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

using model chemistry: B2PLYP=FULL/3-21G*

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 B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-216.893600
Energy at 298.15K-216.901481
HF Energy-216.761803
Nuclear repulsion energy126.886015
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=FULL/3-21G*
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' 3151 3151 24.63      
2 A' 3099 3099 23.55      
3 A' 3076 3076 24.65      
4 A' 3070 3070 21.28      
5 A' 1611 1611 1.32      
6 A' 1591 1591 6.17      
7 A' 1579 1579 2.16      
8 A' 1492 1492 16.30      
9 A' 1469 1469 4.76      
10 A' 1386 1386 0.23      
11 A' 1165 1165 0.72      
12 A' 1072 1072 50.78      
13 A' 1026 1026 2.60      
14 A' 913 913 12.07      
15 A' 441 441 4.79      
16 A' 259 259 4.38      
17 A" 3154 3154 64.25      
18 A" 3127 3127 0.03      
19 A" 3105 3105 25.34      
20 A" 1591 1591 9.63      
21 A" 1379 1379 0.65      
22 A" 1316 1316 0.01      
23 A" 1226 1226 0.46      
24 A" 947 947 2.38      
25 A" 803 803 3.06      
26 A" 243 243 0.00      
27 A" 140 140 3.29      

Unscaled Zero Point Vibrational Energy (zpe) 21714.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21714.7 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=FULL/3-21G*
ABC
0.89296 0.12274 0.11489

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.113 -0.790 0.000
C2 0.000 0.732 0.000
C3 -1.475 1.180 0.000
F4 1.491 -1.159 0.000
H5 -0.371 -1.206 0.889
H6 -0.371 -1.206 -0.889
H7 0.517 1.119 -0.883
H8 0.517 1.119 0.883
H9 -1.548 2.270 0.000
H10 -1.994 0.803 -0.887
H11 -1.994 0.803 0.887

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52622.53001.42631.09431.09432.14152.14153.48152.78672.7867
C21.52621.54142.40812.16462.16461.09351.09352.18202.18372.1837
C32.53001.54143.77702.77552.77552.17932.17931.09251.09441.0944
F41.42632.40813.77702.06322.06322.63012.63014.58174.09674.0967
H51.09432.16462.77552.06321.77793.05502.48883.77633.13522.5837
H61.09432.16462.77552.06321.77792.48883.05503.77632.58373.1352
H72.14151.09352.17932.63013.05502.48881.76532.52332.53063.0879
H82.14151.09352.17932.63012.48883.05501.76532.52333.08792.5306
H93.48152.18201.09254.58173.77633.77632.52332.52331.77071.7707
H102.78672.18371.09444.09673.13522.58372.53063.08791.77071.7738
H112.78672.18371.09444.09672.58373.13523.08792.53061.77071.7738

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 111.124 C1 C2 H7 108.533
C1 C2 H8 108.533 C2 C1 F4 109.247
C2 C1 H5 110.293 C2 C1 H6 110.293
C2 C3 H9 110.722 C2 C3 H10 110.742
C2 C3 H11 110.742 C3 C2 H7 110.450
C3 C2 H8 110.450 F4 C1 H5 109.166
F4 C1 H6 109.166 H5 C1 H6 108.653
H7 C2 H8 107.652 H9 C3 H10 108.132
H9 C3 H11 108.132 H10 C3 H11 108.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-216.895029
Energy at 298.15K 
HF Energy-216.763002
Nuclear repulsion energy130.115165
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=FULL/3-21G*
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 3178 3178 15.36      
2 A 3152 3152 46.56      
3 A 3133 3133 19.33      
4 A 3121 3121 37.40      
5 A 3092 3092 9.22      
6 A 3083 3083 16.27      
7 A 3077 3077 38.74      
8 A 1605 1605 2.46      
9 A 1602 1602 6.39      
10 A 1582 1582 7.81      
11 A 1563 1563 3.27      
12 A 1483 1483 9.81      
13 A 1461 1461 10.93      
14 A 1433 1433 0.58      
15 A 1355 1355 0.45      
16 A 1306 1306 0.25      
17 A 1213 1213 0.82      
18 A 1152 1152 8.31      
19 A 1079 1079 22.86      
20 A 1007 1007 25.27      
21 A 963 963 8.03      
22 A 878 878 3.68      
23 A 804 804 1.54      
24 A 490 490 2.32      
25 A 316 316 2.45      
26 A 255 255 3.48      
27 A 163 163 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 21772.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21772.0 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=FULL/3-21G*
ABC
0.44760 0.18066 0.14642

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.804 0.555 0.279
C2 -0.613 0.703 -0.272
C3 -1.466 -0.520 0.123
F4 1.334 -0.698 -0.166
H5 1.455 1.360 -0.072
H6 0.788 0.559 1.373
H7 -0.560 0.776 -1.362
H8 -1.049 1.631 0.109
H9 -2.443 -0.500 -0.364
H10 -0.929 -1.421 -0.177
H11 -1.616 -0.551 1.207

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52792.51661.43161.09321.09392.14582.14913.47452.66762.8179
C21.52791.54232.40062.17972.16601.09391.09402.19172.14892.1828
C32.51661.54232.82003.47942.79422.16992.19091.09221.09101.0945
F41.43162.40062.82002.06342.06072.68143.34293.78732.37513.2569
H51.09322.17973.47942.06341.78202.46302.52554.32933.66433.8366
H61.09392.16602.79422.06071.78203.05732.47393.81843.04492.6532
H72.14581.09392.16992.68142.46303.05731.77062.48462.52353.0785
H82.14911.09402.19093.34292.52552.47391.77062.58983.06732.5069
H93.47452.19171.09223.78734.32933.81842.48462.58981.78241.7758
H102.66762.14891.09102.37513.66433.04492.52353.06731.78241.7736
H112.81792.18281.09453.25693.83662.65323.07852.50691.77581.7736

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 110.109 C1 C2 H7 108.730
C1 C2 H8 108.984 C2 C1 F4 108.375
C2 C1 H5 111.448 C2 C1 H6 110.317
C2 C3 H9 111.453 C2 C3 H10 108.166
C2 C3 H11 110.604 C3 C2 H7 109.626
C3 C2 H8 111.279 F4 C1 H5 108.885
F4 C1 H6 108.628 H5 C1 H6 109.130
H7 C2 H8 108.053 H9 C3 H10 109.461
H9 C3 H11 108.609 H10 C3 H11 108.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability