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

using model chemistry: B2PLYP=FULLultrafine/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 no C1 gauche 1A

Conformer 1 (CS trans)

Jump to S1C2
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-216.893605
Energy at 298.15K 
HF Energy-216.761808
Nuclear repulsion energy126.886809
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/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 24.58      
2 A' 3098 3098 23.61      
3 A' 3076 3076 24.66      
4 A' 3070 3070 21.21      
5 A' 1611 1611 1.30      
6 A' 1591 1591 6.22      
7 A' 1579 1579 2.12      
8 A' 1492 1492 16.71      
9 A' 1471 1471 4.36      
10 A' 1386 1386 0.21      
11 A' 1165 1165 0.72      
12 A' 1073 1073 50.46      
13 A' 1028 1028 2.95      
14 A' 913 913 12.06      
15 A' 441 441 4.81      
16 A' 259 259 4.37      
17 A" 3154 3154 64.22      
18 A" 3127 3127 0.02      
19 A" 3105 3105 25.31      
20 A" 1591 1591 9.61      
21 A" 1380 1380 0.65      
22 A" 1316 1316 0.01      
23 A" 1227 1227 0.46      
24 A" 948 948 2.38      
25 A" 803 803 3.07      
26 A" 241 241 0.00      
27 A" 141 141 3.29      

Unscaled Zero Point Vibrational Energy (zpe) 21717.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21717.3 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 B2PLYP=FULLultrafine/3-21G
ABC
0.89292 0.12274 0.11490

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 -0.370 -1.206 0.889
H6 -0.370 -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
C11.52622.53001.42641.09431.09432.14142.14143.48142.78672.7867
C21.52621.54142.40802.16462.16461.09351.09352.18202.18372.1837
C32.53001.54143.77692.77552.77552.17932.17931.09251.09441.0944
F41.42642.40803.77692.06322.06322.63002.63004.58164.09674.0967
H51.09432.16462.77552.06321.77803.05502.48883.77633.13532.5838
H61.09432.16462.77552.06321.77802.48883.05503.77632.58383.1353
H72.14141.09352.17932.63003.05502.48881.76542.52332.53063.0879
H82.14141.09352.17932.63002.48883.05501.76542.52333.08792.5306
H93.48142.18201.09254.58163.77633.77632.52332.52331.77071.7707
H102.78672.18371.09444.09673.13532.58382.53063.08791.77071.7738
H112.78672.18371.09444.09672.58383.13533.08792.53061.77071.7738

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 111.122 C1 C2 H7 108.530
C1 C2 H8 108.530 C2 C1 F4 109.241
C2 C1 H5 110.296 C2 C1 H6 110.296
C2 C3 H9 110.719 C2 C3 H10 110.744
C2 C3 H11 110.744 C3 C2 H7 110.451
C3 C2 H8 110.451 F4 C1 H5 109.162
F4 C1 H6 109.162 H5 C1 H6 108.659
H7 C2 H8 107.655 H9 C3 H10 108.131
H9 C3 H11 108.131 H10 C3 H11 108.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-216.895027
Energy at 298.15K 
HF Energy-216.763004
Nuclear repulsion energy130.119835
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/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 3176 3176 15.68      
2 A 3152 3152 46.14      
3 A 3132 3132 18.39      
4 A 3120 3120 38.99      
5 A 3091 3091 8.83      
6 A 3083 3083 16.11      
7 A 3076 3076 39.00      
8 A 1605 1605 2.37      
9 A 1602 1602 6.46      
10 A 1582 1582 7.85      
11 A 1563 1563 3.29      
12 A 1484 1484 9.81      
13 A 1461 1461 10.98      
14 A 1434 1434 0.57      
15 A 1355 1355 0.45      
16 A 1306 1306 0.25      
17 A 1213 1213 0.83      
18 A 1152 1152 8.31      
19 A 1080 1080 23.05      
20 A 1008 1008 25.38      
21 A 963 963 7.78      
22 A 878 878 3.71      
23 A 803 803 1.56      
24 A 489 489 2.33      
25 A 316 316 2.39      
26 A 255 255 3.49      
27 A 162 162 2.85      

Unscaled Zero Point Vibrational Energy (zpe) 21769.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 21769.7 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/3-21G
ABC
0.44790 0.18057 0.14640

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/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 0.702 -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 0.558 1.373
H7 -0.559 0.775 -1.363
H8 -1.048 1.631 0.108
H9 -2.442 -0.502 -0.367
H10 -0.928 -1.421 -0.174
H11 -1.620 -0.548 1.207

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52812.51701.43101.09331.09392.14542.14933.47472.66622.8207
C21.52811.54202.40032.17952.16611.09401.09392.19172.14852.1831
C32.51701.54202.82103.47952.79432.16952.19121.09221.09111.0944
F41.43102.40032.82102.06362.06042.67993.34253.78652.37463.2611
H51.09332.17953.47952.06361.78182.46282.52414.32913.66373.8386
H61.09392.16612.79432.06041.78183.05722.47483.81953.04232.6561
H72.14541.09402.16952.67992.46283.05721.77052.48312.52393.0786
H82.14931.09392.19123.34252.52412.47481.77052.59183.06732.5072
H93.47472.19171.09223.78654.32913.81952.48312.59181.78201.7760
H102.66622.14851.09112.37463.66373.04232.52393.06731.78201.7735
H112.82072.18311.09443.26113.83862.65613.07862.50721.77601.7735

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 110.139 C1 C2 H7 108.682
C1 C2 H8 108.987 C2 C1 F4 108.379
C2 C1 H5 111.413 C2 C1 H6 110.311
C2 C3 H9 111.471 C2 C3 H10 108.146
C2 C3 H11 110.653 C3 C2 H7 109.605
C3 C2 H8 111.326 F4 C1 H5 108.935
F4 C1 H6 108.641 H5 C1 H6 109.105
H7 C2 H8 108.038 H9 C3 H10 109.411
H9 C3 H11 108.626 H10 C3 H11 108.481
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability