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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-216.901491
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 3000 24.63      
2 A' 3099 2950 23.55      
3 A' 3076 2928 24.65      
4 A' 3070 2922 21.28      
5 A' 1611 1533 1.32      
6 A' 1591 1515 6.17      
7 A' 1579 1503 2.16      
8 A' 1492 1420 16.30      
9 A' 1469 1398 4.76      
10 A' 1386 1319 0.23      
11 A' 1165 1109 0.72      
12 A' 1072 1021 50.78      
13 A' 1026 977 2.60      
14 A' 913 869 12.07      
15 A' 441 420 4.79      
16 A' 259 247 4.38      
17 A" 3154 3003 64.25      
18 A" 3127 2977 0.03      
19 A" 3105 2956 25.34      
20 A" 1591 1515 9.63      
21 A" 1379 1313 0.65      
22 A" 1316 1253 0.01      
23 A" 1226 1167 0.46      
24 A" 947 902 2.38      
25 A" 803 764 3.06      
26 A" 243 231 0.00      
27 A" 140 133 3.29      

Unscaled Zero Point Vibrational Energy (zpe) 21714.7 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 20672.4 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 3025 15.36      
2 A 3152 3001 46.56      
3 A 3133 2983 19.33      
4 A 3121 2971 37.40      
5 A 3092 2943 9.22      
6 A 3083 2935 16.27      
7 A 3077 2930 38.74      
8 A 1605 1528 2.46      
9 A 1602 1525 6.39      
10 A 1582 1506 7.81      
11 A 1563 1488 3.27      
12 A 1483 1412 9.81      
13 A 1461 1391 10.93      
14 A 1433 1364 0.58      
15 A 1355 1290 0.45      
16 A 1306 1243 0.25      
17 A 1213 1155 0.82      
18 A 1152 1097 8.31      
19 A 1079 1027 22.86      
20 A 1007 959 25.27      
21 A 963 916 8.03      
22 A 878 836 3.68      
23 A 804 765 1.54      
24 A 490 466 2.32      
25 A 316 301 2.45      
26 A 255 243 3.48      
27 A 163 156 2.82      

Unscaled Zero Point Vibrational Energy (zpe) 21772.0 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 20726.9 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 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