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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
B97D3/TZVP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6090 |
0.3830 |
0.0000 |
|
2.6224 |
0.2768 |
0.0000 |
| C2 |
-1.4554 |
0.5108 |
0.0000 |
|
1.5366 |
-0.1335 |
0.0000 |
| C3 |
0.0000 |
0.6359 |
0.0000 |
|
0.1579 |
-0.6160 |
0.0000 |
| C4 |
0.7163 |
-0.7309 |
0.0000 |
|
-0.8754 |
0.5302 |
0.0000 |
| C5 |
2.2377 |
-0.5704 |
0.0000 |
|
-2.3092 |
-0.0031 |
0.0000 |
| H6 |
0.2969 |
1.2196 |
0.8814 |
|
0.0152 |
-1.2552 |
0.8814 |
| H7 |
0.2969 |
1.2196 |
-0.8814 |
|
0.0152 |
-1.2552 |
-0.8814 |
| H8 |
0.3937 |
-1.3003 |
0.8796 |
|
-0.7042 |
1.1618 |
0.8796 |
| H9 |
0.3937 |
-1.3003 |
-0.8796 |
|
-0.7042 |
1.1618 |
-0.8796 |
| H10 |
2.7317 |
-1.5479 |
0.0000 |
|
-3.0305 |
0.8212 |
0.0000 |
| H11 |
2.5792 |
-0.0221 |
0.8866 |
|
-2.5039 |
-0.6190 |
0.8866 |
| H12 |
2.5792 |
-0.0221 |
-0.8866 |
|
-2.5039 |
-0.6190 |
-0.8866 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1607 |
2.6213 |
3.5070 |
4.9396 |
3.1498 |
3.1498 |
3.5530 |
3.5530 |
5.6791 |
5.2790 |
5.2790 |
| C2 |
1.1607 |
|
1.4607 |
2.5016 |
3.8481 |
2.0856 |
2.0856 |
2.7336 |
2.7336 |
4.6658 |
4.1650 |
4.1650 |
| C3 |
2.6213 |
1.4607 |
|
1.5432 |
2.5421 |
1.0981 |
1.0981 |
2.1627 |
2.1627 |
3.4973 |
2.8056 |
2.8056 |
| C4 |
3.5070 |
2.5016 |
1.5432 |
|
1.5298 |
2.1812 |
2.1812 |
1.0963 |
1.0963 |
2.1746 |
2.1815 |
2.1815 |
| C5 |
4.9396 |
3.8481 |
2.5421 |
1.5298 |
| 2.7835 |
2.7835 |
2.1695 |
2.1695 |
1.0953 |
1.0970 |
1.0970 |
| H6 |
3.1498 |
2.0856 |
1.0981 |
2.1812 |
2.7835 |
| 1.7629 |
2.5218 |
3.0758 |
3.7901 |
2.5983 |
3.1428 |
| H7 |
3.1498 |
2.0856 |
1.0981 |
2.1812 |
2.7835 |
1.7629 |
| 3.0758 |
2.5218 |
3.7901 |
3.1428 |
2.5983 |
| H8 |
3.5530 |
2.7336 |
2.1627 |
1.0963 |
2.1695 |
2.5218 |
3.0758 |
| 1.7591 |
2.5102 |
2.5318 |
3.0870 |
| H9 |
3.5530 |
2.7336 |
2.1627 |
1.0963 |
2.1695 |
3.0758 |
2.5218 |
1.7591 |
| 2.5102 |
3.0870 |
2.5318 |
| H10 |
5.6791 |
4.6658 |
3.4973 |
2.1746 |
1.0953 |
3.7901 |
3.7901 |
2.5102 |
2.5102 |
| 1.7713 |
1.7713 |
| H11 |
5.2790 |
4.1650 |
2.8056 |
2.1815 |
1.0970 |
2.5983 |
3.1428 |
2.5318 |
3.0870 |
1.7713 |
| 1.7733 |
| H12 |
5.2790 |
4.1650 |
2.8056 |
2.1815 |
1.0970 |
3.1428 |
2.5983 |
3.0870 |
2.5318 |
1.7713 |
1.7733 |
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Maximum atom distance is 5.6791Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.594 |
|
C2 |
C3 |
C4 |
112.744 |
|
C3 |
C4 |
C5 |
111.633 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.354 |
|
C2 |
C3 |
H7 |
108.354 |
|
C3 |
C4 |
H8 |
108.866 |
|
C3 |
C4 |
H9 |
108.866 |
|
C4 |
C3 |
H6 |
110.203 |
|
C4 |
C3 |
H7 |
110.203 |
|
C4 |
C5 |
H10 |
110.785 |
|
C4 |
C5 |
H11 |
111.225 |
|
C4 |
C5 |
H12 |
111.225 |
|
C5 |
C4 |
H8 |
110.315 |
|
C5 |
C4 |
H9 |
110.315 |
|
H6 |
C3 |
H7 |
106.778 |
|
H8 |
C4 |
H9 |
106.703 |
|
H10 |
C5 |
H11 |
107.800 |
|
H10 |
C5 |
H12 |
107.800 |
|
H11 |
C5 |
H12 |
107.851 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.