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

using model chemistry: MP2/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-217.746147
Energy at 298.15K-217.754025
HF Energy-217.126509
Nuclear repulsion energy127.637192
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-pVDZ
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' 3189 3037 20.51      
2 A' 3101 2953 26.03      
3 A' 3084 2937 37.05      
4 A' 3079 2933 21.00      
5 A' 1523 1451 1.55      
6 A' 1508 1436 6.23      
7 A' 1493 1422 0.19      
8 A' 1446 1378 17.49      
9 A' 1414 1347 2.22      
10 A' 1332 1269 1.73      
11 A' 1153 1098 1.87      
12 A' 1108 1055 79.63      
13 A' 1073 1022 19.13      
14 A' 913 870 8.14      
15 A' 455 433 6.05      
16 A' 265 253 3.14      
17 A" 3180 3029 56.94      
18 A" 3159 3009 11.45      
19 A" 3136 2987 17.19      
20 A" 1500 1429 6.99      
21 A" 1323 1260 0.01      
22 A" 1277 1217 0.66      
23 A" 1201 1144 1.73      
24 A" 896 853 1.86      
25 A" 773 737 1.45      
26 A" 244 232 0.00      
27 A" 136 130 2.91      

Unscaled Zero Point Vibrational Energy (zpe) 21480.2 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 20459.9 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/cc-pVDZ
ABC
0.90026 0.12449 0.11664

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.128 -0.782 0.000
C2 0.000 0.731 0.000
C3 -1.466 1.169 0.000
F4 1.469 -1.153 0.000
H5 -0.350 -1.216 0.896
H6 -0.350 -1.216 -0.896
H7 0.523 1.128 -0.887
H8 0.523 1.128 0.887
H9 -1.552 2.267 0.000
H10 -1.995 0.791 -0.892
H11 -1.995 0.791 0.892

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51782.51911.39111.10501.10502.14222.14223.48092.78872.7887
C21.51781.52992.38862.17172.17171.10391.10392.18362.18612.1861
C32.51911.52993.74212.78132.78132.17802.17801.10131.10361.1036
F41.39112.38863.74212.02932.02932.62372.62374.56294.07104.0710
H51.10502.17172.78132.02931.79223.07212.50133.79183.15092.5948
H61.10502.17172.78132.02931.79222.50133.07213.79182.59483.1509
H72.14221.10392.17802.62373.07212.50131.77492.52782.54043.1013
H82.14221.10392.17802.62372.50133.07211.77492.52783.10132.5404
H93.48092.18361.10134.56293.79183.79182.52782.52781.78041.7804
H102.78872.18611.10364.07103.15092.59482.54043.10131.78041.7831
H112.78872.18611.10364.07102.59483.15093.10132.54041.78041.7831

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 111.493 C1 C2 H7 108.564
C1 C2 H8 108.564 C2 C1 F4 110.322
C2 C1 H5 110.803 C2 C1 H6 110.803
C2 C3 H9 111.129 C2 C3 H10 111.187
C2 C3 H11 111.187 C3 C2 H7 110.532
C3 C2 H8 110.532 F4 C1 H5 108.225
F4 C1 H6 108.225 H5 C1 H6 108.373
H7 C2 H8 107.017 H9 C3 H10 107.698
H9 C3 H11 107.698 H10 C3 H11 107.772
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-217.746981
Energy at 298.15K 
HF Energy-217.127016
Nuclear repulsion energy130.181492
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-pVDZ
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 3200 3048 15.92      
2 A 3182 3031 33.66      
3 A 3155 3005 44.68      
4 A 3143 2994 18.50      
5 A 3091 2945 17.54      
6 A 3088 2941 30.59      
7 A 3083 2937 32.88      
8 A 1518 1446 0.58      
9 A 1509 1437 7.97      
10 A 1494 1423 6.52      
11 A 1472 1402 2.40      
12 A 1439 1370 15.99      
13 A 1416 1349 3.05      
14 A 1377 1312 0.75      
15 A 1308 1246 1.06      
16 A 1282 1221 1.30      
17 A 1187 1130 1.85      
18 A 1137 1083 13.59      
19 A 1124 1071 42.44      
20 A 997 949 37.38      
21 A 926 882 2.18      
22 A 903 860 5.08      
23 A 776 739 0.46      
24 A 483 460 3.62      
25 A 322 307 1.02      
26 A 235 224 2.09      
27 A 150 143 2.27      

Unscaled Zero Point Vibrational Energy (zpe) 21497.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 20476.5 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-pVDZ
ABC
0.47526 0.17242 0.14431

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.800 0.516 0.294
C2 -0.596 0.667 -0.281
C3 -1.514 -0.489 0.119
F4 1.378 -0.665 -0.172
H5 1.453 1.355 -0.004
H6 0.769 0.465 1.398
H7 -0.517 0.729 -1.381
H8 -1.008 1.632 0.067
H9 -2.513 -0.385 -0.335
H10 -1.082 -1.447 -0.209
H11 -1.640 -0.531 1.215

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51802.52971.39481.10361.10512.14132.13723.49082.76602.8108
C21.51801.52952.38402.17912.17331.10441.10552.18702.17062.1820
C32.52971.52952.91163.49562.78592.17402.18171.10161.10111.1038
F41.39482.38402.91162.02832.02722.64453.32063.90382.58093.3235
H51.10362.17913.49562.02831.79562.48322.47754.34323.78383.8222
H61.10512.17332.78592.02721.79563.07282.50823.80743.10902.6137
H72.14131.10442.17402.64452.48323.07281.77612.51372.53483.0957
H82.13721.10552.18173.32062.47752.50821.77612.54883.09282.5290
H93.49082.18701.10163.90384.34323.80742.51372.54881.78651.7841
H102.76602.17061.10112.58093.78383.10902.53483.09281.78651.7829
H112.81082.18201.10383.32353.82222.61373.09572.52901.78411.7829

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 112.212 C1 C2 H7 108.445
C1 C2 H8 108.072 C2 C1 F4 109.786
C2 C1 H5 111.468 C2 C1 H6 110.910
C2 C3 H9 111.408 C2 C3 H10 110.134
C2 C3 H11 110.883 C3 C2 H7 110.209
C3 C2 H8 110.752 F4 C1 H5 107.982
F4 C1 H6 107.807 H5 C1 H6 108.770
H7 C2 H8 106.971 H9 C3 H10 108.396
H9 C3 H11 107.989 H10 C3 H11 107.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability