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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
MP3=FULL/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 |
-0.2808 |
|
0.0000 |
-0.2808 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.1967 |
|
-0.0000 |
1.1967 |
0.0000 |
| C3 |
0.0000 |
1.4613 |
-0.7713 |
|
1.4613 |
-0.7713 |
0.0000 |
| C4 |
1.2655 |
-0.7306 |
-0.7713 |
|
-0.7306 |
-0.7713 |
1.2655 |
| C5 |
-1.2655 |
-0.7306 |
-0.7713 |
|
-0.7306 |
-0.7713 |
-1.2655 |
| N6 |
0.0000 |
0.0000 |
2.3542 |
|
-0.0000 |
2.3542 |
0.0000 |
| H7 |
0.0000 |
1.4709 |
-1.8590 |
|
1.4709 |
-1.8590 |
0.0000 |
| H8 |
1.2738 |
-0.7354 |
-1.8590 |
|
-0.7354 |
-1.8590 |
1.2738 |
| H9 |
-1.2738 |
-0.7354 |
-1.8590 |
|
-0.7354 |
-1.8590 |
-1.2738 |
| H10 |
-0.8822 |
1.9908 |
-0.4191 |
|
1.9908 |
-0.4191 |
-0.8822 |
| H11 |
0.8822 |
1.9908 |
-0.4191 |
|
1.9908 |
-0.4191 |
0.8822 |
| H12 |
2.1652 |
-0.2314 |
-0.4191 |
|
-0.2314 |
-0.4191 |
2.1652 |
| H13 |
1.2830 |
-1.7594 |
-0.4191 |
|
-1.7594 |
-0.4191 |
1.2830 |
| H14 |
-1.2830 |
-1.7594 |
-0.4191 |
|
-1.7594 |
-0.4191 |
-1.2830 |
| H15 |
-2.1652 |
-0.2314 |
-0.4191 |
|
-0.2314 |
-0.4191 |
-2.1652 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4776 |
1.5414 |
1.5414 |
1.5414 |
2.6351 |
2.1573 |
2.1573 |
2.1573 |
2.1819 |
2.1819 |
2.1819 |
2.1819 |
2.1819 |
2.1819 |
| C2 |
1.4776 |
| 2.4512 |
2.4512 |
2.4512 |
1.1575 |
3.3913 |
3.3913 |
3.3913 |
2.7116 |
2.7116 |
2.7116 |
2.7116 |
2.7116 |
2.7116 |
| C3 |
1.5414 |
2.4512 |
| 2.5310 |
2.5310 |
3.4503 |
1.0877 |
2.7624 |
2.7624 |
1.0876 |
1.0876 |
2.7708 |
3.4847 |
3.4847 |
2.7708 |
| C4 |
1.5414 |
2.4512 |
2.5310 |
| 2.5310 |
3.4503 |
2.7624 |
1.0877 |
2.7624 |
3.4847 |
2.7708 |
1.0876 |
1.0876 |
2.7708 |
3.4847 |
| C5 |
1.5414 |
2.4512 |
2.5310 |
2.5310 |
| 3.4503 |
2.7624 |
2.7624 |
1.0877 |
2.7708 |
3.4847 |
3.4847 |
2.7708 |
1.0876 |
1.0876 |
| N6 |
2.6351 |
1.1575 |
3.4503 |
3.4503 |
3.4503 |
| 4.4626 |
4.4626 |
4.4626 |
3.5261 |
3.5261 |
3.5261 |
3.5261 |
3.5261 |
3.5261 |
| H7 |
2.1573 |
3.3913 |
1.0877 |
2.7624 |
2.7624 |
4.4626 |
| 2.5476 |
2.5476 |
1.7669 |
1.7669 |
3.1079 |
3.7622 |
3.7622 |
3.1079 |
| H8 |
2.1573 |
3.3913 |
2.7624 |
1.0877 |
2.7624 |
4.4626 |
2.5476 |
| 2.5476 |
3.7622 |
3.1079 |
1.7669 |
1.7669 |
3.1079 |
3.7622 |
| H9 |
2.1573 |
3.3913 |
2.7624 |
2.7624 |
1.0877 |
4.4626 |
2.5476 |
2.5476 |
| 3.1079 |
3.7622 |
3.7622 |
3.1079 |
1.7669 |
1.7669 |
| H10 |
2.1819 |
2.7116 |
1.0876 |
3.4847 |
2.7708 |
3.5261 |
1.7669 |
3.7622 |
3.1079 |
| 1.7644 |
3.7716 |
4.3304 |
3.7716 |
2.5660 |
| H11 |
2.1819 |
2.7116 |
1.0876 |
2.7708 |
3.4847 |
3.5261 |
1.7669 |
3.1079 |
3.7622 |
1.7644 |
| 2.5660 |
3.7716 |
4.3304 |
3.7716 |
| H12 |
2.1819 |
2.7116 |
2.7708 |
1.0876 |
3.4847 |
3.5261 |
3.1079 |
1.7669 |
3.7622 |
3.7716 |
2.5660 |
| 1.7644 |
3.7716 |
4.3304 |
| H13 |
2.1819 |
2.7116 |
3.4847 |
1.0876 |
2.7708 |
3.5261 |
3.7622 |
1.7669 |
3.1079 |
4.3304 |
3.7716 |
1.7644 |
| 2.5660 |
3.7716 |
| H14 |
2.1819 |
2.7116 |
3.4847 |
2.7708 |
1.0876 |
3.5261 |
3.7622 |
3.1079 |
1.7669 |
3.7716 |
4.3304 |
3.7716 |
2.5660 |
| 1.7644 |
| H15 |
2.1819 |
2.7116 |
2.7708 |
3.4847 |
1.0876 |
3.5261 |
3.1079 |
3.7622 |
1.7669 |
2.5660 |
3.7716 |
4.3304 |
3.7716 |
1.7644 |
|
Maximum atom distance is 4.4626Å
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 |
108.554 |
|
C2 |
C1 |
C4 |
108.554 |
|
C2 |
C1 |
C5 |
108.554 |
|
C3 |
C1 |
C4 |
110.373 |
|
C3 |
C1 |
C5 |
110.373 |
|
C4 |
C1 |
C5 |
110.373 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.060 |
|
C1 |
C3 |
H10 |
111.012 |
|
C1 |
C3 |
H11 |
111.012 |
|
C1 |
C4 |
H8 |
109.060 |
|
C1 |
C4 |
H12 |
111.012 |
|
C1 |
C4 |
H13 |
111.012 |
|
C1 |
C5 |
H9 |
109.060 |
|
C1 |
C5 |
H14 |
111.012 |
|
C1 |
C5 |
H15 |
111.012 |
|
H7 |
C3 |
H10 |
108.635 |
|
H7 |
C3 |
H11 |
108.635 |
|
H8 |
C4 |
H12 |
108.635 |
|
H8 |
C4 |
H13 |
108.635 |
|
H9 |
C5 |
H14 |
108.635 |
|
H9 |
C5 |
H15 |
108.635 |
|
H10 |
C3 |
H11 |
108.425 |
|
H12 |
C4 |
H13 |
108.425 |
|
H14 |
C5 |
H15 |
108.425 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.