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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 CH3CH2CH2CN (Butanenitrile)
1A' CS
1910171554
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3 INChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6117 |
0.4008 |
0.0000 |
|
-2.6283 |
-0.2720 |
0.0000 |
| C2 |
-1.4536 |
0.5121 |
0.0000 |
|
-1.5358 |
0.1282 |
0.0000 |
| C3 |
0.0000 |
0.6289 |
0.0000 |
|
-0.1589 |
0.6085 |
0.0000 |
| C4 |
0.7173 |
-0.7350 |
0.0000 |
|
0.8797 |
-0.5300 |
0.0000 |
| C5 |
2.2362 |
-0.5754 |
0.0000 |
|
2.3090 |
0.0082 |
0.0000 |
| H6 |
0.3002 |
1.2162 |
0.8829 |
|
-0.0168 |
1.2526 |
0.8829 |
| H7 |
0.3002 |
1.2162 |
-0.8829 |
|
-0.0168 |
1.2526 |
-0.8829 |
| H8 |
0.3930 |
-1.3079 |
0.8809 |
|
0.7106 |
-1.1662 |
0.8809 |
| H9 |
0.3930 |
-1.3079 |
-0.8809 |
|
0.7106 |
-1.1662 |
-0.8809 |
| H10 |
2.7335 |
-1.5544 |
0.0000 |
|
3.0375 |
-0.8134 |
0.0000 |
| H11 |
2.5814 |
-0.0259 |
0.8881 |
|
2.5042 |
0.6271 |
0.8881 |
| H12 |
2.5814 |
-0.0259 |
-0.8881 |
|
2.5042 |
0.6271 |
-0.8881 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1635 |
2.6217 |
3.5175 |
4.9452 |
3.1502 |
3.1502 |
3.5671 |
3.5671 |
5.6916 |
5.2858 |
5.2858 |
| C2 |
1.1635 |
|
1.4582 |
2.5035 |
3.8466 |
2.0859 |
2.0859 |
2.7382 |
2.7382 |
4.6692 |
4.1665 |
4.1665 |
| C3 |
2.6217 |
1.4582 |
|
1.5410 |
2.5398 |
1.1021 |
1.1021 |
2.1637 |
2.1637 |
3.4983 |
2.8074 |
2.8074 |
| C4 |
3.5175 |
2.5035 |
1.5410 |
|
1.5273 |
2.1819 |
2.1819 |
1.0997 |
1.0997 |
2.1763 |
2.1833 |
2.1833 |
| C5 |
4.9452 |
3.8466 |
2.5398 |
1.5273 |
| 2.7816 |
2.7816 |
2.1702 |
2.1702 |
1.0981 |
1.0999 |
1.0999 |
| H6 |
3.1502 |
2.0859 |
1.1021 |
2.1819 |
2.7816 |
| 1.7659 |
2.5258 |
3.0807 |
3.7917 |
2.5975 |
3.1438 |
| H7 |
3.1502 |
2.0859 |
1.1021 |
2.1819 |
2.7816 |
1.7659 |
| 3.0807 |
2.5258 |
3.7917 |
3.1438 |
2.5975 |
| H8 |
3.5671 |
2.7382 |
2.1637 |
1.0997 |
2.1702 |
2.5258 |
3.0807 |
| 1.7619 |
2.5129 |
2.5363 |
3.0923 |
| H9 |
3.5671 |
2.7382 |
2.1637 |
1.0997 |
2.1702 |
3.0807 |
2.5258 |
1.7619 |
| 2.5129 |
3.0923 |
2.5363 |
| H10 |
5.6916 |
4.6692 |
3.4983 |
2.1763 |
1.0981 |
3.7917 |
3.7917 |
2.5129 |
2.5129 |
| 1.7743 |
1.7743 |
| H11 |
5.2858 |
4.1665 |
2.8074 |
2.1833 |
1.0999 |
2.5975 |
3.1438 |
2.5363 |
3.0923 |
1.7743 |
| 1.7762 |
| H12 |
5.2858 |
4.1665 |
2.8074 |
2.1833 |
1.0999 |
3.1438 |
2.5975 |
3.0923 |
2.5363 |
1.7743 |
1.7762 |
|
Maximum atom distance is 5.6916Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.109 |
|
C2 |
C3 |
C4 |
113.145 |
|
C3 |
C4 |
C5 |
111.740 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.312 |
|
C2 |
C3 |
H7 |
108.312 |
|
C3 |
C4 |
H8 |
108.892 |
|
C3 |
C4 |
H9 |
108.892 |
|
C4 |
C3 |
H6 |
110.176 |
|
C4 |
C3 |
H7 |
110.176 |
|
C4 |
C5 |
H10 |
110.929 |
|
C4 |
C5 |
H11 |
111.370 |
|
C4 |
C5 |
H12 |
111.370 |
|
C5 |
C4 |
H8 |
110.348 |
|
C5 |
C4 |
H9 |
110.348 |
|
H6 |
C3 |
H7 |
106.475 |
|
H8 |
C4 |
H9 |
106.462 |
|
H10 |
C5 |
H11 |
107.653 |
|
H10 |
C5 |
H12 |
107.653 |
|
H11 |
C5 |
H12 |
107.685 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.