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

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS trans 1A'
1 2 no C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-218.246736
Energy at 298.15K 
HF Energy-218.009717
Nuclear repulsion energy127.953769
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 B2PLYP=FULLultrafine/6-311G**
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' 3134 3134 30.45      
2 A' 3068 3068 47.65      
3 A' 3057 3057 29.68      
4 A' 3052 3052 11.84      
5 A' 1538 1538 3.70      
6 A' 1524 1524 3.86      
7 A' 1510 1510 0.61      
8 A' 1454 1454 15.79      
9 A' 1432 1432 2.06      
10 A' 1351 1351 0.85      
11 A' 1153 1153 1.35      
12 A' 1075 1075 71.50      
13 A' 1046 1046 37.38      
14 A' 911 911 8.81      
15 A' 453 453 6.51      
16 A' 268 268 3.59      
17 A" 3130 3130 93.43      
18 A" 3111 3111 1.63      
19 A" 3093 3093 4.26      
20 A" 1517 1517 7.70      
21 A" 1333 1333 0.03      
22 A" 1286 1286 0.52      
23 A" 1209 1209 1.77      
24 A" 908 908 1.82      
25 A" 781 781 1.53      
26 A" 233 233 0.00      
27 A" 129 129 3.26      

Unscaled Zero Point Vibrational Energy (zpe) 21377.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21377.7 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 B2PLYP=FULLultrafine/6-311G**
ABC
0.91091 0.12458 0.11677

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.121 -0.784 0.000
C2 0.000 0.725 0.000
C3 -1.460 1.179 0.000
F4 1.466 -1.156 0.000
H5 -0.343 -1.218 0.890
H6 -0.343 -1.218 -0.890
H7 0.520 1.115 -0.879
H8 0.520 1.115 0.879
H9 -1.531 2.267 0.000
H10 -1.990 0.811 -0.883
H11 -1.990 0.811 0.883

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51432.52091.39471.09361.09362.13042.13043.47032.78962.7896
C21.51431.52912.38432.16482.16481.09321.09322.17322.17852.1785
C32.52091.52913.74292.79052.79052.16752.16751.09101.09311.0931
F41.39472.38433.74292.01662.01662.61182.61184.54934.07284.0728
H51.09362.16482.79052.01661.78043.05252.48733.78873.15852.6137
H61.09362.16482.79052.01661.78042.48733.05253.78872.61373.1585
H72.13041.09322.16752.61183.05252.48731.75852.51152.52773.0814
H82.13041.09322.16752.61182.48733.05251.75852.51153.08142.5277
H93.47032.17321.09104.54933.78873.78872.51152.51151.76361.7636
H102.78962.17851.09314.07283.15852.61372.52773.08141.76361.7661
H112.78962.17851.09314.07282.61373.15853.08142.52771.76361.7661

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 111.848 C1 C2 H7 108.494
C1 C2 H8 108.494 C2 C1 F4 110.022
C2 C1 H5 111.192 C2 C1 H6 111.192
C2 C3 H9 110.973 C2 C3 H10 111.270
C2 C3 H11 111.270 C3 C2 H7 110.386
C3 C2 H8 110.386 F4 C1 H5 107.661
F4 C1 H6 107.661 H5 C1 H6 108.982
H7 C2 H8 107.085 H9 C3 H10 107.694
H9 C3 H11 107.694 H10 C3 H11 107.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-218.247446
Energy at 298.15K 
HF Energy-218.010274
Nuclear repulsion energy130.416330
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 B2PLYP=FULLultrafine/6-311G**
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 3145 3145 25.14      
2 A 3128 3128 58.25      
3 A 3117 3117 40.49      
4 A 3093 3093 18.07      
5 A 3062 3062 33.12      
6 A 3057 3057 27.77      
7 A 3052 3052 19.38      
8 A 1531 1531 1.01      
9 A 1526 1526 8.86      
10 A 1511 1511 7.19      
11 A 1490 1490 2.79      
12 A 1447 1447 11.16      
13 A 1428 1428 5.07      
14 A 1396 1396 0.41      
15 A 1317 1317 1.10      
16 A 1291 1291 1.29      
17 A 1192 1192 1.71      
18 A 1135 1135 8.53      
19 A 1096 1096 43.20      
20 A 988 988 49.66      
21 A 932 932 4.14      
22 A 886 886 4.33      
23 A 780 780 0.69      
24 A 484 484 4.33      
25 A 320 320 1.17      
26 A 225 225 1.90      
27 A 147 147 2.56      

Unscaled Zero Point Vibrational Energy (zpe) 21386.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21386.5 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 B2PLYP=FULLultrafine/6-311G**
ABC
0.48045 0.17151 0.14395

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.799 0.518 0.296
C2 -0.594 0.661 -0.281
C3 -1.521 -0.486 0.119
F4 1.385 -0.663 -0.170
H5 1.445 1.345 -0.005
H6 0.772 0.459 1.387
H7 -0.514 0.718 -1.371
H8 -1.002 1.619 0.059
H9 -2.507 -0.373 -0.336
H10 -1.104 -1.441 -0.203
H11 -1.653 -0.523 1.204

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51452.53411.39781.09231.09362.13062.12383.48172.77572.8137
C21.51451.52812.38352.16872.16611.09381.09542.17542.16422.1743
C32.53411.52812.92603.48832.78602.16392.16921.09151.09061.0934
F41.39782.38352.92602.01562.01482.63663.30983.90642.60803.3367
H51.09232.16873.48832.01561.78262.46902.46284.32253.78153.8142
H61.09362.16612.78602.01481.78263.05412.50163.79683.10742.6225
H72.13061.09382.16392.63662.46903.05411.75892.49702.52453.0764
H82.12381.09542.16923.30982.46282.50161.75892.52843.07302.5150
H93.48172.17541.09153.90644.32253.79682.49702.52841.76821.7672
H102.77572.16421.09062.60803.78153.10742.52453.07301.76821.7663
H112.81372.17431.09343.33673.81422.62253.07642.51501.76721.7663

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 112.791 C1 C2 H7 108.466
C1 C2 H8 107.849 C2 C1 F4 109.792
C2 C1 H5 111.576 C2 C1 H6 111.284
C2 C3 H9 111.196 C2 C3 H10 110.358
C2 C3 H11 110.996 C3 C2 H7 110.140
C3 C2 H8 110.467 F4 C1 H5 107.447
F4 C1 H6 107.302 H5 C1 H6 109.274
H7 C2 H8 106.920 H9 C3 H10 108.259
H9 C3 H11 107.967 H10 C3 H11 107.946
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability