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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
mPW1PW91/aug-cc-pVDZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2813 |
|
-0.2813 |
-0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.1920 |
|
1.1920 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4569 |
-0.7688 |
|
-0.7688 |
-1.4569 |
0.0000 |
| C4 |
1.2617 |
-0.7284 |
-0.7688 |
|
-0.7688 |
0.7284 |
-1.2617 |
| C5 |
-1.2617 |
-0.7284 |
-0.7688 |
|
-0.7688 |
0.7284 |
1.2617 |
| N6 |
0.0000 |
0.0000 |
2.3514 |
|
2.3514 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4712 |
-1.8657 |
|
-1.8657 |
-1.4712 |
0.0000 |
| H8 |
1.2741 |
-0.7356 |
-1.8657 |
|
-1.8657 |
0.7356 |
-1.2741 |
| H9 |
-1.2741 |
-0.7356 |
-1.8657 |
|
-1.8657 |
0.7356 |
1.2741 |
| H10 |
-0.8884 |
1.9918 |
-0.4148 |
|
-0.4148 |
-1.9918 |
0.8884 |
| H11 |
0.8884 |
1.9918 |
-0.4148 |
|
-0.4148 |
-1.9918 |
-0.8884 |
| H12 |
2.1691 |
-0.2266 |
-0.4148 |
|
-0.4148 |
0.2266 |
-2.1691 |
| H13 |
1.2808 |
-1.7652 |
-0.4148 |
|
-0.4148 |
1.7652 |
-1.2808 |
| H14 |
-1.2808 |
-1.7652 |
-0.4148 |
|
-0.4148 |
1.7652 |
1.2808 |
| H15 |
-2.1691 |
-0.2266 |
-0.4148 |
|
-0.4148 |
0.2266 |
2.1691 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4733 |
1.5362 |
1.5362 |
1.5362 |
2.6327 |
2.1621 |
2.1621 |
2.1621 |
2.1850 |
2.1850 |
2.1850 |
2.1850 |
2.1850 |
2.1850 |
| C2 |
1.4733 |
| 2.4427 |
2.4427 |
2.4427 |
1.1595 |
3.3932 |
3.3932 |
3.3932 |
2.7089 |
2.7089 |
2.7089 |
2.7089 |
2.7089 |
2.7089 |
| C3 |
1.5362 |
2.4427 |
| 2.5234 |
2.5234 |
3.4435 |
1.0970 |
2.7629 |
2.7629 |
1.0957 |
1.0957 |
2.7684 |
3.4853 |
3.4853 |
2.7684 |
| C4 |
1.5362 |
2.4427 |
2.5234 |
| 2.5234 |
3.4435 |
2.7629 |
1.0970 |
2.7629 |
3.4853 |
2.7684 |
1.0957 |
1.0957 |
2.7684 |
3.4853 |
| C5 |
1.5362 |
2.4427 |
2.5234 |
2.5234 |
| 3.4435 |
2.7629 |
2.7629 |
1.0970 |
2.7684 |
3.4853 |
3.4853 |
2.7684 |
1.0957 |
1.0957 |
| N6 |
2.6327 |
1.1595 |
3.4435 |
3.4435 |
3.4435 |
| 4.4663 |
4.4663 |
4.4663 |
3.5226 |
3.5226 |
3.5226 |
3.5226 |
3.5226 |
3.5226 |
| H7 |
2.1621 |
3.3932 |
1.0970 |
2.7629 |
2.7629 |
4.4663 |
| 2.5482 |
2.5482 |
1.7791 |
1.7791 |
3.1133 |
3.7709 |
3.7709 |
3.1133 |
| H8 |
2.1621 |
3.3932 |
2.7629 |
1.0970 |
2.7629 |
4.4663 |
2.5482 |
| 2.5482 |
3.7709 |
3.1133 |
1.7791 |
1.7791 |
3.1133 |
3.7709 |
| H9 |
2.1621 |
3.3932 |
2.7629 |
2.7629 |
1.0970 |
4.4663 |
2.5482 |
2.5482 |
| 3.1133 |
3.7709 |
3.7709 |
3.1133 |
1.7791 |
1.7791 |
| H10 |
2.1850 |
2.7089 |
1.0957 |
3.4853 |
2.7684 |
3.5226 |
1.7791 |
3.7709 |
3.1133 |
| 1.7767 |
3.7775 |
4.3382 |
3.7775 |
2.5615 |
| H11 |
2.1850 |
2.7089 |
1.0957 |
2.7684 |
3.4853 |
3.5226 |
1.7791 |
3.1133 |
3.7709 |
1.7767 |
| 2.5615 |
3.7775 |
4.3382 |
3.7775 |
| H12 |
2.1850 |
2.7089 |
2.7684 |
1.0957 |
3.4853 |
3.5226 |
3.1133 |
1.7791 |
3.7709 |
3.7775 |
2.5615 |
| 1.7767 |
3.7775 |
4.3382 |
| H13 |
2.1850 |
2.7089 |
3.4853 |
1.0957 |
2.7684 |
3.5226 |
3.7709 |
1.7791 |
3.1133 |
4.3382 |
3.7775 |
1.7767 |
| 2.5615 |
3.7775 |
| H14 |
2.1850 |
2.7089 |
3.4853 |
2.7684 |
1.0957 |
3.5226 |
3.7709 |
3.1133 |
1.7791 |
3.7775 |
4.3382 |
3.7775 |
2.5615 |
| 1.7767 |
| H15 |
2.1850 |
2.7089 |
2.7684 |
3.4853 |
1.0957 |
3.5226 |
3.1133 |
3.7709 |
1.7791 |
2.5615 |
3.7775 |
4.3382 |
3.7775 |
1.7767 |
|
Maximum atom distance is 4.4663Å
between atoms N6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
N6 |
180.000 |
|
C2 |
C1 |
C3 |
108.499 |
|
C2 |
C1 |
C4 |
108.499 |
|
C2 |
C1 |
C5 |
108.499 |
|
C3 |
C1 |
C4 |
110.426 |
|
C3 |
C1 |
C5 |
110.426 |
|
C4 |
C1 |
C5 |
110.426 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.249 |
|
C1 |
C3 |
H10 |
111.130 |
|
C1 |
C3 |
H11 |
111.130 |
|
C1 |
C4 |
H8 |
109.249 |
|
C1 |
C4 |
H12 |
111.130 |
|
C1 |
C4 |
H13 |
111.130 |
|
C1 |
C5 |
H9 |
109.249 |
|
C1 |
C5 |
H14 |
111.130 |
|
C1 |
C5 |
H15 |
111.130 |
|
H7 |
C3 |
H10 |
108.458 |
|
H7 |
C3 |
H11 |
108.458 |
|
H8 |
C4 |
H12 |
108.457 |
|
H8 |
C4 |
H13 |
108.458 |
|
H9 |
C5 |
H14 |
108.458 |
|
H9 |
C5 |
H15 |
108.457 |
|
H10 |
C3 |
H11 |
108.339 |
|
H12 |
C4 |
H13 |
108.339 |
|
H14 |
C5 |
H15 |
108.339 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.