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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-217.767094
Energy at 298.15K-217.774971
HF Energy-217.131430
Nuclear repulsion energy127.920802
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/6-31+G**
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' 3225 3029 22.90      
2 A' 3144 2953 54.52      
3 A' 3138 2947 4.46      
4 A' 3121 2931 20.13      
5 A' 1569 1473 1.57      
6 A' 1555 1461 6.55      
7 A' 1542 1449 0.49      
8 A' 1463 1374 15.78      
9 A' 1462 1373 6.10      
10 A' 1365 1282 1.25      
11 A' 1172 1101 1.44      
12 A' 1091 1024 25.99      
13 A' 1048 985 93.81      
14 A' 927 871 8.73      
15 A' 455 427 7.10      
16 A' 272 255 4.75      
17 A" 3222 3026 71.81      
18 A" 3209 3013 0.00      
19 A" 3191 2997 1.02      
20 A" 1550 1456 8.28      
21 A" 1347 1265 0.14      
22 A" 1296 1218 0.09      
23 A" 1218 1144 1.67      
24 A" 919 863 1.31      
25 A" 783 736 0.97      
26 A" 236 221 0.01      
27 A" 131 123 4.20      

Unscaled Zero Point Vibrational Energy (zpe) 21824.7 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 20497.7 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/6-31+G**
ABC
0.91063 0.12466 0.11681

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.112 -0.776 0.000
C2 0.000 0.729 0.000
C3 -1.460 1.173 0.000
F4 1.471 -1.158 0.000
H5 -0.340 -1.213 0.889
H6 -0.340 -1.213 -0.889
H7 0.516 1.117 -0.878
H8 0.516 1.117 0.878
H9 -1.535 2.258 0.000
H10 -1.983 0.803 -0.881
H11 -1.983 0.803 0.881

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50892.50291.41171.08961.08962.12482.12483.45152.76652.7665
C21.50891.52552.39292.16352.16351.08981.08982.16632.17092.1709
C32.50291.52553.74442.78152.78152.16282.16281.08771.08951.0895
F41.41172.39293.74442.01832.01832.61882.61884.55024.06784.0678
H51.08962.16352.78152.01831.77883.04742.48243.77723.14592.6003
H61.08962.16352.78152.01831.77882.48243.04743.77722.60033.1459
H72.12481.08982.16282.61883.04742.48241.75662.50612.51833.0721
H82.12481.08982.16282.61882.48243.04741.75662.50613.07212.5183
H93.45152.16631.08774.55023.77723.77722.50612.50611.75911.7591
H102.76652.17091.08954.06783.14592.60032.51833.07211.75911.7626
H112.76652.17091.08954.06782.60033.14593.07212.51831.75911.7626

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 111.147 C1 C2 H7 108.624
C1 C2 H8 108.624 C2 C1 F4 109.989
C2 C1 H5 111.717 C2 C1 H6 111.717
C2 C3 H9 110.872 C2 C3 H10 111.134
C2 C3 H11 111.134 C3 C2 H7 110.472
C3 C2 H8 110.472 F4 C1 H5 106.881
F4 C1 H6 106.881 H5 C1 H6 109.426
H7 C2 H8 107.395 H9 C3 H10 107.790
H9 C3 H11 107.790 H10 C3 H11 107.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-217.767642
Energy at 298.15K 
HF Energy-217.131537
Nuclear repulsion energy130.335629
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/6-31+G**
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 3234 3038 18.49      
2 A 3218 3022 49.95      
3 A 3213 3018 20.83      
4 A 3181 2988 13.19      
5 A 3142 2951 36.27      
6 A 3125 2935 21.69      
7 A 3121 2931 20.06      
8 A 1564 1469 1.04      
9 A 1556 1461 8.85      
10 A 1544 1450 7.09      
11 A 1522 1429 3.12      
12 A 1466 1377 6.76      
13 A 1452 1364 12.64      
14 A 1416 1330 1.65      
15 A 1331 1250 0.89      
16 A 1296 1218 0.74      
17 A 1205 1131 2.05      
18 A 1152 1082 4.44      
19 A 1112 1044 42.33      
20 A 992 932 60.64      
21 A 945 887 4.84      
22 A 904 849 6.49      
23 A 787 739 1.05      
24 A 486 457 4.79      
25 A 324 304 1.26      
26 A 229 215 1.97      
27 A 148 139 2.99      

Unscaled Zero Point Vibrational Energy (zpe) 21832.1 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 20504.7 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/6-31+G**
ABC
0.48133 0.17075 0.14373

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.786 0.526 0.301
C2 -0.597 0.652 -0.289
C3 -1.520 -0.488 0.120
F4 1.398 -0.658 -0.170
H5 1.434 1.350 0.009
H6 0.757 0.449 1.388
H7 -0.507 0.699 -1.375
H8 -1.007 1.610 0.040
H9 -2.509 -0.364 -0.318
H10 -1.120 -1.444 -0.209
H11 -1.635 -0.523 1.204

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50892.52531.41401.08861.08982.12392.11153.46812.78742.7879
C21.50891.52292.38972.16862.16491.09061.09282.16502.16152.1648
C32.52531.52292.93713.48122.76922.16142.16141.08831.08741.0899
F41.41402.38972.93712.01662.01612.63103.31273.92012.63723.3316
H51.08862.16863.48122.01661.78112.47152.45564.31183.79143.7886
H61.08982.16492.76922.01611.78113.04852.50563.77273.10682.5879
H72.12391.09062.16142.63102.47153.04851.75532.50092.51533.0684
H82.11151.09282.16143.31272.45562.50561.75532.50603.06612.5101
H93.46812.16501.08833.92014.31183.77272.50092.50601.76261.7619
H102.78742.16151.08742.63723.79143.10682.51533.06611.76261.7628
H112.78792.16481.08993.33163.78862.58793.06842.51011.76191.7628

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 112.804 C1 C2 H7 108.512
C1 C2 H8 107.430 C2 C1 F4 109.648
C2 C1 H5 112.195 C2 C1 H6 111.820
C2 C3 H9 110.919 C2 C3 H10 110.693
C2 C3 H11 110.805 C3 C2 H7 110.492
C3 C2 H8 110.366 F4 C1 H5 106.655
F4 C1 H6 106.545 H5 C1 H6 109.691
H7 C2 H8 107.020 H9 C3 H10 108.216
H9 C3 H11 107.972 H10 C3 H11 108.126
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability