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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
B3LYPultrafine/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4031 |
-2.1873 |
0.0000 |
|
-2.2199 |
0.0000 |
0.1358 |
| C2 |
0.0268 |
-1.0880 |
0.0000 |
|
-1.0832 |
0.0000 |
-0.1049 |
| C3 |
-0.4369 |
0.3115 |
0.0000 |
|
0.3620 |
0.0000 |
-0.3960 |
| C4 |
0.0268 |
1.0322 |
1.2794 |
|
1.0214 |
1.2794 |
0.1513 |
| C5 |
0.0268 |
1.0322 |
-1.2794 |
|
1.0214 |
-1.2794 |
0.1513 |
| H6 |
-1.5409 |
0.2696 |
0.0000 |
|
0.4538 |
0.0000 |
-1.4970 |
| H7 |
-0.3691 |
2.0598 |
1.2908 |
|
2.0893 |
1.2908 |
-0.1174 |
| H8 |
-0.3278 |
0.5131 |
2.1823 |
|
0.5489 |
2.1823 |
-0.2634 |
| H9 |
1.1262 |
1.0842 |
1.3216 |
|
0.9402 |
1.3216 |
1.2489 |
| H10 |
-0.3691 |
2.0598 |
-1.2908 |
|
2.0893 |
-1.2908 |
-0.1174 |
| H11 |
-0.3278 |
0.5131 |
-2.1823 |
|
0.5489 |
-2.1823 |
-0.2634 |
| H12 |
1.1262 |
1.0842 |
-1.3216 |
|
0.9402 |
-1.3216 |
1.2489 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1619 |
2.6362 |
3.4847 |
3.4847 |
3.1329 |
4.5056 |
3.5480 |
3.6016 |
4.5056 |
3.5480 |
3.6016 |
| C2 |
1.1619 |
|
1.4743 |
2.4762 |
2.4762 |
2.0737 |
3.4251 |
2.7297 |
2.7701 |
3.4251 |
2.7297 |
2.7701 |
| C3 |
2.6362 |
1.4743 |
|
1.5398 |
1.5398 |
1.1048 |
2.1743 |
2.1943 |
2.1879 |
2.1743 |
2.1943 |
2.1879 |
| C4 |
3.4847 |
2.4762 |
1.5398 |
| 2.5587 |
2.1624 |
1.1013 |
1.1002 |
1.1014 |
2.7962 |
3.5182 |
2.8242 |
| C5 |
3.4847 |
2.4762 |
1.5398 |
2.5587 |
| 2.1624 |
2.7962 |
3.5182 |
2.8242 |
1.1013 |
1.1002 |
1.1014 |
| H6 |
3.1329 |
2.0737 |
1.1048 |
2.1624 |
2.1624 |
| 2.4989 |
2.5086 |
3.0860 |
2.4989 |
2.5086 |
3.0860 |
| H7 |
4.5056 |
3.4251 |
2.1743 |
1.1013 |
2.7962 |
2.4989 |
| 1.7857 |
1.7856 |
2.5817 |
3.8022 |
3.1642 |
| H8 |
3.5480 |
2.7297 |
2.1943 |
1.1002 |
3.5182 |
2.5086 |
1.7857 |
| 1.7835 |
3.8022 |
4.3645 |
3.8363 |
| H9 |
3.6016 |
2.7701 |
2.1879 |
1.1014 |
2.8242 |
3.0860 |
1.7856 |
1.7835 |
| 3.1642 |
3.8363 |
2.6432 |
| H10 |
4.5056 |
3.4251 |
2.1743 |
2.7962 |
1.1013 |
2.4989 |
2.5817 |
3.8022 |
3.1642 |
| 1.7857 |
1.7856 |
| H11 |
3.5480 |
2.7297 |
2.1943 |
3.5182 |
1.1002 |
2.5086 |
3.8022 |
4.3645 |
3.8363 |
1.7857 |
| 1.7835 |
| H12 |
3.6016 |
2.7701 |
2.1879 |
2.8242 |
1.1014 |
3.0860 |
3.1642 |
3.8363 |
2.6432 |
1.7856 |
1.7835 |
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Maximum atom distance is 4.5056Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.429 |
|
C2 |
C3 |
C4 |
110.462 |
|
C2 |
C3 |
C5 |
110.462 |
|
C4 |
C3 |
C5 |
112.370 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
106.155 |
|
C3 |
C4 |
H7 |
109.705 |
|
C3 |
C4 |
H8 |
111.345 |
|
C3 |
C4 |
H9 |
110.763 |
|
C3 |
C5 |
H10 |
109.705 |
|
C3 |
C5 |
H11 |
111.345 |
|
C3 |
C5 |
H12 |
110.763 |
|
C4 |
C3 |
H6 |
108.580 |
|
C5 |
C3 |
H6 |
108.580 |
|
H7 |
C4 |
H8 |
108.415 |
|
H7 |
C4 |
H9 |
108.317 |
|
H8 |
C4 |
H9 |
108.210 |
|
H10 |
C5 |
H11 |
108.415 |
|
H10 |
C5 |
H12 |
108.317 |
|
H11 |
C5 |
H12 |
108.210 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.