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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-217.633457
Energy at 298.15K-217.641419
HF Energy-217.111879
Nuclear repulsion energy128.419532
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 CID/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' 3239 2992 28.02      
2 A' 3168 2927 46.90      
3 A' 3164 2922 18.47      
4 A' 3152 2911 15.39      
5 A' 1622 1498 1.21      
6 A' 1602 1480 6.15      
7 A' 1587 1466 0.89      
8 A' 1530 1413 17.64      
9 A' 1511 1396 6.13      
10 A' 1412 1304 2.08      
11 A' 1204 1112 3.26      
12 A' 1151 1063 92.57      
13 A' 1103 1019 9.76      
14 A' 950 878 8.30      
15 A' 470 434 6.51      
16 A' 281 260 3.90      
17 A" 3233 2987 91.29      
18 A" 3216 2971 3.14      
19 A" 3200 2956 3.59      
20 A" 1592 1471 7.66      
21 A" 1387 1281 0.18      
22 A" 1341 1238 0.32      
23 A" 1266 1169 1.97      
24 A" 943 871 1.97      
25 A" 801 740 1.31      
26 A" 243 224 0.00      
27 A" 140 129 3.47      

Unscaled Zero Point Vibrational Energy (zpe) 22253.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 20555.1 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 CID/6-31G*
ABC
0.91399 0.12569 0.11774

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.120 -0.786 0.000
C2 0.000 0.720 0.000
C3 -1.455 1.176 0.000
F4 1.460 -1.146 0.000
H5 -0.343 -1.222 0.886
H6 -0.343 -1.222 -0.886
H7 0.521 1.107 -0.876
H8 0.521 1.107 0.876
H9 -1.521 2.263 0.000
H10 -1.984 0.812 -0.881
H11 -1.984 0.812 0.881

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51112.51631.38651.09051.09052.12472.12473.46292.78542.7854
C21.51111.52442.36882.16212.16211.09071.09072.16642.17272.1727
C32.51631.52443.72602.78802.78802.16262.16261.08871.09071.0907
F41.38652.36883.72602.00982.00982.59312.59314.52794.05784.0578
H51.09052.16212.78802.00981.77133.04602.48493.78403.15482.6135
H61.09052.16212.78802.00981.77132.48493.04603.78402.61353.1548
H72.12471.09072.16262.59313.04602.48491.75232.50472.52253.0744
H82.12471.09072.16262.59312.48493.04601.75232.50473.07442.5225
H93.46292.16641.08874.52793.78403.78402.50472.50471.75971.7597
H102.78542.17271.09074.05783.15482.61352.52253.07441.75971.7627
H112.78542.17271.09074.05782.61353.15483.07442.52251.75971.7627

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 111.984 C1 C2 H7 108.416
C1 C2 H8 108.416 C2 C1 F4 109.595
C2 C1 H5 111.390 C2 C1 H6 111.390
C2 C3 H9 110.904 C2 C3 H10 111.286
C2 C3 H11 111.286 C3 C2 H7 110.479
C3 C2 H8 110.479 F4 C1 H5 107.861
F4 C1 H6 107.861 H5 C1 H6 108.614
H7 C2 H8 106.900 H9 C3 H10 107.689
H9 C3 H11 107.689 H10 C3 H11 107.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-217.634181
Energy at 298.15K 
HF Energy-217.112314
Nuclear repulsion energy130.980639
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 CID/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 3253 3004 23.73      
2 A 3232 2985 54.22      
3 A 3222 2976 41.95      
4 A 3198 2954 17.23      
5 A 3169 2927 30.97      
6 A 3157 2916 23.07      
7 A 3153 2913 21.31      
8 A 1618 1494 0.35      
9 A 1600 1478 8.69      
10 A 1588 1467 7.00      
11 A 1574 1454 1.51      
12 A 1519 1403 13.96      
13 A 1509 1394 8.72      
14 A 1465 1353 1.16      
15 A 1374 1269 0.96      
16 A 1341 1238 1.08      
17 A 1250 1155 2.12      
18 A 1194 1103 23.23      
19 A 1161 1073 40.25      
20 A 1044 964 37.16      
21 A 973 898 3.27      
22 A 927 856 3.78      
23 A 814 752 0.50      
24 A 504 466 4.14      
25 A 332 306 1.42      
26 A 240 222 2.16      
27 A 151 140 2.68      

Unscaled Zero Point Vibrational Energy (zpe) 22279.9 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 20580.0 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 CID/6-31G*
ABC
0.48173 0.17397 0.14564

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.800 0.515 0.293
C2 -0.591 0.663 -0.279
C3 -1.511 -0.484 0.119
F4 1.369 -0.664 -0.170
H5 1.450 1.336 -0.008
H6 0.779 0.463 1.382
H7 -0.512 0.721 -1.366
H8 -0.999 1.617 0.061
H9 -2.500 -0.364 -0.321
H10 -1.101 -1.434 -0.217
H11 -1.629 -0.532 1.203

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.51112.52371.38881.08971.09062.12542.12283.46992.77032.7975
C21.51111.52352.36922.16552.16241.09111.09252.16842.15932.1685
C32.52371.52352.90003.47772.78142.15732.16361.08921.08801.0909
F41.38882.36922.90002.00842.00752.62423.29643.88362.58793.3005
H51.08972.16553.47772.00841.77382.46382.46584.31133.77173.7997
H61.09062.16242.78142.00751.77383.04732.49783.78643.11332.6122
H72.12541.09112.15732.62422.46383.04731.75422.49392.51233.0683
H82.12281.09252.16363.29642.46582.49781.75422.51483.06602.5140
H93.46992.16841.08923.88364.31133.78642.49392.51481.76451.7626
H102.77032.15931.08802.58793.77173.11332.51233.06601.76451.7628
H112.79752.16851.09093.30053.79972.61223.06832.51401.76261.7628

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 112.531 C1 C2 H7 108.443
C1 C2 H8 108.159 C2 C1 F4 109.493
C2 C1 H5 111.712 C2 C1 H6 111.410
C2 C3 H9 111.092 C2 C3 H10 110.447
C2 C3 H11 111.006 C3 C2 H7 110.102
C3 C2 H8 110.514 F4 C1 H5 107.646
F4 C1 H6 107.525 H5 C1 H6 108.896
H7 C2 H8 106.901 H9 C3 H10 108.272
H9 C3 H11 107.900 H10 C3 H11 108.007
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability