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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 C5H9N (Propanenitrile, 2,2-dimethyl-)
1A1 C3V
1910171554
InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3 INChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2904 |
|
-0.2904 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2255 |
|
1.2255 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4910 |
-0.8002 |
|
-0.8002 |
-1.4910 |
-0.0000 |
| C4 |
1.2913 |
-0.7455 |
-0.8002 |
|
-0.8002 |
0.7455 |
1.2913 |
| C5 |
-1.2913 |
-0.7455 |
-0.8002 |
|
-0.8002 |
0.7455 |
-1.2913 |
| N6 |
0.0000 |
0.0000 |
2.4538 |
|
2.4538 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4933 |
-1.9117 |
|
-1.9117 |
-1.4933 |
-0.0000 |
| H8 |
1.2932 |
-0.7466 |
-1.9117 |
|
-1.9117 |
0.7466 |
1.2932 |
| H9 |
-1.2932 |
-0.7466 |
-1.9117 |
|
-1.9117 |
0.7466 |
-1.2932 |
| H10 |
-0.9018 |
2.0302 |
-0.4415 |
|
-0.4415 |
-2.0302 |
-0.9018 |
| H11 |
0.9018 |
2.0302 |
-0.4415 |
|
-0.4415 |
-2.0302 |
0.9018 |
| H12 |
2.2091 |
-0.2341 |
-0.4415 |
|
-0.4415 |
0.2341 |
2.2091 |
| H13 |
1.3073 |
-1.7961 |
-0.4415 |
|
-0.4415 |
1.7961 |
1.3073 |
| H14 |
-1.3073 |
-1.7961 |
-0.4415 |
|
-0.4415 |
1.7961 |
-1.3073 |
| H15 |
-2.2091 |
-0.2341 |
-0.4415 |
|
-0.4415 |
0.2341 |
-2.2091 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.5159 |
1.5757 |
1.5757 |
1.5757 |
2.7443 |
2.2042 |
2.2042 |
2.2042 |
2.2266 |
2.2266 |
2.2266 |
2.2266 |
2.2266 |
2.2266 |
| C2 |
1.5159 |
| 2.5152 |
2.5152 |
2.5152 |
1.2284 |
3.4744 |
3.4744 |
3.4744 |
2.7773 |
2.7773 |
2.7773 |
2.7773 |
2.7773 |
2.7773 |
| C3 |
1.5757 |
2.5152 |
| 2.5825 |
2.5825 |
3.5793 |
1.1116 |
2.8134 |
2.8134 |
1.1102 |
1.1102 |
2.8257 |
3.5556 |
3.5556 |
2.8257 |
| C4 |
1.5757 |
2.5152 |
2.5825 |
| 2.5825 |
3.5793 |
2.8134 |
1.1116 |
2.8134 |
3.5556 |
2.8257 |
1.1102 |
1.1102 |
2.8257 |
3.5556 |
| C5 |
1.5757 |
2.5152 |
2.5825 |
2.5825 |
| 3.5793 |
2.8134 |
2.8134 |
1.1116 |
2.8257 |
3.5556 |
3.5556 |
2.8257 |
1.1102 |
1.1102 |
| N6 |
2.7443 |
1.2284 |
3.5793 |
3.5793 |
3.5793 |
| 4.6139 |
4.6139 |
4.6139 |
3.6494 |
3.6494 |
3.6494 |
3.6494 |
3.6494 |
3.6494 |
| H7 |
2.2042 |
3.4744 |
1.1116 |
2.8134 |
2.8134 |
4.6139 |
| 2.5864 |
2.5864 |
1.8064 |
1.8064 |
3.1663 |
3.8328 |
3.8328 |
3.1663 |
| H8 |
2.2042 |
3.4744 |
2.8134 |
1.1116 |
2.8134 |
4.6139 |
2.5864 |
| 2.5864 |
3.8328 |
3.1663 |
1.8064 |
1.8064 |
3.1663 |
3.8328 |
| H9 |
2.2042 |
3.4744 |
2.8134 |
2.8134 |
1.1116 |
4.6139 |
2.5864 |
2.5864 |
| 3.1663 |
3.8328 |
3.8328 |
3.1663 |
1.8064 |
1.8064 |
| H10 |
2.2266 |
2.7773 |
1.1102 |
3.5556 |
2.8257 |
3.6494 |
1.8064 |
3.8328 |
3.1663 |
| 1.8036 |
3.8477 |
4.4182 |
3.8477 |
2.6146 |
| H11 |
2.2266 |
2.7773 |
1.1102 |
2.8257 |
3.5556 |
3.6494 |
1.8064 |
3.1663 |
3.8328 |
1.8036 |
| 2.6146 |
3.8477 |
4.4182 |
3.8477 |
| H12 |
2.2266 |
2.7773 |
2.8257 |
1.1102 |
3.5556 |
3.6494 |
3.1663 |
1.8064 |
3.8328 |
3.8477 |
2.6146 |
| 1.8036 |
3.8477 |
4.4182 |
| H13 |
2.2266 |
2.7773 |
3.5556 |
1.1102 |
2.8257 |
3.6494 |
3.8328 |
1.8064 |
3.1663 |
4.4182 |
3.8477 |
1.8036 |
| 2.6146 |
3.8477 |
| H14 |
2.2266 |
2.7773 |
3.5556 |
2.8257 |
1.1102 |
3.6494 |
3.8328 |
3.1663 |
1.8064 |
3.8477 |
4.4182 |
3.8477 |
2.6146 |
| 1.8036 |
| H15 |
2.2266 |
2.7773 |
2.8257 |
3.5556 |
1.1102 |
3.6494 |
3.1663 |
3.8328 |
1.8064 |
2.6146 |
3.8477 |
4.4182 |
3.8477 |
1.8036 |
|
Maximum atom distance is 4.6139Å
between atoms N6 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
180.000 |
|
C2 |
C1 |
C3 |
108.873 |
|
C2 |
C1 |
C4 |
108.873 |
|
C2 |
C1 |
C5 |
108.873 |
|
C3 |
C1 |
C4 |
110.062 |
|
C3 |
C1 |
C5 |
110.062 |
|
C4 |
C1 |
C5 |
110.062 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
108.990 |
|
C1 |
C3 |
H10 |
110.795 |
|
C1 |
C3 |
H11 |
110.795 |
|
C1 |
C4 |
H8 |
108.990 |
|
C1 |
C4 |
H12 |
110.795 |
|
C1 |
C4 |
H13 |
110.795 |
|
C1 |
C5 |
H9 |
108.990 |
|
C1 |
C5 |
H14 |
110.795 |
|
C1 |
C5 |
H15 |
110.795 |
|
H7 |
C3 |
H10 |
108.789 |
|
H7 |
C3 |
H11 |
108.789 |
|
H8 |
C4 |
H12 |
108.789 |
|
H8 |
C4 |
H13 |
108.789 |
|
H9 |
C5 |
H14 |
108.789 |
|
H9 |
C5 |
H15 |
108.789 |
|
H10 |
C3 |
H11 |
108.638 |
|
H12 |
C4 |
H13 |
108.638 |
|
H14 |
C5 |
H15 |
108.638 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.