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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 CF3CN (Acetonitrile, trifluoro-)
1A1 C3V
1910171554
InChI=1S/C2F3N/c3-2(4,5)1-6 INChIKey=SFFUEHODRAXXIA-UHFFFAOYSA-N
HF/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
-0.3067 |
|
-0.3067 |
0.0000 |
0.0000 |
C2 |
0.0000 |
0.0000 |
1.1478 |
|
1.1478 |
0.0000 |
0.0000 |
N3 |
0.0000 |
0.0000 |
2.2814 |
|
2.2814 |
0.0000 |
0.0000 |
F4 |
0.0000 |
1.2560 |
-0.7784 |
|
-0.7784 |
1.1266 |
-0.5554 |
F5 |
1.0878 |
-0.6280 |
-0.7784 |
|
-0.7784 |
-0.0823 |
1.2533 |
F6 |
-1.0878 |
-0.6280 |
-0.7784 |
|
-0.7784 |
-1.0443 |
-0.6979 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
F4 |
F5 |
F6 |
C1 |
|
1.4545 |
2.5881 |
1.3417 |
1.3417 |
1.3417 |
C2 |
1.4545 |
|
1.1336 |
2.2995 |
2.2995 |
2.2995 |
N3 |
2.5881 |
1.1336 |
| 3.3076 |
3.3076 |
3.3076 |
F4 |
1.3417 |
2.2995 |
3.3076 |
| 2.1755 |
2.1755 |
F5 |
1.3417 |
2.2995 |
3.3076 |
2.1755 |
| 2.1755 |
F6 |
1.3417 |
2.2995 |
3.3076 |
2.1755 |
2.1755 |
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Maximum atom distance is 3.3076Å
between atoms N3 and F5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
180.000 |
|
C2 |
C1 |
F4 |
110.583 |
C2 |
C1 |
F5 |
110.583 |
|
C2 |
C1 |
F6 |
110.583 |
F4 |
C1 |
F5 |
108.337 |
|
F4 |
C1 |
F6 |
108.337 |
F5 |
C1 |
F6 |
108.337 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.