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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-217.781459
Energy at 298.15K-217.789341
HF Energy-217.131732
Nuclear repulsion energy127.910371
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 MP3/6-31+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' 3217 2994 28.05      
2 A' 3146 2927 61.25      
3 A' 3141 2923 0.72      
4 A' 3125 2908 21.13      
5 A' 1576 1467 1.32      
6 A' 1561 1452 5.60      
7 A' 1548 1440 0.85      
8 A' 1480 1378 15.43      
9 A' 1472 1370 6.13      
10 A' 1375 1279 2.21      
11 A' 1174 1092 1.55      
12 A' 1106 1029 78.28      
13 A' 1071 996 40.80      
14 A' 929 864 7.18      
15 A' 458 426 6.80      
16 A' 274 255 4.80      
17 A" 3215 2991 84.31      
18 A" 3200 2977 0.34      
19 A" 3182 2961 1.10      
20 A" 1553 1445 7.37      
21 A" 1351 1257 0.07      
22 A" 1304 1213 0.20      
23 A" 1228 1143 2.14      
24 A" 920 856 1.27      
25 A" 781 727 0.65      
26 A" 232 216 0.01      
27 A" 129 120 4.25      

Unscaled Zero Point Vibrational Energy (zpe) 21871.4 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 20351.4 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 MP3/6-31+G**
ABC
0.90932 0.12456 0.11671

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.117 -0.781 0.000
C2 0.000 0.729 0.000
C3 -1.463 1.174 0.000
F4 1.469 -1.155 0.000
H5 -0.337 -1.220 0.889
H6 -0.337 -1.220 -0.889
H7 0.516 1.117 -0.878
H8 0.516 1.117 0.878
H9 -1.536 2.260 0.000
H10 -1.986 0.804 -0.882
H11 -1.986 0.804 0.882

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51402.51381.40301.09021.09022.12912.12913.46142.77762.7776
C21.51401.52932.38912.16772.16771.09041.09042.16912.17462.1746
C32.51381.52933.74492.79102.79102.16602.16601.08831.09031.0903
F41.40302.38913.74492.01382.01382.61602.61604.54944.06924.0692
H51.09022.16772.79102.01381.77783.05132.48743.78653.15492.6111
H61.09022.16772.79102.01381.77782.48743.05133.78652.61113.1549
H72.12911.09042.16602.61603.05132.48741.75692.50792.52193.0756
H82.12911.09042.16602.61602.48743.05131.75692.50793.07562.5219
H93.46142.16911.08834.54943.78653.78652.50792.50791.76081.7608
H102.77762.17461.09034.06923.15492.61112.52193.07561.76081.7640
H112.77762.17461.09034.06922.61113.15493.07562.52191.76081.7640

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 111.385 C1 C2 H7 108.577
C1 C2 H8 108.577 C2 C1 F4 109.914
C2 C1 H5 111.655 C2 C1 H6 111.655
C2 C3 H9 110.800 C2 C3 H10 111.118
C2 C3 H11 111.118 C3 C2 H7 110.424
C3 C2 H8 110.424 F4 C1 H5 107.080
F4 C1 H6 107.080 H5 C1 H6 109.250
H7 C2 H8 107.335 H9 C3 H10 107.841
H9 C3 H11 107.841 H10 C3 H11 107.978
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-217.781896
Energy at 298.15K 
HF Energy-217.131843
Nuclear repulsion energy130.270794
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 MP3/6-31+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 3226 3002 24.06      
2 A 3211 2988 59.50      
3 A 3206 2983 24.04      
4 A 3176 2955 16.50      
5 A 3146 2928 33.41      
6 A 3128 2911 19.80      
7 A 3125 2908 25.11      
8 A 1572 1463 0.65      
9 A 1559 1451 8.39      
10 A 1549 1441 6.81      
11 A 1531 1425 2.02      
12 A 1477 1374 7.24      
13 A 1466 1364 12.86      
14 A 1426 1327 1.89      
15 A 1336 1244 0.95      
16 A 1305 1215 1.02      
17 A 1213 1128 2.32      
18 A 1159 1078 11.14      
19 A 1128 1049 49.56      
20 A 1009 939 48.89      
21 A 946 881 3.12      
22 A 904 841 4.54      
23 A 790 735 0.85      
24 A 488 454 5.04      
25 A 322 300 1.27      
26 A 226 210 1.85      
27 A 145 135 3.04      

Unscaled Zero Point Vibrational Energy (zpe) 21883.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 20362.6 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 MP3/6-31+G**
ABC
0.48281 0.16993 0.14326

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.793 0.520 0.301
C2 -0.596 0.654 -0.287
C3 -1.528 -0.485 0.120
F4 1.397 -0.658 -0.171
H5 1.441 1.346 0.010
H6 0.765 0.444 1.388
H7 -0.508 0.704 -1.374
H8 -1.001 1.613 0.045
H9 -2.516 -0.352 -0.317
H10 -1.134 -1.443 -0.214
H11 -1.641 -0.524 1.204

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51422.53551.40511.08901.09042.12862.11673.47722.79872.7984
C21.51421.52742.38892.17092.16881.09101.09302.16802.16672.1693
C32.53551.52742.94443.48932.78032.16432.16461.08901.08811.0907
F41.40512.38892.94442.01212.01142.63253.31013.92802.65083.3378
H51.08902.17093.48932.01211.77992.47472.45684.31773.80233.7973
H61.09042.16882.78032.01141.77993.05242.50803.78263.12052.6005
H72.12861.09102.16432.63252.47473.05241.75622.50242.51923.0718
H82.11671.09302.16463.31012.45682.50801.75622.50703.07012.5138
H93.47722.16801.08903.92804.31773.78262.50242.50701.76421.7631
H102.79872.16671.08812.65083.80233.12052.51923.07011.76421.7642
H112.79842.16931.09073.33783.79732.60053.07182.51381.76311.7642

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 112.940 C1 C2 H7 108.493
C1 C2 H8 107.462 C2 C1 F4 109.776
C2 C1 H5 111.977 C2 C1 H6 111.724
C2 C3 H9 110.803 C2 C3 H10 110.749
C2 C3 H11 110.803 C3 C2 H7 110.387
C3 C2 H8 110.290 F4 C1 H5 106.869
F4 C1 H6 106.737 H5 C1 H6 109.509
H7 C2 H8 107.050 H9 C3 H10 108.256
H9 C3 H11 107.981 H10 C3 H11 108.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability