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

using model chemistry: MP2=FULL/cc-pVTZ

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=FULL/cc-pVTZ
 hartrees
Energy at 0K-218.039172
Energy at 298.15K-218.047083
HF Energy-217.197601
Nuclear repulsion energy128.951648
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=FULL/cc-pVTZ
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' 3177 3016 19.49      
2 A' 3113 2956 34.48      
3 A' 3098 2941 26.60      
4 A' 3094 2937 10.39      
5 A' 1552 1474 3.37      
6 A' 1535 1458 5.19      
7 A' 1520 1443 0.37      
8 A' 1456 1382 14.52      
9 A' 1428 1355 2.32      
10 A' 1351 1282 0.32      
11 A' 1164 1105 1.41      
12 A' 1107 1051 88.49      
13 A' 1072 1018 18.24      
14 A' 922 875 8.00      
15 A' 460 437 6.09      
16 A' 268 254 3.20      
17 A" 3169 3009 56.38      
18 A" 3150 2991 3.40      
19 A" 3131 2973 6.49      
20 A" 1530 1453 7.35      
21 A" 1345 1277 0.01      
22 A" 1297 1231 0.62      
23 A" 1212 1151 1.39      
24 A" 911 865 1.43      
25 A" 781 741 1.68      
26 A" 242 230 0.01      
27 A" 138 131 3.00      

Unscaled Zero Point Vibrational Energy (zpe) 21610.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20516.7 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 MP2=FULL/cc-pVTZ
ABC
0.92106 0.12684 0.11882

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.127 -0.769 0.000
C2 0.000 0.728 0.000
C3 -1.457 1.150 0.000
F4 1.460 -1.141 0.000
H5 -0.339 -1.197 0.883
H6 -0.339 -1.197 -0.883
H7 0.509 1.121 -0.875
H8 0.509 1.121 0.875
H9 -1.552 2.229 0.000
H10 -1.973 0.771 -0.878
H11 -1.973 0.771 0.878

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50242.48801.38471.08661.08662.11752.11753.43612.74792.7479
C21.50241.51722.37252.14532.14531.08571.08572.15912.16012.1601
C32.48801.51723.70982.74552.74552.15262.15261.08391.08611.0861
F41.38472.37253.70982.00532.00532.60582.60584.52074.02714.0271
H51.08662.14532.74552.00531.76653.03072.46883.74063.10552.5581
H61.08662.14532.74552.00531.76652.46883.03073.74062.55813.1055
H72.11751.08572.15262.60583.03072.46881.74922.49832.50733.0588
H82.11751.08572.15262.60582.46883.03071.74922.49833.05882.5073
H93.43612.15911.08394.52073.74063.74062.49832.49831.75351.7535
H102.74792.16011.08614.02713.10552.55812.50733.05881.75351.7551
H112.74792.16011.08614.02712.55813.10553.05882.50731.75351.7551

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 110.960 C1 C2 H7 108.734
C1 C2 H8 108.734 C2 C1 F4 110.452
C2 C1 H5 110.894 C2 C1 H6 110.894
C2 C3 H9 111.125 C2 C3 H10 111.070
C2 C3 H11 111.070 C3 C2 H7 110.490
C3 C2 H8 110.490 F4 C1 H5 107.868
F4 C1 H6 107.868 H5 C1 H6 108.757
H7 C2 H8 107.333 H9 C3 H10 107.815
H9 C3 H11 107.815 H10 C3 H11 107.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-218.039691
Energy at 298.15K 
HF Energy-217.197691
Nuclear repulsion energy131.371554
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=FULL/cc-pVTZ
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 3184 3023 15.06      
2 A 3170 3009 33.40      
3 A 3153 2994 36.15      
4 A 3135 2976 13.80      
5 A 3103 2946 32.28      
6 A 3099 2942 19.88      
7 A 3098 2941 10.84      
8 A 1548 1470 1.71      
9 A 1537 1459 7.90      
10 A 1526 1448 6.71      
11 A 1499 1424 2.97      
12 A 1452 1378 10.36      
13 A 1428 1356 4.29      
14 A 1397 1326 0.05      
15 A 1328 1261 1.48      
16 A 1303 1237 1.31      
17 A 1198 1138 1.61      
18 A 1147 1089 13.83      
19 A 1125 1068 44.63      
20 A 1005 954 40.69      
21 A 939 891 2.64      
22 A 905 859 4.15      
23 A 783 743 0.49      
24 A 488 463 3.83      
25 A 326 310 0.95      
26 A 233 221 1.80      
27 A 153 146 2.23      

Unscaled Zero Point Vibrational Energy (zpe) 21630.0 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 20535.5 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=FULL/cc-pVTZ
ABC
0.48916 0.17350 0.14621

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.786 0.511 0.300
C2 -0.591 0.653 -0.286
C3 -1.510 -0.483 0.118
F4 1.382 -0.651 -0.172
H5 1.426 1.342 0.024
H6 0.742 0.438 1.383
H7 -0.502 0.702 -1.368
H8 -0.996 1.607 0.045
H9 -2.492 -0.372 -0.326
H10 -1.098 -1.434 -0.199
H11 -1.631 -0.513 1.197

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.50282.50801.38791.08501.08672.11552.10773.45242.75352.7741
C21.50281.51622.36742.15322.14691.08631.08782.16092.15002.1551
C32.50801.51622.91123.45792.74182.15152.15291.08431.08401.0864
F41.38792.36742.91122.00302.00292.60953.28613.88772.60143.3125
H51.08502.15323.45792.00301.77032.46182.43634.29113.75893.7635
H61.08672.14692.74182.00291.77033.03062.48583.74703.06492.5632
H72.11551.08632.15152.60952.46183.03061.74872.49032.50733.0550
H82.10771.08782.15293.28612.43632.48581.74872.50833.05232.4951
H93.45242.16091.08433.88774.29113.74702.49032.50831.75731.7562
H102.75352.15001.08402.60143.75893.06492.50733.05231.75731.7555
H112.77412.15511.08643.31253.76352.56323.05502.49511.75621.7555

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 112.344 C1 C2 H7 108.513
C1 C2 H8 107.818 C2 C1 F4 109.896
C2 C1 H5 111.602 C2 C1 H6 110.985
C2 C3 H9 111.305 C2 C3 H10 110.449
C2 C3 H11 110.712 C3 C2 H7 110.434
C3 C2 H8 110.457 F4 C1 H5 107.557
F4 C1 H6 107.447 H5 C1 H6 109.207
H7 C2 H8 107.092 H9 C3 H10 108.280
H9 C3 H11 108.010 H10 C3 H11 107.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability