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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
B1B95/STO-3G
Point group is C3v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
0.0000 |
0.0000 |
1.6398 |
|
0.0000 |
-1.6398 |
-0.0000 |
B2 |
0.0000 |
0.0000 |
-0.3789 |
|
0.0000 |
0.3789 |
0.0000 |
F3 |
0.0000 |
1.3330 |
-0.5835 |
|
1.3330 |
0.5835 |
0.0000 |
F4 |
1.1544 |
-0.6665 |
-0.5835 |
|
-0.6665 |
0.5835 |
-1.1544 |
F5 |
-1.1544 |
-0.6665 |
-0.5835 |
|
-0.6665 |
0.5835 |
1.1544 |
H6 |
0.0000 |
-0.9634 |
2.0567 |
|
-0.9634 |
-2.0567 |
-0.0000 |
H7 |
0.8343 |
0.4817 |
2.0567 |
|
0.4817 |
-2.0567 |
-0.8343 |
H8 |
-0.8343 |
0.4817 |
2.0567 |
|
0.4817 |
-2.0567 |
0.8343 |
Atom - Atom Distances (Å)
|
N1 |
B2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
N1 |
| 2.0187 |
2.5923 |
2.5923 |
2.5923 |
1.0497 |
1.0497 |
1.0497 |
B2 |
2.0187 |
|
1.3486 |
1.3486 |
1.3486 |
2.6192 |
2.6192 |
2.6192 |
F3 |
2.5923 |
1.3486 |
| 2.3088 |
2.3088 |
3.4991 |
2.8968 |
2.8968 |
F4 |
2.5923 |
1.3486 |
2.3088 |
| 2.3088 |
2.8968 |
2.8968 |
3.4991 |
F5 |
2.5923 |
1.3486 |
2.3088 |
2.3088 |
| 2.8968 |
3.4991 |
2.8968 |
H6 |
1.0497 |
2.6192 |
3.4991 |
2.8968 |
2.8968 |
| 1.6686 |
1.6686 |
H7 |
1.0497 |
2.6192 |
2.8968 |
2.8968 |
3.4991 |
1.6686 |
| 1.6686 |
H8 |
1.0497 |
2.6192 |
2.8968 |
3.4991 |
2.8968 |
1.6686 |
1.6686 |
|
Maximum atom distance is 3.4991Å
between atoms F3 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
B2 |
F3 |
98.725 |
|
N1 |
B2 |
F4 |
98.725 |
N1 |
B2 |
F5 |
98.725 |
|
F3 |
B2 |
F4 |
117.741 |
F3 |
B2 |
F5 |
117.741 |
|
F4 |
B2 |
F5 |
117.741 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
B2 |
N1 |
H6 |
113.400 |
|
B2 |
N1 |
H7 |
113.400 |
B2 |
N1 |
H8 |
113.400 |
|
H6 |
N1 |
H7 |
105.272 |
H6 |
N1 |
H8 |
105.272 |
|
H7 |
N1 |
H8 |
105.272 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.