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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-217.978130
Energy at 298.15K 
HF Energy-217.197455
Nuclear repulsion energy128.504784
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/cc-pVTZ
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 3013 19.77      
2 A' 3097 2940 33.23      
3 A' 3081 2925 27.92      
4 A' 3076 2921 11.40      
5 A' 1540 1462 2.87      
6 A' 1524 1447 5.27      
7 A' 1508 1432 0.20      
8 A' 1445 1372 14.67      
9 A' 1419 1347 1.75      
10 A' 1340 1272 0.35      
11 A' 1155 1097 1.45      
12 A' 1098 1043 90.97      
13 A' 1063 1009 16.38      
14 A' 914 868 7.77      
15 A' 456 433 6.05      
16 A' 266 252 3.22      
17 A" 3167 3007 58.12      
18 A" 3149 2990 2.71      
19 A" 3131 2973 7.06      
20 A" 1518 1442 7.12      
21 A" 1334 1267 0.01      
22 A" 1287 1222 0.64      
23 A" 1205 1144 1.39      
24 A" 903 857 1.40      
25 A" 772 733 1.55      
26 A" 230 219 0.02      
27 A" 132 126 3.02      

Unscaled Zero Point Vibrational Energy (zpe) 21490.5 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 20405.3 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/cc-pVTZ
ABC
0.91338 0.12601 0.11802

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.129 -0.771 0.000
C2 0.000 0.732 0.000
C3 -1.465 1.150 0.000
F4 1.466 -1.143 0.000
H5 -0.337 -1.203 0.886
H6 -0.337 -1.203 -0.886
H7 0.510 1.129 -0.878
H8 0.510 1.129 0.878
H9 -1.564 2.233 0.000
H10 -1.982 0.769 -0.880
H11 -1.982 0.769 0.880

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50882.49621.38821.09051.09052.12702.12703.44802.75742.7574
C21.50881.52342.38062.15502.15501.08961.08962.16722.16892.1689
C32.49621.52343.72172.75582.75582.16112.16111.08741.08951.0895
F41.38822.38063.72172.01022.01022.61662.61664.53634.04014.0401
H51.09052.15502.75582.01021.77263.04392.48073.75443.11712.5682
H61.09052.15502.75582.01021.77262.48073.04393.75442.56823.1171
H72.12701.08962.16112.61663.04392.48071.75512.50762.51753.0705
H82.12701.08962.16112.61662.48073.04391.75512.50763.07052.5175
H93.44802.16721.08744.53633.75443.75442.50762.50761.75851.7585
H102.75742.16891.08954.04013.11712.56822.51753.07051.75851.7605
H112.75742.16891.08954.04012.56823.11713.07052.51751.75851.7605

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 110.823 C1 C2 H7 108.818
C1 C2 H8 108.818 C2 C1 F4 110.457
C2 C1 H5 110.984 C2 C1 H6 110.984
C2 C3 H9 111.119 C2 C3 H10 111.125
C2 C3 H11 111.125 C3 C2 H7 110.499
C3 C2 H8 110.499 F4 C1 H5 107.784
F4 C1 H6 107.784 H5 C1 H6 108.729
H7 C2 H8 107.289 H9 C3 H10 107.761
H9 C3 H11 107.761 H10 C3 H11 107.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-217.978580
Energy at 298.15K 
HF Energy-217.197563
Nuclear repulsion energy130.924297
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/cc-pVTZ
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 3180 3020 15.81      
2 A 3166 3006 34.96      
3 A 3150 2991 34.28      
4 A 3133 2974 10.93      
5 A 3086 2930 35.24      
6 A 3082 2926 18.28      
7 A 3080 2924 15.78      
8 A 1535 1457 1.65      
9 A 1525 1448 7.39      
10 A 1514 1437 6.35      
11 A 1486 1411 2.83      
12 A 1443 1370 10.72      
13 A 1418 1347 4.06      
14 A 1387 1317 0.03      
15 A 1316 1249 1.39      
16 A 1293 1227 1.31      
17 A 1190 1130 1.62      
18 A 1139 1082 15.07      
19 A 1116 1060 44.83      
20 A 997 947 39.26      
21 A 931 884 2.52      
22 A 897 852 4.13      
23 A 777 737 0.49      
24 A 483 459 3.85      
25 A 319 303 1.04      
26 A 225 214 1.73      
27 A 146 139 2.17      

Unscaled Zero Point Vibrational Energy (zpe) 21505.8 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 20419.8 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/cc-pVTZ
ABC
0.48577 0.17232 0.14520

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.790 0.511 0.301
C2 -0.593 0.657 -0.287
C3 -1.515 -0.484 0.119
F4 1.386 -0.653 -0.173
H5 1.433 1.345 0.024
H6 0.748 0.438 1.388
H7 -0.506 0.709 -1.372
H8 -0.998 1.613 0.048
H9 -2.502 -0.371 -0.326
H10 -1.105 -1.439 -0.203
H11 -1.636 -0.518 1.201

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50912.51741.39081.08911.09072.12502.11533.46492.76522.7848
C21.50911.52212.37532.16192.15641.09021.09172.16862.15872.1637
C32.51741.52212.92053.47112.75412.16002.16181.08791.08751.0898
F41.39082.37532.92052.00842.00822.62143.29653.90092.61213.3223
H51.08912.16193.47112.00841.77592.47212.44564.30713.77413.7786
H61.09072.15642.75412.00821.77593.04372.49513.76223.08022.5756
H72.12501.09022.16002.62142.47213.04371.75422.49942.51803.0668
H82.11531.09172.16183.29652.44562.49511.75422.51813.06442.5060
H93.46492.16861.08793.90094.30713.76222.49942.51811.76231.7613
H102.76522.15871.08752.61213.77413.08022.51803.06441.76231.7609
H112.78482.16371.08983.32233.77862.57563.06682.50601.76131.7609

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 112.299 C1 C2 H7 108.605
C1 C2 H8 107.763 C2 C1 F4 109.926
C2 C1 H5 111.605 C2 C1 H6 111.067
C2 C3 H9 111.292 C2 C3 H10 110.525
C2 C3 H11 110.784 C3 C2 H7 110.458
C3 C2 H8 110.510 F4 C1 H5 107.541
F4 C1 H6 107.434 H5 C1 H6 109.116
H7 C2 H8 107.019 H9 C3 H10 108.217
H9 C3 H11 107.953 H10 C3 H11 107.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability