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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
HF/aug-cc-pVTZ
Point group is C3v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
-0.2815 |
|
-0.2815 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2004 |
|
1.2004 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.4567 |
-0.7657 |
|
-0.7657 |
1.4567 |
0.0000 |
| C4 |
1.2615 |
-0.7283 |
-0.7657 |
|
-0.7657 |
-0.7283 |
1.2615 |
| C5 |
-1.2615 |
-0.7283 |
-0.7657 |
|
-0.7657 |
-0.7283 |
-1.2615 |
| N6 |
0.0000 |
0.0000 |
2.3281 |
|
2.3281 |
0.0000 |
0.0000 |
| H7 |
0.0000 |
1.4765 |
-1.8487 |
|
-1.8487 |
1.4765 |
0.0000 |
| H8 |
1.2787 |
-0.7383 |
-1.8487 |
|
-1.8487 |
-0.7383 |
1.2787 |
| H9 |
-1.2787 |
-0.7383 |
-1.8487 |
|
-1.8487 |
-0.7383 |
-1.2787 |
| H10 |
-0.8770 |
1.9840 |
-0.4137 |
|
-0.4137 |
1.9840 |
-0.8770 |
| H11 |
0.8770 |
1.9840 |
-0.4137 |
|
-0.4137 |
1.9840 |
0.8770 |
| H12 |
2.1567 |
-0.2325 |
-0.4137 |
|
-0.4137 |
-0.2325 |
2.1567 |
| H13 |
1.2797 |
-1.7515 |
-0.4137 |
|
-0.4137 |
-1.7515 |
1.2797 |
| H14 |
-1.2797 |
-1.7515 |
-0.4137 |
|
-0.4137 |
-1.7515 |
-1.2797 |
| H15 |
-2.1567 |
-0.2325 |
-0.4137 |
|
-0.4137 |
-0.2325 |
-2.1567 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
N6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.4819 |
1.5350 |
1.5350 |
1.5350 |
2.6096 |
2.1532 |
2.1532 |
2.1532 |
2.1732 |
2.1732 |
2.1732 |
2.1732 |
2.1732 |
2.1732 |
| C2 |
1.4819 |
| 2.4469 |
2.4469 |
2.4469 |
1.1277 |
3.3877 |
3.3877 |
3.3877 |
2.7038 |
2.7038 |
2.7038 |
2.7038 |
2.7038 |
2.7038 |
| C3 |
1.5350 |
2.4469 |
| 2.5230 |
2.5230 |
3.4195 |
1.0832 |
2.7615 |
2.7615 |
1.0822 |
1.0822 |
2.7620 |
3.4719 |
3.4719 |
2.7620 |
| C4 |
1.5350 |
2.4469 |
2.5230 |
| 2.5230 |
3.4195 |
2.7615 |
1.0832 |
2.7615 |
3.4719 |
2.7620 |
1.0822 |
1.0822 |
2.7620 |
3.4719 |
| C5 |
1.5350 |
2.4469 |
2.5230 |
2.5230 |
| 3.4195 |
2.7615 |
2.7615 |
1.0832 |
2.7620 |
3.4719 |
3.4719 |
2.7620 |
1.0822 |
1.0822 |
| N6 |
2.6096 |
1.1277 |
3.4195 |
3.4195 |
3.4195 |
| 4.4300 |
4.4300 |
4.4300 |
3.4961 |
3.4961 |
3.4961 |
3.4961 |
3.4961 |
3.4961 |
| H7 |
2.1532 |
3.3877 |
1.0832 |
2.7615 |
2.7615 |
4.4300 |
| 2.5574 |
2.5574 |
1.7567 |
1.7567 |
3.1034 |
3.7573 |
3.7573 |
3.1034 |
| H8 |
2.1532 |
3.3877 |
2.7615 |
1.0832 |
2.7615 |
4.4300 |
2.5574 |
| 2.5574 |
3.7573 |
3.1034 |
1.7567 |
1.7567 |
3.1034 |
3.7573 |
| H9 |
2.1532 |
3.3877 |
2.7615 |
2.7615 |
1.0832 |
4.4300 |
2.5574 |
2.5574 |
| 3.1034 |
3.7573 |
3.7573 |
3.1034 |
1.7567 |
1.7567 |
| H10 |
2.1732 |
2.7038 |
1.0822 |
3.4719 |
2.7620 |
3.4961 |
1.7567 |
3.7573 |
3.1034 |
| 1.7541 |
3.7572 |
4.3134 |
3.7572 |
2.5594 |
| H11 |
2.1732 |
2.7038 |
1.0822 |
2.7620 |
3.4719 |
3.4961 |
1.7567 |
3.1034 |
3.7573 |
1.7541 |
| 2.5594 |
3.7572 |
4.3134 |
3.7572 |
| H12 |
2.1732 |
2.7038 |
2.7620 |
1.0822 |
3.4719 |
3.4961 |
3.1034 |
1.7567 |
3.7573 |
3.7572 |
2.5594 |
| 1.7541 |
3.7572 |
4.3134 |
| H13 |
2.1732 |
2.7038 |
3.4719 |
1.0822 |
2.7620 |
3.4961 |
3.7573 |
1.7567 |
3.1034 |
4.3134 |
3.7572 |
1.7541 |
| 2.5594 |
3.7572 |
| H14 |
2.1732 |
2.7038 |
3.4719 |
2.7620 |
1.0822 |
3.4961 |
3.7573 |
3.1034 |
1.7567 |
3.7572 |
4.3134 |
3.7572 |
2.5594 |
| 1.7541 |
| H15 |
2.1732 |
2.7038 |
2.7620 |
3.4719 |
1.0822 |
3.4961 |
3.1034 |
3.7573 |
1.7567 |
2.5594 |
3.7572 |
4.3134 |
3.7572 |
1.7541 |
|
Maximum atom distance is 4.4300Å
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 |
108.385 |
|
C2 |
C1 |
C4 |
108.385 |
|
C2 |
C1 |
C5 |
108.385 |
|
C3 |
C1 |
C4 |
110.535 |
|
C3 |
C1 |
C5 |
110.535 |
|
C4 |
C1 |
C5 |
110.535 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H7 |
109.435 |
|
C1 |
C3 |
H10 |
111.090 |
|
C1 |
C3 |
H11 |
111.090 |
|
C1 |
C4 |
H8 |
109.435 |
|
C1 |
C4 |
H12 |
111.090 |
|
C1 |
C4 |
H13 |
111.090 |
|
C1 |
C5 |
H9 |
109.435 |
|
C1 |
C5 |
H14 |
111.090 |
|
C1 |
C5 |
H15 |
111.090 |
|
H7 |
C3 |
H10 |
108.436 |
|
H7 |
C3 |
H11 |
108.436 |
|
H8 |
C4 |
H12 |
108.436 |
|
H8 |
C4 |
H13 |
108.436 |
|
H9 |
C5 |
H14 |
108.436 |
|
H9 |
C5 |
H15 |
108.436 |
|
H10 |
C3 |
H11 |
108.274 |
|
H12 |
C4 |
H13 |
108.273 |
|
H14 |
C5 |
H15 |
108.273 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.