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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-216.308336
Energy at 298.15K-216.316285
HF Energy-215.928894
Nuclear repulsion energy126.930475
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/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' 3187 2969 25.00      
2 A' 3139 2924 22.61      
3 A' 3126 2912 27.29      
4 A' 3112 2899 12.65      
5 A' 1644 1531 0.94      
6 A' 1619 1508 6.73      
7 A' 1608 1498 2.02      
8 A' 1525 1420 17.72      
9 A' 1507 1404 4.59      
10 A' 1418 1321 0.26      
11 A' 1188 1107 1.72      
12 A' 1114 1038 50.72      
13 A' 1043 972 2.08      
14 A' 926 863 11.53      
15 A' 451 420 5.21      
16 A' 268 249 5.06      
17 A" 3193 2975 68.16      
18 A" 3166 2949 0.06      
19 A" 3155 2939 16.64      
20 A" 1618 1507 9.15      
21 A" 1405 1309 0.64      
22 A" 1345 1253 0.07      
23 A" 1257 1171 1.05      
24 A" 965 899 2.42      
25 A" 812 756 2.43      
26 A" 245 228 0.00      
27 A" 143 133 3.96      

Unscaled Zero Point Vibrational Energy (zpe) 22088.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20577.4 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 CID/3-21G
ABC
0.89296 0.12275 0.11489

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.116 -0.791 0.000
C2 0.000 0.733 0.000
C3 -1.479 1.178 0.000
F4 1.490 -1.156 0.000
H5 -0.361 -1.212 0.888
H6 -0.361 -1.212 -0.888
H7 0.515 1.121 -0.882
H8 0.515 1.121 0.882
H9 -1.553 2.267 0.000
H10 -1.996 0.801 -0.886
H11 -1.996 0.801 0.886

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52872.53411.42201.09201.09202.14312.14313.48422.78912.7891
C21.52871.54422.40612.16792.16791.09231.09232.18302.18472.1847
C32.53411.54423.77672.78382.78382.18072.18071.09161.09351.0935
F41.42202.40613.77672.05382.05382.62912.62914.58054.09474.0947
H51.09202.16792.78382.05381.77623.05592.49133.78313.14192.5927
H61.09202.16792.78382.05381.77622.49133.05593.78312.59273.1419
H72.14311.09232.18072.62913.05592.49131.76342.52362.53103.0875
H82.14311.09232.18072.62912.49133.05591.76342.52363.08752.5310
H93.48422.18301.09164.58053.78313.78312.52362.52361.77001.7700
H102.78912.18471.09354.09473.14192.59272.53103.08751.77001.7730
H112.78912.18471.09354.09472.59273.14193.08752.53101.77001.7730

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 111.111 C1 C2 H7 108.558
C1 C2 H8 108.558 C2 C1 F4 109.210
C2 C1 H5 110.524 C2 C1 H6 110.524
C2 C3 H9 110.663 C2 C3 H10 110.679
C2 C3 H11 110.679 C3 C2 H7 110.436
C3 C2 H8 110.436 F4 C1 H5 108.853
F4 C1 H6 108.853 H5 C1 H6 108.840
H7 C2 H8 107.643 H9 C3 H10 108.198
H9 C3 H11 108.198 H10 C3 H11 108.331
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-216.309317
Energy at 298.15K 
HF Energy-215.929696
Nuclear repulsion energy130.023298
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/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 3212 2992 17.48      
2 A 3187 2969 53.34      
3 A 3174 2957 25.57      
4 A 3165 2949 17.70      
5 A 3134 2919 13.88      
6 A 3127 2913 23.33      
7 A 3120 2906 22.68      
8 A 1639 1526 0.98      
9 A 1627 1516 7.36      
10 A 1611 1501 7.43      
11 A 1594 1485 3.05      
12 A 1518 1414 9.37      
13 A 1497 1395 10.59      
14 A 1467 1367 0.48      
15 A 1383 1288 0.54      
16 A 1336 1244 0.57      
17 A 1243 1158 1.48      
18 A 1183 1102 9.24      
19 A 1111 1035 30.01      
20 A 1033 962 19.13      
21 A 982 915 6.54      
22 A 887 826 3.64      
23 A 817 761 1.01      
24 A 498 464 3.08      
25 A 321 299 2.35      
26 A 249 232 3.42      
27 A 157 146 3.35      

Unscaled Zero Point Vibrational Energy (zpe) 22134.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 20620.4 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 CID/3-21G
ABC
0.45212 0.17838 0.14556

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.807 0.548 0.284
C2 -0.609 0.698 -0.276
C3 -1.480 -0.514 0.123
F4 1.343 -0.693 -0.168
H5 1.459 1.355 -0.056
H6 0.788 0.538 1.375
H7 -0.550 0.764 -1.365
H8 -1.040 1.630 0.097
H9 -2.462 -0.469 -0.352
H10 -0.971 -1.426 -0.188
H11 -1.619 -0.546 1.208

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.53002.52681.42561.09121.09172.14622.14863.48192.69822.8176
C21.53001.54462.39942.18082.16871.09281.09292.19072.15622.1835
C32.52681.54462.84383.48722.79632.17092.18931.09161.09011.0935
F41.42562.39942.84382.05402.05092.67193.33873.81572.42713.2695
H51.09122.18083.48722.05401.77942.46902.51854.33393.69483.8323
H61.09172.16872.79632.05091.77943.05772.48343.81573.06512.6458
H72.14621.09282.17092.67192.46903.05771.76862.49002.52173.0785
H82.14861.09292.18933.33872.51852.48341.76862.57523.07062.5113
H93.48192.19071.09163.81574.33393.81572.49002.57521.77931.7743
H102.69822.15621.09012.42713.69483.06512.52173.07061.77931.7725
H112.81762.18351.09353.26953.83232.64583.07852.51131.77431.7725

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 110.535 C1 C2 H7 108.679
C1 C2 H8 108.865 C2 C1 F4 108.497
C2 C1 H5 111.510 C2 C1 H6 110.513
C2 C3 H9 111.236 C2 C3 H10 108.615
C2 C3 H11 110.555 C3 C2 H7 109.607
C3 C2 H8 111.052 F4 C1 H5 108.662
F4 C1 H6 108.387 H5 C1 H6 109.198
H7 C2 H8 108.035 H9 C3 H10 109.282
H9 C3 H11 108.579 H10 C3 H11 108.526
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability