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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
B1B95/6-31+G**
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2789 |
|
-0.2789 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.1926 |
|
1.1926 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4554 |
-0.7694 |
|
-0.7694 |
1.4554 |
0.0000 |
| C4 |
1.2604 |
-0.7277 |
-0.7694 |
|
-0.7694 |
-0.7277 |
1.2604 |
| C5 |
-1.2604 |
-0.7277 |
-0.7694 |
|
-0.7694 |
-0.7277 |
-1.2604 |
| N6 |
0.0000 |
0.0000 |
2.3527 |
|
2.3527 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4653 |
-1.8626 |
|
-1.8626 |
1.4653 |
0.0000 |
| H8 |
1.2690 |
-0.7327 |
-1.8626 |
|
-1.8626 |
-0.7327 |
1.2690 |
| H9 |
-1.2690 |
-0.7327 |
-1.8626 |
|
-1.8626 |
-0.7327 |
-1.2690 |
| H10 |
-0.8856 |
1.9893 |
-0.4191 |
|
-0.4191 |
1.9893 |
-0.8856 |
| H11 |
0.8856 |
1.9893 |
-0.4191 |
|
-0.4191 |
1.9893 |
0.8856 |
| H12 |
2.1656 |
-0.2277 |
-0.4191 |
|
-0.4191 |
-0.2277 |
2.1656 |
| H13 |
1.2800 |
-1.7616 |
-0.4191 |
|
-0.4191 |
-1.7616 |
1.2800 |
| H14 |
-1.2800 |
-1.7616 |
-0.4191 |
|
-0.4191 |
-1.7616 |
-1.2800 |
| H15 |
-2.1656 |
-0.2277 |
-0.4191 |
|
-0.4191 |
-0.2277 |
-2.1656 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4715 |
1.5358 |
1.5358 |
1.5358 |
2.6317 |
2.1576 |
2.1576 |
2.1576 |
2.1820 |
2.1820 |
2.1820 |
2.1820 |
2.1820 |
2.1820 |
| C2 |
1.4715 |
| 2.4428 |
2.4428 |
2.4428 |
1.1602 |
3.3884 |
3.3884 |
3.3884 |
2.7091 |
2.7091 |
2.7091 |
2.7091 |
2.7091 |
2.7091 |
| C3 |
1.5358 |
2.4428 |
| 2.5208 |
2.5208 |
3.4447 |
1.0933 |
2.7556 |
2.7556 |
1.0919 |
1.0919 |
2.7650 |
3.4800 |
3.4800 |
2.7650 |
| C4 |
1.5358 |
2.4428 |
2.5208 |
| 2.5208 |
3.4447 |
2.7556 |
1.0933 |
2.7556 |
3.4800 |
2.7650 |
1.0919 |
1.0919 |
2.7650 |
3.4800 |
| C5 |
1.5358 |
2.4428 |
2.5208 |
2.5208 |
| 3.4447 |
2.7556 |
2.7556 |
1.0933 |
2.7650 |
3.4800 |
3.4800 |
2.7650 |
1.0919 |
1.0919 |
| N6 |
2.6317 |
1.1602 |
3.4447 |
3.4447 |
3.4447 |
| 4.4628 |
4.4628 |
4.4628 |
3.5249 |
3.5249 |
3.5249 |
3.5249 |
3.5249 |
3.5249 |
| H7 |
2.1576 |
3.3884 |
1.0933 |
2.7556 |
2.7556 |
4.4628 |
| 2.5381 |
2.5381 |
1.7727 |
1.7727 |
3.1048 |
3.7597 |
3.7597 |
3.1048 |
| H8 |
2.1576 |
3.3884 |
2.7556 |
1.0933 |
2.7556 |
4.4628 |
2.5381 |
| 2.5381 |
3.7597 |
3.1048 |
1.7727 |
1.7727 |
3.1048 |
3.7597 |
| H9 |
2.1576 |
3.3884 |
2.7556 |
2.7556 |
1.0933 |
4.4628 |
2.5381 |
2.5381 |
| 3.1048 |
3.7597 |
3.7597 |
3.1048 |
1.7727 |
1.7727 |
| H10 |
2.1820 |
2.7091 |
1.0919 |
3.4800 |
2.7650 |
3.5249 |
1.7727 |
3.7597 |
3.1048 |
| 1.7713 |
3.7716 |
4.3312 |
3.7716 |
2.5599 |
| H11 |
2.1820 |
2.7091 |
1.0919 |
2.7650 |
3.4800 |
3.5249 |
1.7727 |
3.1048 |
3.7597 |
1.7713 |
| 2.5599 |
3.7716 |
4.3312 |
3.7716 |
| H12 |
2.1820 |
2.7091 |
2.7650 |
1.0919 |
3.4800 |
3.5249 |
3.1048 |
1.7727 |
3.7597 |
3.7716 |
2.5599 |
| 1.7713 |
3.7716 |
4.3312 |
| H13 |
2.1820 |
2.7091 |
3.4800 |
1.0919 |
2.7650 |
3.5249 |
3.7597 |
1.7727 |
3.1048 |
4.3312 |
3.7716 |
1.7713 |
| 2.5599 |
3.7716 |
| H14 |
2.1820 |
2.7091 |
3.4800 |
2.7650 |
1.0919 |
3.5249 |
3.7597 |
3.1048 |
1.7727 |
3.7716 |
4.3312 |
3.7716 |
2.5599 |
| 1.7713 |
| H15 |
2.1820 |
2.7091 |
2.7650 |
3.4800 |
1.0919 |
3.5249 |
3.1048 |
3.7597 |
1.7727 |
2.5599 |
3.7716 |
4.3312 |
3.7716 |
1.7713 |
|
Maximum atom distance is 4.4628Å
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 |
108.625 |
|
C2 |
C1 |
C4 |
108.625 |
|
C2 |
C1 |
C5 |
108.625 |
|
C3 |
C1 |
C4 |
110.304 |
|
C3 |
C1 |
C5 |
110.304 |
|
C4 |
C1 |
C5 |
110.304 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.148 |
|
C1 |
C3 |
H10 |
111.158 |
|
C1 |
C3 |
H11 |
111.158 |
|
C1 |
C4 |
H8 |
109.148 |
|
C1 |
C4 |
H12 |
111.158 |
|
C1 |
C4 |
H13 |
111.158 |
|
C1 |
C5 |
H9 |
109.148 |
|
C1 |
C5 |
H14 |
111.158 |
|
C1 |
C5 |
H15 |
111.158 |
|
H7 |
C3 |
H10 |
108.443 |
|
H7 |
C3 |
H11 |
108.443 |
|
H8 |
C4 |
H12 |
108.443 |
|
H8 |
C4 |
H13 |
108.443 |
|
H9 |
C5 |
H14 |
108.443 |
|
H9 |
C5 |
H15 |
108.443 |
|
H10 |
C3 |
H11 |
108.413 |
|
H12 |
C4 |
H13 |
108.413 |
|
H14 |
C5 |
H15 |
108.413 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.