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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 CH3CH(CH3)CN (Propanenitrile, 2-methyl-)
1A' CS
1910171554
InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3 INChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N
CCD/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4167 |
-2.1959 |
0.0000 |
|
-0.0504 |
-0.4136 |
-2.1959 |
| C2 |
0.0257 |
-1.0938 |
0.0000 |
|
-0.0031 |
-0.0255 |
-1.0938 |
| C3 |
-0.4487 |
0.3154 |
0.0000 |
|
0.0543 |
0.4454 |
0.3154 |
| C4 |
0.0257 |
1.0363 |
1.2787 |
|
1.2662 |
-0.1801 |
1.0363 |
| C5 |
0.0257 |
1.0363 |
-1.2787 |
|
-1.2725 |
0.1291 |
1.0363 |
| H6 |
-1.5523 |
0.2742 |
0.0000 |
|
0.1877 |
1.5409 |
0.2742 |
| H7 |
-0.3656 |
2.0672 |
1.2866 |
|
1.3214 |
0.2074 |
2.0672 |
| H8 |
-0.3291 |
0.5191 |
2.1843 |
|
2.2081 |
0.0625 |
0.5191 |
| H9 |
1.1271 |
1.0796 |
1.3106 |
|
1.1647 |
-1.2773 |
1.0796 |
| H10 |
-0.3656 |
2.0672 |
-1.2866 |
|
-1.2330 |
0.5185 |
2.0672 |
| H11 |
-0.3291 |
0.5191 |
-2.1843 |
|
-2.1285 |
0.5908 |
0.5191 |
| H12 |
1.1271 |
1.0796 |
-1.3106 |
|
-1.4373 |
-0.9604 |
1.0796 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1694 |
2.6563 |
3.4979 |
3.4979 |
3.1588 |
4.5212 |
3.5635 |
3.5988 |
4.5212 |
3.5635 |
3.5988 |
| C2 |
1.1694 |
|
1.4870 |
2.4845 |
2.4845 |
2.0885 |
3.4352 |
2.7384 |
2.7667 |
3.4352 |
2.7384 |
2.7667 |
| C3 |
2.6563 |
1.4870 |
|
1.5427 |
1.5427 |
1.1044 |
2.1751 |
2.1970 |
2.1874 |
2.1751 |
2.1970 |
2.1874 |
| C4 |
3.4979 |
2.4845 |
1.5427 |
| 2.5575 |
2.1694 |
1.1027 |
1.1016 |
1.1027 |
2.7923 |
3.5194 |
2.8142 |
| C5 |
3.4979 |
2.4845 |
1.5427 |
2.5575 |
| 2.1694 |
2.7923 |
3.5194 |
2.8142 |
1.1027 |
1.1016 |
1.1027 |
| H6 |
3.1588 |
2.0885 |
1.1044 |
2.1694 |
2.1694 |
| 2.5057 |
2.5154 |
3.0896 |
2.5057 |
2.5154 |
3.0896 |
| H7 |
4.5212 |
3.4352 |
2.1751 |
1.1027 |
2.7923 |
2.5057 |
| 1.7899 |
1.7900 |
2.5733 |
3.8007 |
3.1542 |
| H8 |
3.5635 |
2.7384 |
2.1970 |
1.1016 |
3.5194 |
2.5154 |
1.7899 |
| 1.7883 |
3.8007 |
4.3686 |
3.8274 |
| H9 |
3.5988 |
2.7667 |
2.1874 |
1.1027 |
2.8142 |
3.0896 |
1.7900 |
1.7883 |
| 3.1542 |
3.8274 |
2.6212 |
| H10 |
4.5212 |
3.4352 |
2.1751 |
2.7923 |
1.1027 |
2.5057 |
2.5733 |
3.8007 |
3.1542 |
| 1.7899 |
1.7900 |
| H11 |
3.5635 |
2.7384 |
2.1970 |
3.5194 |
1.1016 |
2.5154 |
3.8007 |
4.3686 |
3.8274 |
1.7899 |
| 1.7883 |
| H12 |
3.5988 |
2.7667 |
2.1874 |
2.8142 |
1.1027 |
3.0896 |
3.1542 |
3.8274 |
2.6212 |
1.7900 |
1.7883 |
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Maximum atom distance is 4.5212Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.072 |
|
C2 |
C3 |
C4 |
110.167 |
|
C2 |
C3 |
C5 |
110.167 |
|
C4 |
C3 |
C5 |
111.972 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
106.464 |
|
C3 |
C4 |
H7 |
109.491 |
|
C3 |
C4 |
H8 |
111.283 |
|
C3 |
C4 |
H9 |
110.453 |
|
C3 |
C5 |
H10 |
109.491 |
|
C3 |
C5 |
H11 |
111.283 |
|
C3 |
C5 |
H12 |
110.453 |
|
C4 |
C3 |
H6 |
108.951 |
|
C5 |
C3 |
H6 |
108.951 |
|
H7 |
C4 |
H8 |
108.587 |
|
H7 |
C4 |
H9 |
108.517 |
|
H8 |
C4 |
H9 |
108.443 |
|
H10 |
C5 |
H11 |
108.587 |
|
H10 |
C5 |
H12 |
108.517 |
|
H11 |
C5 |
H12 |
108.443 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.