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

using model chemistry: CCD/6-31+G**

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 CCD/6-31+G**
 hartrees
Energy at 0K-217.786490
Energy at 298.15K-217.794366
HF Energy-217.131597
Nuclear repulsion energy127.793524
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 CCD/6-31+G**
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' 3198 3014 29.14      
2 A' 3129 2948 61.35      
3 A' 3123 2943 0.66      
4 A' 3106 2927 21.71      
5 A' 1573 1482 1.22      
6 A' 1559 1469 5.33      
7 A' 1545 1456 0.82      
8 A' 1478 1393 14.83      
9 A' 1470 1386 6.53      
10 A' 1373 1294 2.36      
11 A' 1172 1104 1.54      
12 A' 1100 1037 69.71      
13 A' 1066 1004 49.13      
14 A' 927 873 7.18      
15 A' 456 430 6.75      
16 A' 274 258 4.84      
17 A" 3198 3013 84.78      
18 A" 3182 2998 1.14      
19 A" 3164 2982 0.74      
20 A" 1550 1461 7.01      
21 A" 1348 1270 0.08      
22 A" 1301 1226 0.17      
23 A" 1226 1155 2.12      
24 A" 918 865 1.24      
25 A" 780 735 0.59      
26 A" 232 218 0.01      
27 A" 128 121 4.27      

Unscaled Zero Point Vibrational Energy (zpe) 21788.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 20531.2 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 CCD/6-31+G**
ABC
0.90791 0.12435 0.11651

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.116 -0.781 0.000
C2 0.000 0.729 0.000
C3 -1.463 1.177 0.000
F4 1.470 -1.157 0.000
H5 -0.338 -1.221 0.890
H6 -0.338 -1.221 -0.890
H7 0.517 1.117 -0.879
H8 0.517 1.117 0.879
H9 -1.534 2.264 0.000
H10 -1.988 0.807 -0.883
H11 -1.988 0.807 0.883

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51452.51521.40531.09131.09132.13072.13073.46382.78022.7802
C21.51451.52972.39112.16962.16961.09171.09172.17062.17642.1764
C32.51521.52973.74802.79412.79412.16732.16731.08971.09161.0916
F41.40532.39113.74802.01592.01592.61812.61814.55314.07384.0738
H51.09132.16962.79412.01591.77983.05442.48993.79073.15932.6150
H61.09132.16962.79412.01591.77982.48993.05443.79072.61503.1593
H72.13071.09172.16732.61813.05442.48991.75852.50942.52423.0785
H82.13071.09172.16732.61812.48993.05441.75852.50943.07852.5242
H93.46382.17061.08974.55313.79073.79072.50942.50941.76261.7626
H102.78022.17641.09164.07383.15932.61502.52423.07851.76261.7659
H112.78022.17641.09164.07382.61503.15933.07852.52421.76261.7659

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 111.421 C1 C2 H7 108.590
C1 C2 H8 108.590 C2 C1 F4 109.896
C2 C1 H5 111.707 C2 C1 H6 111.707
C2 C3 H9 110.805 C2 C3 H10 111.153
C2 C3 H11 111.153 C3 C2 H7 110.414
C3 C2 H8 110.414 F4 C1 H5 107.022
F4 C1 H6 107.022 H5 C1 H6 109.271
H7 C2 H8 107.289 H9 C3 H10 107.808
H9 C3 H11 107.808 H10 C3 H11 107.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at CCD/6-31+G**
 hartrees
Energy at 0K-217.786934
Energy at 298.15K 
HF Energy-217.131711
Nuclear repulsion energy130.147493
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 CCD/6-31+G**
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 3208 3023 25.08      
2 A 3194 3010 58.09      
3 A 3188 3004 26.32      
4 A 3158 2975 16.72      
5 A 3130 2949 33.51      
6 A 3110 2931 19.64      
7 A 3106 2927 26.29      
8 A 1569 1478 0.55      
9 A 1556 1467 8.02      
10 A 1546 1457 6.46      
11 A 1529 1441 1.91      
12 A 1475 1390 6.34      
13 A 1463 1379 13.53      
14 A 1425 1343 2.12      
15 A 1334 1257 0.89      
16 A 1302 1227 0.97      
17 A 1211 1141 2.30      
18 A 1156 1090 9.80      
19 A 1124 1059 48.65      
20 A 1005 947 50.32      
21 A 945 890 3.34      
22 A 901 849 4.72      
23 A 789 743 0.94      
24 A 487 459 5.06      
25 A 321 303 1.28      
26 A 226 213 1.87      
27 A 144 136 3.06      

Unscaled Zero Point Vibrational Energy (zpe) 21800.4 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 20542.5 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 CCD/6-31+G**
ABC
0.48213 0.16958 0.14299

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.793 0.521 0.301
C2 -0.596 0.654 -0.288
C3 -1.529 -0.486 0.120
F4 1.399 -0.658 -0.171
H5 1.441 1.348 0.009
H6 0.766 0.446 1.389
H7 -0.509 0.703 -1.375
H8 -1.003 1.614 0.044
H9 -2.519 -0.351 -0.317
H10 -1.137 -1.445 -0.215
H11 -1.642 -0.525 1.205

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51462.53701.40731.09021.09152.13032.11803.47982.80262.8005
C21.51461.52792.39112.17262.17081.09231.09442.16942.16862.1710
C32.53701.52792.94773.49192.78302.16562.16571.09031.08941.0919
F41.40732.39112.94772.01422.01362.63523.31363.93292.65563.3413
H51.09022.17263.49192.01421.78172.47682.45894.32103.80713.8007
H61.09152.17082.78302.01361.78173.05552.51073.78623.12552.6032
H72.13031.09232.16562.63522.47683.05551.75792.50442.52113.0747
H82.11801.09442.16573.31362.45892.51071.75792.50763.07302.5162
H93.47982.16941.09033.93294.32103.78622.50442.50761.76591.7649
H102.80262.16861.08942.65563.80713.12552.52113.07301.76591.7662
H112.80052.17101.09193.34133.80072.60323.07472.51621.76491.7662

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 112.997 C1 C2 H7 108.516
C1 C2 H8 107.453 C2 C1 F4 109.777
C2 C1 H5 112.006 C2 C1 H6 111.780
C2 C3 H9 110.801 C2 C3 H10 110.796
C2 C3 H11 110.834 C3 C2 H7 110.380
C3 C2 H8 110.264 F4 C1 H5 106.816
F4 C1 H6 106.698 H5 C1 H6 109.507
H7 C2 H8 107.007 H9 C3 H10 108.226
H9 C3 H11 107.943 H10 C3 H11 108.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability