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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
B3LYPultrafine/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.7944 |
0.5149 |
0.2996 |
|
-0.8337 |
0.4656 |
0.2724 |
| C2 |
-0.5962 |
0.6478 |
-0.2862 |
|
0.5519 |
0.6795 |
-0.3010 |
| C3 |
-1.5429 |
-0.4820 |
0.1182 |
|
1.5718 |
-0.3646 |
0.1529 |
| F4 |
1.4154 |
-0.6538 |
-0.1698 |
|
-1.3620 |
-0.7600 |
-0.1642 |
| H5 |
1.4323 |
1.3540 |
0.0118 |
|
-1.5262 |
1.2462 |
-0.0516 |
| H6 |
0.7654 |
0.4445 |
1.3908 |
|
-0.8153 |
0.4337 |
1.3656 |
| H7 |
-0.5132 |
0.7016 |
-1.3755 |
|
0.4809 |
0.6910 |
-1.3925 |
| H8 |
-0.9965 |
1.6127 |
0.0445 |
|
0.8769 |
1.6813 |
0.0012 |
| H9 |
-2.5287 |
-0.3446 |
-0.3300 |
|
2.5515 |
-0.1710 |
-0.2878 |
| H10 |
-1.1575 |
-1.4493 |
-0.2067 |
|
1.2619 |
-1.3676 |
-0.1433 |
| H11 |
-1.6724 |
-0.5193 |
1.2031 |
|
1.6880 |
-0.3563 |
1.2400 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
F4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5147 |
2.5475 |
1.4043 |
1.0926 |
1.0938 |
2.1332 |
2.1160 |
3.4897 |
2.8151 |
2.8232 |
| C2 |
1.5147 |
|
1.5285 |
2.3988 |
2.1684 |
2.1697 |
1.0938 |
1.0957 |
2.1729 |
2.1725 |
2.1767 |
| C3 |
2.5475 |
1.5285 |
| 2.9773 |
3.4977 |
2.7940 |
2.1662 |
2.1660 |
1.0916 |
1.0908 |
1.0933 |
| F4 |
1.4043 |
2.3988 |
2.9773 |
| 2.0161 |
2.0160 |
2.6477 |
3.3167 |
3.9595 |
2.6934 |
3.3819 |
| H5 |
1.0926 |
2.1684 |
3.4977 |
2.0161 |
| 1.7815 |
2.4769 |
2.4428 |
4.3234 |
3.8228 |
3.8167 |
| H6 |
1.0938 |
2.1697 |
2.7940 |
2.0160 |
1.7815 |
| 3.0583 |
2.5063 |
3.7993 |
3.1363 |
2.6280 |
| H7 |
2.1332 |
1.0938 |
2.1662 |
2.6477 |
2.4769 |
3.0583 |
| 1.7550 |
2.5001 |
2.5314 |
3.0795 |
| H8 |
2.1160 |
1.0957 |
2.1660 |
3.3167 |
2.4428 |
2.5063 |
1.7550 |
| 2.5137 |
3.0766 |
2.5188 |
| H9 |
3.4897 |
2.1729 |
1.0916 |
3.9595 |
4.3234 |
3.7993 |
2.5001 |
2.5137 |
| 1.7652 |
1.7647 |
| H10 |
2.8151 |
2.1725 |
1.0908 |
2.6934 |
3.8228 |
3.1363 |
2.5314 |
3.0766 |
1.7652 |
| 1.7657 |
| H11 |
2.8232 |
2.1767 |
1.0933 |
3.3819 |
3.8167 |
2.6280 |
3.0795 |
2.5188 |
1.7647 |
1.7657 |
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Maximum atom distance is 4.3234Å
between atoms H5 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
113.670 |
|
C2 |
C1 |
F4 |
110.472 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H7 |
108.651 |
|
C1 |
C2 |
H8 |
107.218 |
|
C2 |
C1 |
H5 |
111.512 |
|
C2 |
C1 |
H6 |
111.537 |
|
C2 |
C3 |
H9 |
110.963 |
|
C2 |
C3 |
H10 |
110.972 |
|
C2 |
C3 |
H11 |
111.164 |
|
C3 |
C2 |
H7 |
110.290 |
|
C3 |
C2 |
H8 |
110.167 |
|
F4 |
C1 |
H5 |
107.029 |
|
F4 |
C1 |
H6 |
106.954 |
|
H5 |
C1 |
H6 |
109.132 |
|
H7 |
C2 |
H8 |
106.555 |
|
H9 |
C3 |
H10 |
107.965 |
|
H9 |
C3 |
H11 |
107.744 |
|
H10 |
C3 |
H11 |
107.887 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.