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

using model chemistry: MP2/CEP-31G

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/CEP-31G
 hartrees
Energy at 0K-44.668464
Energy at 298.15K-44.676187
HF Energy-44.324147
Nuclear repulsion energy72.600984
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/CEP-31G
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' 3140 3034 59.04      
2 A' 3088 2984 62.14      
3 A' 3072 2968 23.03      
4 A' 3032 2929 39.92      
5 A' 1543 1491 2.33      
6 A' 1536 1484 6.45      
7 A' 1524 1473 1.30      
8 A' 1457 1408 7.31      
9 A' 1435 1386 9.63      
10 A' 1357 1311 3.33      
11 A' 1156 1117 0.64      
12 A' 1051 1016 6.12      
13 A' 952 920 66.15      
14 A' 890 860 22.64      
15 A' 423 409 8.61      
16 A' 254 246 6.31      
17 A" 3180 3073 100.91      
18 A" 3144 3038 42.54      
19 A" 3121 3015 16.61      
20 A" 1531 1480 8.89      
21 A" 1332 1287 0.71      
22 A" 1268 1225 0.00      
23 A" 1173 1134 1.26      
24 A" 916 885 1.79      
25 A" 785 759 2.93      
26 A" 219 212 0.00      
27 A" 116 112 6.02      

Unscaled Zero Point Vibrational Energy (zpe) 21346.6 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20627.2 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/CEP-31G
ABC
0.85813 0.11658 0.10920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.092 -0.800 0.000
C2 0.000 0.750 0.000
C3 -1.502 1.221 0.000
F4 1.526 -1.202 0.000
H5 -0.345 -1.254 0.911
H6 -0.345 -1.254 -0.911
H7 0.525 1.139 -0.898
H8 0.525 1.139 0.898
H9 -1.560 2.329 0.000
H10 -2.037 0.848 -0.901
H11 -2.037 0.848 0.901

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.55252.57351.48991.10781.10782.18042.18043.53822.83842.8384
C21.55251.57402.47792.22802.22801.11061.11062.21972.22932.2293
C32.57351.57403.87832.87962.87962.21842.21841.11001.11221.1122
F41.48992.47793.87832.08202.08202.70032.70034.68994.20824.2082
H51.10782.22802.87962.08201.82233.12362.54643.89163.24982.6977
H61.10782.22802.87962.08201.82232.54643.12363.89162.69773.2498
H72.18041.11062.21842.70033.12362.54641.79582.56292.57833.1438
H82.18041.11062.21842.70032.54643.12361.79582.56293.14382.5783
H93.53822.21971.11004.68993.89163.89162.56292.56291.79861.7986
H102.83842.22931.11224.20823.24982.69772.57833.14381.79861.8018
H112.83842.22931.11224.20822.69773.24983.14382.57831.79861.8018

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 110.799 C1 C2 H7 108.787
C1 C2 H8 108.787 C2 C1 F4 109.057
C2 C1 H5 112.691 C2 C1 H6 112.691
C2 C3 H9 110.394 C2 C3 H10 111.005
C2 C3 H11 111.005 C3 C2 H7 110.252
C3 C2 H8 110.252 F4 C1 H5 105.607
F4 C1 H6 105.607 H5 C1 H6 110.678
H7 C2 H8 107.894 H9 C3 H10 108.066
H9 C3 H11 108.066 H10 C3 H11 108.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-44.668647
Energy at 298.15K 
HF Energy-44.324295
Nuclear repulsion energy73.942204
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/CEP-31G
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 3179 3072 72.07      
2 A 3153 3047 55.15      
3 A 3134 3028 79.02      
4 A 3115 3010 13.62      
5 A 3087 2983 54.84      
6 A 3047 2944 31.61      
7 A 3035 2933 47.43      
8 A 1540 1488 2.40      
9 A 1535 1483 9.71      
10 A 1523 1472 5.65      
11 A 1503 1452 4.24      
12 A 1457 1408 5.77      
13 A 1421 1373 4.43      
14 A 1411 1363 6.87      
15 A 1312 1267 0.39      
16 A 1252 1210 0.48      
17 A 1170 1130 2.11      
18 A 1131 1093 4.57      
19 A 1080 1044 10.60      
20 A 945 913 15.75      
21 A 913 882 44.53      
22 A 866 837 15.52      
23 A 772 746 3.58      
24 A 458 443 5.55      
25 A 305 295 2.35      
26 A 212 205 2.62      
27 A 129 125 4.34      

Unscaled Zero Point Vibrational Energy (zpe) 21342.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 20622.9 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/CEP-31G
ABC
0.44917 0.16007 0.13471

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.795 0.565 0.319
C2 -0.621 0.666 -0.309
C3 -1.565 -0.509 0.129
F4 1.454 -0.680 -0.174
H5 1.464 1.392 0.010
H6 0.769 0.467 1.423
H7 -0.516 0.683 -1.415
H8 -1.056 1.645 0.004
H9 -2.566 -0.399 -0.339
H10 -1.137 -1.484 -0.182
H11 -1.696 -0.520 1.234

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.55252.59991.49291.10701.10792.17722.16553.55822.86132.8668
C21.55251.56992.47712.23032.22971.11131.11522.21792.21562.2235
C32.59991.56993.03883.57762.84132.21522.21671.11081.10921.1125
F41.49292.47713.03882.07962.08182.69753.42544.03342.71343.4538
H51.10702.23033.57762.07961.82572.53992.53224.42353.88253.8904
H61.10792.22972.84132.08181.82573.12262.59453.86993.16472.6619
H72.17721.11132.21522.69752.53993.12261.79712.55632.57043.1398
H82.16551.11522.21673.42542.53222.59451.79712.56393.13562.5710
H93.55822.21791.11084.03344.42353.86992.55632.56391.80151.8015
H102.86132.21561.10922.71343.88253.16472.57043.13561.80151.8012
H112.86682.22351.11253.45383.89042.66193.13982.57101.80151.8012

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 112.745 C1 C2 H7 108.503
C1 C2 H8 107.400 C2 C1 F4 108.840
C2 C1 H5 112.917 C2 C1 H6 112.810
C2 C3 H9 110.487 C2 C3 H10 110.401
C2 C3 H11 110.821 C3 C2 H7 110.251
C3 C2 H8 110.135 F4 C1 H5 105.270
F4 C1 H6 105.383 H5 C1 H6 111.028
H7 C2 H8 107.634 H9 C3 H10 108.482
H9 C3 H11 108.241 H10 C3 H11 108.330
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability