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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
CCSD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.4065 |
-2.1910 |
0.0000 |
|
-2.2243 |
0.0000 |
0.1357 |
| C2 |
0.0269 |
-1.0875 |
0.0000 |
|
-1.0827 |
0.0000 |
-0.1062 |
| C3 |
-0.4424 |
0.3155 |
0.0000 |
|
0.3672 |
0.0000 |
-0.4005 |
| C4 |
0.0269 |
1.0326 |
1.2741 |
|
1.0215 |
1.2741 |
0.1528 |
| C5 |
0.0269 |
1.0326 |
-1.2741 |
|
1.0215 |
-1.2741 |
0.1528 |
| H6 |
-1.5409 |
0.2769 |
0.0000 |
|
0.4631 |
0.0000 |
-1.4956 |
| H7 |
-0.3627 |
2.0573 |
1.2847 |
|
2.0862 |
1.2847 |
-0.1087 |
| H8 |
-0.3259 |
0.5162 |
2.1733 |
|
0.5521 |
2.1733 |
-0.2604 |
| H9 |
1.1216 |
1.0773 |
1.3078 |
|
0.9322 |
1.3078 |
1.2448 |
| H10 |
-0.3627 |
2.0573 |
-1.2847 |
|
2.0862 |
-1.2847 |
-0.1087 |
| H11 |
-0.3259 |
0.5162 |
-2.1733 |
|
0.5521 |
-2.1733 |
-0.2604 |
| H12 |
1.1216 |
1.0773 |
-1.3078 |
|
0.9322 |
-1.3078 |
1.2448 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1670 |
2.6464 |
3.4869 |
3.4869 |
3.1437 |
4.5045 |
3.5481 |
3.5922 |
4.5045 |
3.5481 |
3.5922 |
| C2 |
1.1670 |
|
1.4795 |
2.4735 |
2.4735 |
2.0784 |
3.4194 |
2.7239 |
2.7560 |
3.4194 |
2.7239 |
2.7560 |
| C3 |
2.6464 |
1.4795 |
|
1.5354 |
1.5354 |
1.0992 |
2.1658 |
2.1857 |
2.1764 |
2.1658 |
2.1857 |
2.1764 |
| C4 |
3.4869 |
2.4735 |
1.5354 |
| 2.5481 |
2.1569 |
1.0964 |
1.0954 |
1.0962 |
2.7838 |
3.5037 |
2.8047 |
| C5 |
3.4869 |
2.4735 |
1.5354 |
2.5481 |
| 2.1569 |
2.7838 |
3.5037 |
2.8047 |
1.0964 |
1.0954 |
1.0962 |
| H6 |
3.1437 |
2.0784 |
1.0992 |
2.1569 |
2.1569 |
| 2.4917 |
2.5014 |
3.0725 |
2.4917 |
2.5014 |
3.0725 |
| H7 |
4.5045 |
3.4194 |
2.1658 |
1.0964 |
2.7838 |
2.4917 |
| 1.7793 |
1.7788 |
2.5695 |
3.7861 |
3.1440 |
| H8 |
3.5481 |
2.7239 |
2.1857 |
1.0954 |
3.5037 |
2.5014 |
1.7793 |
| 1.7775 |
3.7861 |
4.3467 |
3.8117 |
| H9 |
3.5922 |
2.7560 |
2.1764 |
1.0962 |
2.8047 |
3.0725 |
1.7788 |
1.7775 |
| 3.1440 |
3.8117 |
2.6157 |
| H10 |
4.5045 |
3.4194 |
2.1658 |
2.7838 |
1.0964 |
2.4917 |
2.5695 |
3.7861 |
3.1440 |
| 1.7793 |
1.7788 |
| H11 |
3.5481 |
2.7239 |
2.1857 |
3.5037 |
1.0954 |
2.5014 |
3.7861 |
4.3467 |
3.8117 |
1.7793 |
| 1.7775 |
| H12 |
3.5922 |
2.7560 |
2.1764 |
2.8047 |
1.0962 |
3.0725 |
3.1440 |
3.8117 |
2.6157 |
1.7788 |
1.7775 |
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Maximum atom distance is 4.5045Å
between atoms N1 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.512 |
|
C2 |
C3 |
C4 |
110.237 |
|
C2 |
C3 |
C5 |
110.237 |
|
C4 |
C3 |
C5 |
112.150 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
106.478 |
|
C3 |
C4 |
H7 |
109.630 |
|
C3 |
C4 |
H8 |
111.263 |
|
C3 |
C4 |
H9 |
110.479 |
|
C3 |
C5 |
H10 |
109.630 |
|
C3 |
C5 |
H11 |
111.263 |
|
C3 |
C5 |
H12 |
110.479 |
|
C4 |
C3 |
H6 |
108.776 |
|
C5 |
C3 |
H6 |
108.776 |
|
H7 |
C4 |
H8 |
108.553 |
|
H7 |
C4 |
H9 |
108.446 |
|
H8 |
C4 |
H9 |
108.399 |
|
H10 |
C5 |
H11 |
108.553 |
|
H10 |
C5 |
H12 |
108.446 |
|
H11 |
C5 |
H12 |
108.399 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.