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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
MP3/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4038 |
-2.1850 |
0.0000 |
|
-0.0492 |
-0.4008 |
-2.1850 |
| C2 |
0.0271 |
-1.0873 |
0.0000 |
|
-0.0033 |
-0.0269 |
-1.0873 |
| C3 |
-0.4401 |
0.3141 |
0.0000 |
|
0.0536 |
0.4368 |
0.3141 |
| C4 |
0.0271 |
1.0313 |
1.2732 |
|
1.2604 |
-0.1820 |
1.0313 |
| C5 |
0.0271 |
1.0313 |
-1.2732 |
|
-1.2670 |
0.1282 |
1.0313 |
| H6 |
-1.5311 |
0.2720 |
0.0000 |
|
0.1865 |
1.5197 |
0.2720 |
| H7 |
-0.3585 |
2.0498 |
1.2781 |
|
1.3122 |
0.2002 |
2.0498 |
| H8 |
-0.3281 |
0.5202 |
2.1656 |
|
2.1895 |
0.0618 |
0.5202 |
| H9 |
1.1149 |
1.0734 |
1.3090 |
|
1.1634 |
-1.2661 |
1.0734 |
| H10 |
-0.3585 |
2.0498 |
-1.2781 |
|
-1.2249 |
0.5116 |
2.0498 |
| H11 |
-0.3281 |
0.5202 |
-2.1656 |
|
-2.1095 |
0.5895 |
0.5202 |
| H12 |
1.1149 |
1.0734 |
-1.3090 |
|
-1.4351 |
-0.9471 |
1.0734 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1605 |
2.6378 |
3.4796 |
3.4796 |
3.1275 |
4.4887 |
3.5417 |
3.5828 |
4.4887 |
3.5417 |
3.5828 |
| C2 |
1.1605 |
|
1.4773 |
2.4718 |
2.4718 |
2.0679 |
3.4094 |
2.7204 |
2.7505 |
3.4094 |
2.7204 |
2.7505 |
| C3 |
2.6378 |
1.4773 |
|
1.5342 |
1.5342 |
1.0919 |
2.1570 |
2.1783 |
2.1698 |
2.1570 |
2.1783 |
2.1698 |
| C4 |
3.4796 |
2.4718 |
1.5342 |
| 2.5464 |
2.1508 |
1.0891 |
1.0880 |
1.0892 |
2.7740 |
3.4947 |
2.8023 |
| C5 |
3.4796 |
2.4718 |
1.5342 |
2.5464 |
| 2.1508 |
2.7740 |
3.4947 |
2.8023 |
1.0891 |
1.0880 |
1.0892 |
| H6 |
3.1275 |
2.0679 |
1.0919 |
2.1508 |
2.1508 |
| 2.4837 |
2.4897 |
3.0590 |
2.4837 |
2.4897 |
3.0590 |
| H7 |
4.4887 |
3.4094 |
2.1570 |
1.0891 |
2.7740 |
2.4837 |
| 1.7687 |
1.7679 |
2.5561 |
3.7682 |
3.1333 |
| H8 |
3.5417 |
2.7204 |
2.1783 |
1.0880 |
3.4947 |
2.4897 |
1.7687 |
| 1.7669 |
3.7682 |
4.3312 |
3.8028 |
| H9 |
3.5828 |
2.7505 |
2.1698 |
1.0892 |
2.8023 |
3.0590 |
1.7679 |
1.7669 |
| 3.1333 |
3.8028 |
2.6180 |
| H10 |
4.4887 |
3.4094 |
2.1570 |
2.7740 |
1.0891 |
2.4837 |
2.5561 |
3.7682 |
3.1333 |
| 1.7687 |
1.7679 |
| H11 |
3.5417 |
2.7204 |
2.1783 |
3.4947 |
1.0880 |
2.4897 |
3.7682 |
4.3312 |
3.8028 |
1.7687 |
| 1.7669 |
| H12 |
3.5828 |
2.7505 |
2.1698 |
2.8023 |
1.0892 |
3.0590 |
3.1333 |
3.8028 |
2.6180 |
1.7679 |
1.7669 |
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Maximum atom distance is 4.4887Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.495 |
|
C2 |
C3 |
C4 |
110.314 |
|
C2 |
C3 |
C5 |
110.314 |
|
C4 |
C3 |
C5 |
112.178 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
106.227 |
|
C3 |
C4 |
H7 |
109.452 |
|
C3 |
C4 |
H8 |
111.204 |
|
C3 |
C4 |
H9 |
110.454 |
|
C3 |
C5 |
H10 |
109.452 |
|
C3 |
C5 |
H11 |
111.204 |
|
C3 |
C5 |
H12 |
110.454 |
|
C4 |
C3 |
H6 |
108.804 |
|
C5 |
C3 |
H6 |
108.804 |
|
H7 |
C4 |
H8 |
108.666 |
|
H7 |
C4 |
H9 |
108.506 |
|
H8 |
C4 |
H9 |
108.496 |
|
H10 |
C5 |
H11 |
108.666 |
|
H10 |
C5 |
H12 |
108.506 |
|
H11 |
C5 |
H12 |
108.496 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.