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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CH2FCH2CH3 (1-Fluoropropane)
1A C1 gauche
1910171554
InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3 INChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N
B2PLYP/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7903 |
0.5142 |
0.3020 |
|
0.7505 |
0.5739 |
0.2958 |
| C2 |
-0.5944 |
0.6496 |
-0.2881 |
|
-0.6331 |
0.6003 |
-0.3116 |
| C3 |
-1.5324 |
-0.4824 |
0.1187 |
|
-1.4980 |
-0.5810 |
0.1165 |
| F4 |
1.4053 |
-0.6522 |
-0.1716 |
|
1.4477 |
-0.5606 |
-0.1397 |
| H5 |
1.4320 |
1.3486 |
0.0214 |
|
1.3383 |
1.4419 |
-0.0010 |
| H6 |
0.7568 |
0.4351 |
1.3895 |
|
0.7096 |
0.5216 |
1.3846 |
| H7 |
-0.5068 |
0.6997 |
-1.3745 |
|
-0.5362 |
0.6274 |
-1.3980 |
| H8 |
-0.9956 |
1.6114 |
0.0409 |
|
-1.1016 |
1.5414 |
-0.0130 |
| H9 |
-2.5184 |
-0.3509 |
-0.3241 |
|
-2.4852 |
-0.5277 |
-0.3396 |
| H10 |
-1.1419 |
-1.4447 |
-0.2063 |
|
-1.0402 |
-1.5232 |
-0.1783 |
| H11 |
-1.6542 |
-0.5176 |
1.2018 |
|
-1.6299 |
-0.5955 |
1.1989 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5112 |
2.5341 |
1.4011 |
1.0895 |
1.0908 |
2.1278 |
2.1122 |
3.4767 |
2.7981 |
2.8017 |
| C2 |
1.5112 |
|
1.5254 |
2.3889 |
2.1659 |
2.1647 |
1.0911 |
1.0929 |
2.1688 |
2.1663 |
2.1692 |
| C3 |
2.5341 |
1.5254 |
| 2.9568 |
3.4857 |
2.7744 |
2.1631 |
2.1629 |
1.0888 |
1.0882 |
1.0905 |
| F4 |
1.4011 |
2.3889 |
2.9568 |
| 2.0103 |
2.0099 |
2.6326 |
3.3065 |
3.9381 |
2.6679 |
3.3563 |
| H5 |
1.0895 |
2.1659 |
3.4857 |
2.0103 |
| 1.7782 |
2.4756 |
2.4419 |
4.3143 |
3.8053 |
3.7948 |
| H6 |
1.0908 |
2.1647 |
2.7744 |
2.0099 |
1.7782 |
| 3.0506 |
2.5047 |
3.7790 |
3.1122 |
2.5992 |
| H7 |
2.1278 |
1.0911 |
2.1631 |
2.6326 |
2.4756 |
3.0506 |
| 1.7532 |
2.5007 |
2.5232 |
3.0717 |
| H8 |
2.1122 |
1.0929 |
2.1629 |
3.3065 |
2.4419 |
2.5047 |
1.7532 |
| 2.5104 |
3.0696 |
2.5127 |
| H9 |
3.4767 |
2.1688 |
1.0888 |
3.9381 |
4.3143 |
3.7790 |
2.5007 |
2.5104 |
| 1.7621 |
1.7616 |
| H10 |
2.7981 |
2.1663 |
1.0882 |
2.6679 |
3.8053 |
3.1122 |
2.5232 |
3.0696 |
1.7621 |
| 1.7621 |
| H11 |
2.8017 |
2.1692 |
1.0905 |
3.3563 |
3.7948 |
2.5992 |
3.0717 |
2.5127 |
1.7616 |
1.7621 |
|
Maximum atom distance is 4.3143Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.128 |
|
C2 |
C1 |
F4 |
110.167 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.626 |
|
C1 |
C2 |
H8 |
107.318 |
|
C2 |
C1 |
H5 |
111.748 |
|
C2 |
C1 |
H6 |
111.576 |
|
C2 |
C3 |
H9 |
111.022 |
|
C2 |
C3 |
H10 |
110.853 |
|
C2 |
C3 |
H11 |
110.942 |
|
C3 |
C2 |
H7 |
110.424 |
|
C3 |
C2 |
H8 |
110.308 |
|
F4 |
C1 |
H5 |
106.975 |
|
F4 |
C1 |
H6 |
106.864 |
|
H5 |
C1 |
H6 |
109.291 |
|
H7 |
C2 |
H8 |
106.789 |
|
H9 |
C3 |
H10 |
108.081 |
|
H9 |
C3 |
H11 |
107.861 |
|
H10 |
C3 |
H11 |
107.951 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.