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

using model chemistry: MP2=FULL/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=FULL/6-31G
 hartrees
Energy at 0K-217.441542
Energy at 298.15K-217.449410
HF Energy-217.038435
Nuclear repulsion energy125.741976
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/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' 3155 2998 29.25      
2 A' 3092 2937 46.29      
3 A' 3080 2926 6.44      
4 A' 3060 2908 20.87      
5 A' 1597 1517 1.23      
6 A' 1580 1501 5.11      
7 A' 1571 1493 2.04      
8 A' 1492 1418 7.94      
9 A' 1466 1393 7.53      
10 A' 1388 1319 2.56      
11 A' 1178 1119 0.63      
12 A' 1073 1020 8.06      
13 A' 1005 954 51.69      
14 A' 921 875 11.50      
15 A' 443 420 6.62      
16 A' 267 254 5.88      
17 A" 3161 3004 82.71      
18 A" 3141 2984 10.88      
19 A" 3120 2965 0.38      
20 A" 1576 1498 8.05      
21 A" 1364 1296 0.57      
22 A" 1311 1246 0.05      
23 A" 1209 1149 1.03      
24 A" 939 892 1.81      
25 A" 797 757 1.82      
26 A" 239 227 0.00      
27 A" 133 126 4.73      

Unscaled Zero Point Vibrational Energy (zpe) 21678.3 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 20596.5 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/6-31G
ABC
0.88691 0.12008 0.11253

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.087 -0.796 0.000
C2 0.000 0.728 0.000
C3 -1.465 1.223 0.000
F4 1.495 -1.192 0.000
H5 -0.368 -1.235 0.897
H6 -0.368 -1.235 -0.897
H7 0.531 1.109 -0.884
H8 0.531 1.109 0.884
H9 -1.502 2.320 0.000
H10 -2.003 0.866 -0.890
H11 -2.003 0.866 0.890

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52722.54671.46261.09681.09682.14662.14663.49772.81462.8146
C21.52721.54622.43382.18932.18931.09911.09912.18832.19612.1961
C32.54671.54623.82012.83672.83672.18582.18581.09731.09951.0995
F41.46262.43383.82012.06772.06772.64682.64684.61684.15484.1548
H51.09682.18932.83672.06771.79323.07732.50983.83703.20582.6618
H61.09682.18932.83672.06771.79322.50983.07733.83702.66183.2058
H72.14661.09912.18582.64683.07732.50981.76832.52602.54523.1025
H82.14661.09912.18582.64682.50983.07731.76832.52603.10252.5452
H93.49772.18831.09734.61683.83703.83702.52602.52601.77651.7765
H102.81462.19611.09954.15483.20582.66182.54523.10251.77651.7800
H112.81462.19611.09954.15482.66183.20583.10252.54521.77651.7800

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 111.912 C1 C2 H7 108.543
C1 C2 H8 108.543 C2 C1 F4 108.965
C2 C1 H5 112.049 C2 C1 H6 112.049
C2 C3 H9 110.598 C2 C3 H10 111.080
C2 C3 H11 111.080 C3 C2 H7 110.294
C3 C2 H8 110.294 F4 C1 H5 106.919
F4 C1 H6 106.919 H5 C1 H6 109.675
H7 C2 H8 107.111 H9 C3 H10 107.933
H9 C3 H11 107.933 H10 C3 H11 108.087
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1
Energy calculated at MP2=FULL/6-31G
 hartrees
Energy at 0K-217.442044
Energy at 298.15K 
HF Energy-217.038804
Nuclear repulsion energy128.330463
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/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 3170 3012 22.29      
2 A 3160 3002 54.58      
3 A 3146 2989 34.15      
4 A 3112 2957 18.51      
5 A 3092 2938 27.85      
6 A 3066 2913 20.08      
7 A 3060 2907 22.46      
8 A 1589 1510 0.63      
9 A 1584 1505 8.28      
10 A 1571 1492 6.45      
11 A 1558 1480 2.06      
12 A 1489 1415 6.01      
13 A 1453 1381 9.72      
14 A 1445 1373 1.81      
15 A 1347 1280 0.39      
16 A 1291 1227 0.36      
17 A 1204 1144 1.98      
18 A 1155 1097 5.41      
19 A 1106 1051 10.31      
20 A 977 929 25.11      
21 A 950 903 24.23      
22 A 889 845 6.01      
23 A 796 757 1.16      
24 A 481 457 4.48      
25 A 320 304 2.13      
26 A 231 219 3.02      
27 A 147 140 3.77      

Unscaled Zero Point Vibrational Energy (zpe) 21694.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 20612.2 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 MP2=FULL/6-31G
ABC
0.45689 0.16811 0.13991

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.791 0.562 0.300
C2 -0.612 0.666 -0.293
C3 -1.526 -0.506 0.126
F4 1.411 -0.683 -0.167
H5 1.445 1.379 -0.025
H6 0.773 0.510 1.395
H7 -0.526 0.702 -1.389
H8 -1.047 1.626 0.029
H9 -2.517 -0.414 -0.338
H10 -1.081 -1.459 -0.185
H11 -1.660 -0.528 1.217

Atom - Atom Distances (Å)
  C1 C2 C3 F4 H5 H6 H7 H8 H9 H10 H11
C11.52672.55721.46611.09591.09692.14612.14133.50742.79632.8349
C21.52671.54402.43402.19312.18901.09971.10212.19022.17802.1917
C32.55721.54402.95653.52152.81582.18012.18721.09791.09651.0997
F41.46612.43402.95652.06672.06652.67583.37743.94022.60943.3718
H51.09592.19313.52152.06671.79582.49002.50434.35973.80183.8495
H61.09692.18902.81582.06651.79583.07812.53473.83173.13172.6510
H72.14611.09972.18012.67582.49003.07811.77022.51252.53463.0966
H82.14131.10212.18723.37742.50432.53471.77022.54123.09192.5352
H93.50742.19021.09793.94024.35973.83172.51252.54121.78211.7795
H102.79632.17801.09652.60943.80183.13172.53463.09191.78211.7797
H112.83492.19171.09973.37183.84952.65103.09662.53521.77951.7797

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 112.771 C1 C2 H7 108.504
C1 C2 H8 107.995 C2 C1 F4 108.816
C2 C1 H5 112.444 C2 C1 H6 112.061
C2 C3 H9 110.874 C2 C3 H10 109.989
C2 C3 H11 110.879 C3 C2 H7 109.970
C3 C2 H8 110.384 F4 C1 H5 106.654
F4 C1 H6 106.582 H5 C1 H6 109.961
H7 C2 H8 107.023 H9 C3 H10 108.614
H9 C3 H11 108.140 H10 C3 H11 108.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability