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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
B3LYP/CEP-31G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.1525 |
-2.2591 |
0.0000 |
|
-2.2598 |
0.0000 |
0.1413 |
| C2 |
-0.1077 |
-1.0968 |
0.0000 |
|
-1.0963 |
0.0000 |
-0.1131 |
| C3 |
-0.4156 |
0.3697 |
0.0000 |
|
0.3717 |
0.0000 |
-0.4138 |
| C4 |
0.1525 |
1.0377 |
1.2934 |
|
1.0370 |
1.2934 |
0.1576 |
| C5 |
0.1525 |
1.0377 |
-1.2934 |
|
1.0370 |
-1.2934 |
0.1576 |
| H6 |
-1.5159 |
0.4671 |
0.0000 |
|
0.4746 |
0.0000 |
-1.5135 |
| H7 |
-0.1096 |
2.1096 |
1.2970 |
|
2.1101 |
1.2970 |
-0.0991 |
| H8 |
-0.2626 |
0.5716 |
2.2019 |
|
0.5729 |
2.2019 |
-0.2598 |
| H9 |
1.2511 |
0.9472 |
1.3274 |
|
0.9410 |
1.3274 |
1.2558 |
| H10 |
-0.1096 |
2.1096 |
-1.2970 |
|
2.1101 |
-1.2970 |
-0.0991 |
| H11 |
-0.2626 |
0.5716 |
-2.2019 |
|
0.5729 |
-2.2019 |
-0.2598 |
| H12 |
1.2511 |
0.9472 |
-1.3274 |
|
0.9410 |
-1.3274 |
1.2558 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1910 |
2.6894 |
3.5414 |
3.5414 |
3.1961 |
4.5647 |
3.6101 |
3.6400 |
4.5647 |
3.6101 |
3.6400 |
| C2 |
1.1910 |
|
1.4985 |
2.5094 |
2.5094 |
2.1045 |
3.4588 |
2.7669 |
2.7904 |
3.4588 |
2.7669 |
2.7904 |
| C3 |
2.6894 |
1.4985 |
|
1.5627 |
1.5627 |
1.1046 |
2.1916 |
2.2164 |
2.2076 |
2.1916 |
2.2164 |
2.2076 |
| C4 |
3.5414 |
2.5094 |
1.5627 |
| 2.5868 |
2.1868 |
1.1034 |
1.1022 |
1.1029 |
2.8156 |
3.5505 |
2.8431 |
| C5 |
3.5414 |
2.5094 |
1.5627 |
2.5868 |
| 2.1868 |
2.8156 |
3.5505 |
2.8431 |
1.1034 |
1.1022 |
1.1029 |
| H6 |
3.1961 |
2.1045 |
1.1046 |
2.1868 |
2.1868 |
| 2.5215 |
2.5357 |
3.1062 |
2.5215 |
2.5357 |
3.1062 |
| H7 |
4.5647 |
3.4588 |
2.1916 |
1.1034 |
2.8156 |
2.5215 |
| 1.7910 |
1.7898 |
2.5940 |
3.8251 |
3.1765 |
| H8 |
3.6101 |
2.7669 |
2.2164 |
1.1022 |
3.5505 |
2.5357 |
1.7910 |
| 1.7881 |
3.8251 |
4.4037 |
3.8585 |
| H9 |
3.6400 |
2.7904 |
2.2076 |
1.1029 |
2.8431 |
3.1062 |
1.7898 |
1.7881 |
| 3.1765 |
3.8585 |
2.6547 |
| H10 |
4.5647 |
3.4588 |
2.1916 |
2.8156 |
1.1034 |
2.5215 |
2.5940 |
3.8251 |
3.1765 |
| 1.7910 |
1.7898 |
| H11 |
3.6101 |
2.7669 |
2.2164 |
3.5505 |
1.1022 |
2.5357 |
3.8251 |
4.4037 |
3.8585 |
1.7910 |
| 1.7881 |
| H12 |
3.6400 |
2.7904 |
2.2076 |
2.8431 |
1.1029 |
3.1062 |
3.1765 |
3.8585 |
2.6547 |
1.7898 |
1.7881 |
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Maximum atom distance is 4.5647Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.240 |
|
C2 |
C3 |
C4 |
110.102 |
|
C2 |
C3 |
C5 |
110.102 |
|
C4 |
C3 |
C5 |
111.723 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
106.918 |
|
C3 |
C4 |
H7 |
109.370 |
|
C3 |
C4 |
H8 |
111.376 |
|
C3 |
C4 |
H9 |
110.643 |
|
C3 |
C5 |
H10 |
109.370 |
|
C3 |
C5 |
H11 |
111.376 |
|
C3 |
C5 |
H12 |
110.643 |
|
C4 |
C3 |
H6 |
108.930 |
|
C5 |
C3 |
H6 |
108.930 |
|
H7 |
C4 |
H8 |
108.581 |
|
H7 |
C4 |
H9 |
108.432 |
|
H8 |
C4 |
H9 |
108.365 |
|
H10 |
C5 |
H11 |
108.581 |
|
H10 |
C5 |
H12 |
108.432 |
|
H11 |
C5 |
H12 |
108.365 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.