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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
PBE1PBE/6-31G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4033 |
-2.1782 |
0.0000 |
|
-2.2111 |
0.0000 |
0.1355 |
| C2 |
0.0267 |
-1.0814 |
0.0000 |
|
-1.0767 |
0.0000 |
-0.1050 |
| C3 |
-0.4382 |
0.3097 |
0.0000 |
|
0.3607 |
0.0000 |
-0.3973 |
| C4 |
0.0267 |
1.0272 |
1.2719 |
|
1.0163 |
1.2719 |
0.1515 |
| C5 |
0.0267 |
1.0272 |
-1.2719 |
|
1.0163 |
-1.2719 |
0.1515 |
| H6 |
-1.5361 |
0.2709 |
0.0000 |
|
0.4556 |
0.0000 |
-1.4917 |
| H7 |
-0.3660 |
2.0491 |
1.2816 |
|
2.0784 |
1.2816 |
-0.1141 |
| H8 |
-0.3234 |
0.5129 |
2.1714 |
|
0.5484 |
2.1714 |
-0.2586 |
| H9 |
1.1195 |
1.0783 |
1.3088 |
|
0.9342 |
1.3088 |
1.2423 |
| H10 |
-0.3660 |
2.0491 |
-1.2816 |
|
2.0784 |
-1.2816 |
-0.1141 |
| H11 |
-0.3234 |
0.5129 |
-2.1714 |
|
0.5484 |
-2.1714 |
-0.2586 |
| H12 |
1.1195 |
1.0783 |
-1.3088 |
|
0.9342 |
-1.3088 |
1.2423 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1596 |
2.6264 |
3.4691 |
3.4691 |
3.1240 |
4.4838 |
3.5334 |
3.5820 |
4.4838 |
3.5334 |
3.5820 |
| C2 |
1.1596 |
|
1.4667 |
2.4626 |
2.4626 |
2.0667 |
3.4054 |
2.7165 |
2.7516 |
3.4054 |
2.7165 |
2.7516 |
| C3 |
2.6264 |
1.4667 |
|
1.5326 |
1.5326 |
1.0986 |
2.1618 |
2.1839 |
2.1749 |
2.1618 |
2.1839 |
2.1749 |
| C4 |
3.4691 |
2.4626 |
1.5326 |
| 2.5439 |
2.1523 |
1.0948 |
1.0936 |
1.0945 |
2.7783 |
3.4991 |
2.8030 |
| C5 |
3.4691 |
2.4626 |
1.5326 |
2.5439 |
| 2.1523 |
2.7783 |
3.4991 |
2.8030 |
1.0948 |
1.0936 |
1.0945 |
| H6 |
3.1240 |
2.0667 |
1.0986 |
2.1523 |
2.1523 |
| 2.4847 |
2.4988 |
3.0687 |
2.4847 |
2.4988 |
3.0687 |
| H7 |
4.4838 |
3.4054 |
2.1618 |
1.0948 |
2.7783 |
2.4847 |
| 1.7758 |
1.7748 |
2.5632 |
3.7795 |
3.1399 |
| H8 |
3.5334 |
2.7165 |
2.1839 |
1.0936 |
3.4991 |
2.4988 |
1.7758 |
| 1.7735 |
3.7795 |
4.3427 |
3.8096 |
| H9 |
3.5820 |
2.7516 |
2.1749 |
1.0945 |
2.8030 |
3.0687 |
1.7748 |
1.7735 |
| 3.1399 |
3.8096 |
2.6176 |
| H10 |
4.4838 |
3.4054 |
2.1618 |
2.7783 |
1.0948 |
2.4847 |
2.5632 |
3.7795 |
3.1399 |
| 1.7758 |
1.7748 |
| H11 |
3.5334 |
2.7165 |
2.1839 |
3.4991 |
1.0936 |
2.4988 |
3.7795 |
4.3427 |
3.8096 |
1.7758 |
| 1.7735 |
| H12 |
3.5820 |
2.7516 |
2.1749 |
2.8030 |
1.0945 |
3.0687 |
3.1399 |
3.8096 |
2.6176 |
1.7748 |
1.7735 |
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Maximum atom distance is 4.4838Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.529 |
|
C2 |
C3 |
C4 |
110.359 |
|
C2 |
C3 |
C5 |
110.359 |
|
C4 |
C3 |
C5 |
112.182 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
106.455 |
|
C3 |
C4 |
H7 |
109.603 |
|
C3 |
C4 |
H8 |
111.422 |
|
C3 |
C4 |
H9 |
110.650 |
|
C3 |
C5 |
H10 |
109.603 |
|
C3 |
C5 |
H11 |
111.422 |
|
C3 |
C5 |
H12 |
110.650 |
|
C4 |
C3 |
H6 |
108.645 |
|
C5 |
C3 |
H6 |
108.645 |
|
H7 |
C4 |
H8 |
108.474 |
|
H7 |
C4 |
H9 |
108.317 |
|
H8 |
C4 |
H9 |
108.292 |
|
H10 |
C5 |
H11 |
108.474 |
|
H10 |
C5 |
H12 |
108.317 |
|
H11 |
C5 |
H12 |
108.292 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.