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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-217.857379
Energy at 298.15K-217.865253
HF Energy-217.196327
Nuclear repulsion energy128.197315
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/TZVP
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' 3183 3017 23.94      
2 A' 3109 2947 40.12      
3 A' 3098 2936 21.67      
4 A' 3085 2925 15.93      
5 A' 1551 1470 2.61      
6 A' 1532 1452 5.90      
7 A' 1517 1438 0.25      
8 A' 1469 1392 18.35      
9 A' 1441 1366 1.61      
10 A' 1361 1290 0.73      
11 A' 1165 1104 1.62      
12 A' 1088 1031 69.23      
13 A' 1056 1001 46.13      
14 A' 920 872 7.80      
15 A' 457 433 6.35      
16 A' 272 257 4.14      
17 A" 3181 3015 70.99      
18 A" 3162 2998 0.57      
19 A" 3147 2983 5.35      
20 A" 1524 1445 7.14      
21 A" 1340 1270 0.06      
22 A" 1298 1230 0.46      
23 A" 1222 1158 1.66      
24 A" 918 870 1.37      
25 A" 787 746 0.73      
26 A" 232 220 0.03      
27 A" 125 119 3.67      

Unscaled Zero Point Vibrational Energy (zpe) 21618.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 20492.4 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 MP2/TZVP
ABC
0.91268 0.12522 0.11736

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.125 -0.772 0.000
C2 0.000 0.733 0.000
C3 -1.464 1.160 0.000
F4 1.468 -1.153 0.000
H5 -0.338 -1.204 0.889
H6 -0.338 -1.204 -0.889
H7 0.510 1.126 -0.880
H8 0.510 1.126 0.880
H9 -1.553 2.245 0.000
H10 -1.983 0.782 -0.882
H11 -1.983 0.782 0.882

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50982.50081.39631.09151.09152.12762.12763.45202.76322.7632
C21.50981.52492.38942.15782.15781.09091.09092.16772.17092.1709
C32.50081.52493.73392.76492.76492.16202.16201.08911.09101.0910
F41.39632.38943.73392.01372.01372.62382.62384.54644.05354.0535
H51.09152.15782.76492.01371.77823.04642.48013.76333.12872.5789
H61.09152.15782.76492.01371.77822.48013.04643.76332.57893.1287
H72.12761.09092.16202.62383.04642.48011.76032.50692.51703.0727
H82.12761.09092.16202.62382.48013.04641.76032.50693.07272.5170
H93.45202.16771.08914.54643.76333.76332.50692.50691.76151.7615
H102.76322.17091.09104.05353.12872.57892.51703.07271.76151.7646
H112.76322.17091.09104.05352.57893.12873.07272.51701.76151.7646

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 110.986 C1 C2 H7 108.715
C1 C2 H8 108.715 C2 C1 F4 110.552
C2 C1 H5 111.078 C2 C1 H6 111.078
C2 C3 H9 110.945 C2 C3 H10 111.092
C2 C3 H11 111.092 C3 C2 H7 110.381
C3 C2 H8 110.381 F4 C1 H5 107.453
F4 C1 H6 107.453 H5 C1 H6 109.088
H7 C2 H8 107.571 H9 C3 H10 107.808
H9 C3 H11 107.808 H10 C3 H11 107.947
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/TZVP
 hartrees
Energy at 0K-217.857778
Energy at 298.15K 
HF Energy-217.196407
Nuclear repulsion energy130.543533
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/TZVP
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 3191 3025 19.67      
2 A 3175 3010 46.24      
3 A 3166 3001 31.92      
4 A 3144 2980 11.48      
5 A 3101 2939 37.00      
6 A 3091 2930 17.36      
7 A 3089 2928 19.96      
8 A 1544 1463 1.21      
9 A 1531 1451 7.79      
10 A 1519 1440 7.84      
11 A 1494 1417 3.15      
12 A 1464 1387 12.99      
13 A 1441 1366 4.30      
14 A 1406 1332 0.44      
15 A 1324 1255 1.14      
16 A 1304 1236 0.96      
17 A 1205 1142 1.79      
18 A 1146 1087 8.05      
19 A 1111 1053 46.62      
20 A 996 944 49.99      
21 A 941 892 3.25      
22 A 897 850 4.91      
23 A 783 742 0.78      
24 A 488 463 4.69      
25 A 324 307 0.95      
26 A 230 218 1.81      
27 A 144 137 2.56      

Unscaled Zero Point Vibrational Energy (zpe) 21623.2 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 20496.6 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/TZVP
ABC
0.48470 0.17087 0.14391

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.790 0.517 0.296
C2 -0.596 0.654 -0.285
C3 -1.522 -0.487 0.118
F4 1.395 -0.655 -0.169
H5 1.432 1.349 0.005
H6 0.757 0.451 1.386
H7 -0.515 0.713 -1.372
H8 -0.999 1.610 0.061
H9 -2.516 -0.350 -0.306
H10 -1.131 -1.441 -0.231
H11 -1.622 -0.537 1.204

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51002.52661.39871.09051.09192.12772.11053.47102.79322.7844
C21.51001.52312.38642.16352.15951.09161.09352.16692.16302.1650
C32.52661.52312.93593.47922.77082.16132.16151.08971.08881.0913
F41.39872.38642.93592.01202.01252.63983.30443.92582.64633.3170
H51.09052.16353.47922.01201.78012.46832.44604.30963.79573.7843
H61.09192.15952.77082.01251.78013.04832.48653.77043.12362.5823
H72.12771.09162.16132.63982.46833.04831.75862.50432.51403.0694
H82.11051.09352.16153.30442.44602.48651.75862.50583.06792.5110
H93.47102.16691.08973.92584.30963.77042.50432.50581.76481.7642
H102.79322.16301.08882.64633.79573.12362.51403.06791.76481.7651
H112.78442.16501.09133.31703.78432.58233.06942.51101.76421.7651

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 112.817 C1 C2 H7 108.670
C1 C2 H8 107.235 C2 C1 F4 110.203
C2 C1 H5 111.588 C2 C1 H6 111.183
C2 C3 H9 110.979 C2 C3 H10 110.719
C2 C3 H11 110.724 C3 C2 H7 110.414
C3 C2 H8 110.317 F4 C1 H5 107.213
F4 C1 H6 107.169 H5 C1 H6 109.308
H7 C2 H8 107.179 H9 C3 H10 108.211
H9 C3 H11 107.979 H10 C3 H11 108.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability