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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
B3LYP/3-21G*
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2717 |
|
-0.2717 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.1977 |
|
1.1977 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4679 |
-0.7754 |
|
-0.7754 |
-1.4679 |
0.0000 |
| C4 |
1.2713 |
-0.7340 |
-0.7754 |
|
-0.7754 |
0.7340 |
1.2713 |
| C5 |
-1.2713 |
-0.7340 |
-0.7754 |
|
-0.7754 |
0.7340 |
-1.2713 |
| N6 |
0.0000 |
0.0000 |
2.3626 |
|
2.3626 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4695 |
-1.8709 |
|
-1.8709 |
-1.4695 |
0.0000 |
| H8 |
1.2727 |
-0.7348 |
-1.8709 |
|
-1.8709 |
0.7348 |
1.2727 |
| H9 |
-1.2727 |
-0.7348 |
-1.8709 |
|
-1.8709 |
0.7348 |
-1.2727 |
| H10 |
-0.8905 |
1.9961 |
-0.4207 |
|
-0.4207 |
-1.9961 |
-0.8905 |
| H11 |
0.8905 |
1.9961 |
-0.4207 |
|
-0.4207 |
-1.9961 |
0.8905 |
| H12 |
2.1739 |
-0.2269 |
-0.4207 |
|
-0.4207 |
0.2269 |
2.1739 |
| H13 |
1.2834 |
-1.7692 |
-0.4207 |
|
-0.4207 |
1.7692 |
1.2834 |
| H14 |
-1.2834 |
-1.7692 |
-0.4207 |
|
-0.4207 |
1.7692 |
-1.2834 |
| H15 |
-2.1739 |
-0.2269 |
-0.4207 |
|
-0.4207 |
0.2269 |
-2.1739 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4694 |
1.5520 |
1.5520 |
1.5520 |
2.6343 |
2.1719 |
2.1719 |
2.1719 |
2.1908 |
2.1908 |
2.1908 |
2.1908 |
2.1908 |
2.1908 |
| C2 |
1.4694 |
| 2.4593 |
2.4593 |
2.4593 |
1.1649 |
3.4024 |
3.4024 |
3.4024 |
2.7197 |
2.7197 |
2.7197 |
2.7197 |
2.7197 |
2.7197 |
| C3 |
1.5520 |
2.4593 |
| 2.5426 |
2.5426 |
3.4644 |
1.0955 |
2.7698 |
2.7698 |
1.0944 |
1.0944 |
2.7792 |
3.5003 |
3.5003 |
2.7792 |
| C4 |
1.5520 |
2.4593 |
2.5426 |
| 2.5426 |
3.4644 |
2.7698 |
1.0955 |
2.7698 |
3.5003 |
2.7792 |
1.0944 |
1.0944 |
2.7792 |
3.5003 |
| C5 |
1.5520 |
2.4593 |
2.5426 |
2.5426 |
| 3.4644 |
2.7698 |
2.7698 |
1.0955 |
2.7792 |
3.5003 |
3.5003 |
2.7792 |
1.0944 |
1.0944 |
| N6 |
2.6343 |
1.1649 |
3.4644 |
3.4644 |
3.4644 |
| 4.4814 |
4.4814 |
4.4814 |
3.5390 |
3.5390 |
3.5390 |
3.5390 |
3.5390 |
3.5390 |
| H7 |
2.1719 |
3.4024 |
1.0955 |
2.7698 |
2.7698 |
4.4814 |
| 2.5453 |
2.5453 |
1.7814 |
1.7814 |
3.1156 |
3.7736 |
3.7736 |
3.1156 |
| H8 |
2.1719 |
3.4024 |
2.7698 |
1.0955 |
2.7698 |
4.4814 |
2.5453 |
| 2.5453 |
3.7736 |
3.1156 |
1.7814 |
1.7814 |
3.1156 |
3.7736 |
| H9 |
2.1719 |
3.4024 |
2.7698 |
2.7698 |
1.0955 |
4.4814 |
2.5453 |
2.5453 |
| 3.1156 |
3.7736 |
3.7736 |
3.1156 |
1.7814 |
1.7814 |
| H10 |
2.1908 |
2.7197 |
1.0944 |
3.5003 |
2.7792 |
3.5390 |
1.7814 |
3.7736 |
3.1156 |
| 1.7809 |
3.7858 |
4.3478 |
3.7858 |
2.5669 |
| H11 |
2.1908 |
2.7197 |
1.0944 |
2.7792 |
3.5003 |
3.5390 |
1.7814 |
3.1156 |
3.7736 |
1.7809 |
| 2.5669 |
3.7858 |
4.3478 |
3.7858 |
| H12 |
2.1908 |
2.7197 |
2.7792 |
1.0944 |
3.5003 |
3.5390 |
3.1156 |
1.7814 |
3.7736 |
3.7858 |
2.5669 |
| 1.7809 |
3.7858 |
4.3478 |
| H13 |
2.1908 |
2.7197 |
3.5003 |
1.0944 |
2.7792 |
3.5390 |
3.7736 |
1.7814 |
3.1156 |
4.3478 |
3.7858 |
1.7809 |
| 2.5669 |
3.7858 |
| H14 |
2.1908 |
2.7197 |
3.5003 |
2.7792 |
1.0944 |
3.5390 |
3.7736 |
3.1156 |
1.7814 |
3.7858 |
4.3478 |
3.7858 |
2.5669 |
| 1.7809 |
| H15 |
2.1908 |
2.7197 |
2.7792 |
3.5003 |
1.0944 |
3.5390 |
3.1156 |
3.7736 |
1.7814 |
2.5669 |
3.7858 |
4.3478 |
3.7858 |
1.7809 |
|
Maximum atom distance is 4.4814Å
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 |
108.942 |
|
C2 |
C1 |
C4 |
108.942 |
|
C2 |
C1 |
C5 |
108.942 |
|
C3 |
C1 |
C4 |
109.996 |
|
C3 |
C1 |
C5 |
109.996 |
|
C4 |
C1 |
C5 |
109.996 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.025 |
|
C1 |
C3 |
H10 |
110.563 |
|
C1 |
C3 |
H11 |
110.563 |
|
C1 |
C4 |
H8 |
109.025 |
|
C1 |
C4 |
H12 |
110.563 |
|
C1 |
C4 |
H13 |
110.563 |
|
C1 |
C5 |
H9 |
109.025 |
|
C1 |
C5 |
H14 |
110.563 |
|
C1 |
C5 |
H15 |
110.563 |
|
H7 |
C3 |
H10 |
108.871 |
|
H7 |
C3 |
H11 |
108.871 |
|
H8 |
C4 |
H12 |
108.871 |
|
H8 |
C4 |
H13 |
108.871 |
|
H9 |
C5 |
H14 |
108.871 |
|
H9 |
C5 |
H15 |
108.871 |
|
H10 |
C3 |
H11 |
108.909 |
|
H12 |
C4 |
H13 |
108.909 |
|
H14 |
C5 |
H15 |
108.909 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.