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

using model chemistry: MP2/6-31G**

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 MP2/6-31G**
 hartrees
Energy at 0K-217.730857
Energy at 298.15K-217.738776
HF Energy-217.122751
Nuclear repulsion energy128.150227
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 MP2/6-31G**
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' 3232 3027 22.62      
2 A' 3146 2947 28.01      
3 A' 3130 2931 22.89      
4 A' 3123 2924 26.79      
5 A' 1586 1486 1.02      
6 A' 1568 1469 4.96      
7 A' 1553 1455 0.27      
8 A' 1487 1393 19.70      
9 A' 1469 1375 1.98      
10 A' 1373 1286 2.39      
11 A' 1177 1102 1.74      
12 A' 1115 1044 70.88      
13 A' 1082 1013 19.28      
14 A' 931 872 7.90      
15 A' 459 430 5.87      
16 A' 272 255 3.50      
17 A" 3224 3019 58.79      
18 A" 3204 3000 10.55      
19 A" 3180 2978 18.62      
20 A" 1563 1463 6.30      
21 A" 1357 1271 0.23      
22 A" 1310 1227 0.12      
23 A" 1235 1156 1.79      
24 A" 922 864 1.81      
25 A" 786 736 1.08      
26 A" 244 229 0.01      
27 A" 139 130 2.96      

Unscaled Zero Point Vibrational Energy (zpe) 21933.8 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 20541.0 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 MP2/6-31G**
ABC
0.91242 0.12510 0.11721

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.117 -0.783 0.000
C2 0.000 0.724 0.000
C3 -1.455 1.178 0.000
F4 1.465 -1.153 0.000
H5 -0.353 -1.214 0.887
H6 -0.353 -1.214 -0.887
H7 0.520 1.109 -0.877
H8 0.520 1.109 0.877
H9 -1.524 2.264 0.000
H10 -1.982 0.810 -0.881
H11 -1.982 0.810 0.881

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51152.51371.39731.09211.09212.12492.12493.46102.77872.7787
C21.51151.52462.38072.16022.16021.09061.09062.16692.17042.1704
C32.51371.52463.73632.77932.77932.16292.16291.08811.09001.0900
F41.39732.38073.73632.02282.02282.60412.60414.53974.06304.0630
H51.09212.16022.77932.02281.77333.04532.48253.77573.14302.5987
H61.09212.16022.77932.02281.77332.48253.04533.77572.59873.1430
H72.12491.09062.16292.60413.04532.48251.75442.50662.51983.0727
H82.12491.09062.16292.60412.48253.04531.75442.50663.07272.5198
H93.46102.16691.08814.53973.77573.77572.50662.50661.75991.7599
H102.77872.17041.09004.06303.14302.59872.51983.07271.75991.7622
H112.77872.17041.09004.06302.59873.14303.07272.51981.75991.7622

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 111.773 C1 C2 H7 108.409
C1 C2 H8 108.409 C2 C1 F4 109.800
C2 C1 H5 111.110 C2 C1 H6 111.110
C2 C3 H9 110.961 C2 C3 H10 111.127
C2 C3 H11 111.127 C3 C2 H7 110.500
C3 C2 H8 110.500 F4 C1 H5 108.075
F4 C1 H6 108.075 H5 C1 H6 108.567
H7 C2 H8 107.101 H9 C3 H10 107.799
H9 C3 H11 107.799 H10 C3 H11 107.874
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-217.731725
Energy at 298.15K 
HF Energy-217.123119
Nuclear repulsion energy130.819083
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 MP2/6-31G**
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 3246 3040 18.20      
2 A 3226 3021 35.58      
3 A 3197 2994 45.50      
4 A 3185 2983 17.36      
5 A 3135 2936 14.67      
6 A 3133 2934 28.45      
7 A 3126 2927 33.06      
8 A 1581 1480 0.31      
9 A 1571 1471 6.34      
10 A 1557 1458 5.70      
11 A 1536 1439 1.74      
12 A 1479 1385 14.83      
13 A 1465 1372 6.59      
14 A 1425 1334 1.10      
15 A 1343 1258 0.76      
16 A 1308 1225 0.69      
17 A 1220 1142 2.09      
18 A 1162 1088 10.75      
19 A 1133 1061 39.32      
20 A 1016 951 36.31      
21 A 951 890 2.86      
22 A 913 855 3.96      
23 A 794 743 0.39      
24 A 493 461 3.57      
25 A 326 305 1.15      
26 A 238 223 2.25      
27 A 152 142 2.37      

Unscaled Zero Point Vibrational Energy (zpe) 21953.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 20559.5 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 MP2/6-31G**
ABC
0.47613 0.17490 0.14570

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.797 0.525 0.291
C2 -0.596 0.666 -0.279
C3 -1.502 -0.491 0.120
F4 1.367 -0.669 -0.169
H5 1.445 1.346 -0.018
H6 0.774 0.483 1.382
H7 -0.520 0.728 -1.366
H8 -1.009 1.617 0.066
H9 -2.494 -0.384 -0.317
H10 -1.077 -1.433 -0.218
H11 -1.615 -0.539 1.203

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51162.51931.40021.09101.09212.12612.12263.46732.75692.7892
C21.51161.52322.37692.16712.16081.09111.09262.16932.15442.1654
C32.51931.52322.88983.47582.77882.15822.16531.08851.08741.0902
F41.40022.37692.88982.02162.02042.63583.30583.87442.56143.2850
H51.09102.16713.47582.02161.77642.46192.47094.31233.75783.7958
H61.09212.16082.77882.02041.77643.04702.48913.78343.10692.6041
H72.12611.09112.15822.63582.46193.04701.75532.49622.50943.0666
H82.12261.09262.16533.30582.47092.48911.75532.52073.06362.5115
H93.46732.16931.08853.87444.31233.78342.49622.52071.76551.7630
H102.75692.15441.08742.56143.75783.10692.50943.06361.76551.7625
H112.78922.16541.09023.28503.79582.60413.06662.51151.76301.7625

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 112.230 C1 C2 H7 108.469
C1 C2 H8 108.111 C2 C1 F4 109.378
C2 C1 H5 111.732 C2 C1 H6 111.153
C2 C3 H9 111.236 C2 C3 H10 110.114
C2 C3 H11 110.817 C3 C2 H7 110.194
C3 C2 H8 110.663 F4 C1 H5 107.845
F4 C1 H6 107.678 H5 C1 H6 108.916
H7 C2 H8 106.998 H9 C3 H10 108.469
H9 C3 H11 108.034 H10 C3 H11 108.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability