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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 NH3BF3 (Amminetrifluoroboron)
1A1 C3V
1910171554
InChI=1S/BF3H3N/c2-1(3,4)5/h5H3 INChIKey=KSFLLKZSRZJUQP-UHFFFAOYSA-N
HSEh1PBE/3-21G*
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
1.4673 |
|
1.4673 |
0.0000 |
0.0000 |
B2 |
0.0000 |
0.0000 |
-0.2077 |
|
-0.2077 |
0.0000 |
0.0000 |
F3 |
0.0000 |
1.3424 |
-0.5426 |
|
-0.5426 |
0.0900 |
1.3393 |
F4 |
1.1625 |
-0.6712 |
-0.5426 |
|
-0.5426 |
1.1149 |
-0.7476 |
F5 |
-1.1625 |
-0.6712 |
-0.5426 |
|
-0.5426 |
-1.2049 |
-0.5917 |
H6 |
0.0000 |
-0.9688 |
1.8058 |
|
1.8058 |
-0.0649 |
-0.9666 |
H7 |
0.8390 |
0.4844 |
1.8058 |
|
1.8058 |
0.8696 |
0.4271 |
H8 |
-0.8390 |
0.4844 |
1.8058 |
|
1.8058 |
-0.8046 |
0.5395 |
Atom - Atom Distances (Å)
|
N1 |
B2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
N1 |
| 1.6750 |
2.4170 |
2.4170 |
2.4170 |
1.0262 |
1.0262 |
1.0262 |
B2 |
1.6750 |
|
1.3835 |
1.3835 |
1.3835 |
2.2344 |
2.2344 |
2.2344 |
F3 |
2.4170 |
1.3835 |
| 2.3250 |
2.3250 |
3.2949 |
2.6373 |
2.6373 |
F4 |
2.4170 |
1.3835 |
2.3250 |
| 2.3250 |
2.6373 |
2.6373 |
3.2949 |
F5 |
2.4170 |
1.3835 |
2.3250 |
2.3250 |
| 2.6373 |
3.2949 |
2.6373 |
H6 |
1.0262 |
2.2344 |
3.2949 |
2.6373 |
2.6373 |
| 1.6780 |
1.6780 |
H7 |
1.0262 |
2.2344 |
2.6373 |
2.6373 |
3.2949 |
1.6780 |
| 1.6780 |
H8 |
1.0262 |
2.2344 |
2.6373 |
3.2949 |
2.6373 |
1.6780 |
1.6780 |
|
Maximum atom distance is 3.2949Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B2 |
F3 |
104.011 |
|
N1 |
B2 |
F4 |
104.011 |
N1 |
B2 |
F5 |
104.011 |
|
F3 |
B2 |
F4 |
114.335 |
F3 |
B2 |
F5 |
114.335 |
|
F4 |
B2 |
F5 |
114.335 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
N1 |
H6 |
109.261 |
|
B2 |
N1 |
H7 |
109.261 |
B2 |
N1 |
H8 |
109.261 |
|
H6 |
N1 |
H7 |
109.681 |
H6 |
N1 |
H8 |
109.681 |
|
H7 |
N1 |
H8 |
109.681 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.