repulsion energy130.610218
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
(Å4/u)		 Dep P Dep U
1 A 3184 3025 19.67      
2 A 3167 3009 44.52      
3 A 3154 2997 39.47      
4 A 3135 2979 12.61      
5 A 3089 2935 37.44      
6 A 3082 2929 18.91      
7 A 3080 2927 21.32      
8 A 1541 1465 1.16      
9 A 1531 1455 8.17      
10 A 1517 1442 7.92      
11 A 1494 1420 2.86      
12 A 1460 1387 12.92      
13 A 1434 1363 4.27      
14 A 1397 1327 0.35      
15 A 1324 1258 1.31      
16 A 1304 1239 1.35      
17 A 1202 1142 1.97      
18 A 1148 1091 13.41      
19 A 1122 1066 43.18      
20 A 1003 953 38.55      
21 A 936 890 2.72      
22 A 901 856 4.31      
23 A 785 746 0.47      
24 A 488 464 4.20      
25 A 324 307 1.02      
26 A 233 221 1.99      
27 A 148 141 2.38      

Unscaled Zero Point Vibrational Energy (zpe) 21590.8 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 20515.6 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
0.48010 0.17266 0.14483

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.798 0.515 0.296
C2 -0.593 0.663 -0.283
C3 -1.515 -0.487 0.119
F4 1.378 -0.661 -0.172
H5 1.446 1.346 0.002
H6 0.762 0.454 1.389
H7 -0.511 0.720 -1.373
H8 -1.002 1.621 0.062
H9 -2.507 -0.372 -0.325
H10 -1.097 -1.439 -0.213
H11 -1.632 -0.527 1.207

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51472.52711.39231.09381.09512.13192.12563.47832.76962.7961
C21.51471.52772.37792.16912.16291.09511.09662.17642.16352.1712
C32.52711.52772.91313.48412.77232.16562.17021.09291.09201.0947
F41.39232.37792.91312.01542.01452.63073.30563.89922.59513.3129
H51.09382.16913.48412.01541.78542.47252.46374.32253.77753.7987
H61.09512.16292.77232.01451.78543.05372.49723.78303.09982.5936
H72.13191.09512.16562.63072.47253.05371.76462.50492.52023.0767
H82.12561.09662.17023.30562.46372.49721.76462.52753.07432.5144
H93.47832.17641.09293.89924.32253.78302.50492.52751.77221.7712
H102.76962.16351.09202.59513.77753.09982.52023.07431.77221.7699
H112.79612.17121.09473.31293.79872.59363.07672.51441.77121.7699

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 112.327 C1 C2 H7 108.477
C1 C2 H8 107.904 C2 C1 F4 109.697
C2 C1 H5 111.496 C2 C1 H6 110.923
C2 C3 H9 111.210 C2 C3 H10 110.244
C2 C3 H11 110.690 C3 C2 H7 110.223
C3 C2 H8 110.495 F4 C1 H5 107.715
F4 C1 H6 107.569 H5 C1 H6 109.308
H7 C2 H8 107.246 H9 C3 H10 108.410
H9 C3 H11 108.116 H10 C3 H11 108.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability