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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
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.5813 |
0.3654 |
0.0000 |
|
2.5918 |
0.2814 |
0.0000 |
| C2 |
-1.4623 |
0.4977 |
0.0000 |
|
1.5399 |
-0.1223 |
0.0000 |
| C3 |
0.0000 |
0.6362 |
0.0000 |
|
0.1567 |
-0.6167 |
0.0000 |
| C4 |
0.7132 |
-0.7194 |
0.0000 |
|
-0.8684 |
0.5216 |
0.0000 |
| C5 |
2.2278 |
-0.5581 |
0.0000 |
|
-2.2967 |
-0.0077 |
0.0000 |
| H6 |
0.2765 |
1.2142 |
0.8723 |
|
0.0309 |
-1.2449 |
0.8723 |
| H7 |
0.2765 |
1.2142 |
-0.8723 |
|
0.0309 |
-1.2449 |
-0.8723 |
| H8 |
0.3990 |
-1.2836 |
0.8693 |
|
-0.7028 |
1.1459 |
0.8693 |
| H9 |
0.3990 |
-1.2836 |
-0.8693 |
|
-0.7028 |
1.1459 |
-0.8693 |
| H10 |
2.7150 |
-1.5249 |
0.0000 |
|
-3.0068 |
0.8094 |
0.0000 |
| H11 |
2.5651 |
-0.0167 |
0.8770 |
|
-2.4903 |
-0.6154 |
0.8770 |
| H12 |
2.5651 |
-0.0167 |
-0.8770 |
|
-2.4903 |
-0.6154 |
-0.8770 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1267 |
2.5954 |
3.4685 |
4.8970 |
3.1062 |
3.1062 |
3.5153 |
3.5153 |
5.6235 |
5.2346 |
5.2346 |
| C2 |
1.1267 |
|
1.4689 |
2.4929 |
3.8382 |
2.0731 |
2.0731 |
2.7191 |
2.7191 |
4.6412 |
4.1538 |
4.1538 |
| C3 |
2.5954 |
1.4689 |
|
1.5318 |
2.5278 |
1.0823 |
1.0823 |
2.1450 |
2.1450 |
3.4701 |
2.7884 |
2.7884 |
| C4 |
3.4685 |
2.4929 |
1.5318 |
|
1.5232 |
2.1657 |
2.1657 |
1.0830 |
1.0830 |
2.1577 |
2.1662 |
2.1662 |
| C5 |
4.8970 |
3.8382 |
2.5278 |
1.5232 |
| 2.7766 |
2.7766 |
2.1510 |
2.1510 |
1.0826 |
1.0844 |
1.0844 |
| H6 |
3.1062 |
2.0731 |
1.0823 |
2.1657 |
2.7766 |
| 1.7447 |
2.5008 |
3.0475 |
3.7695 |
2.5986 |
3.1325 |
| H7 |
3.1062 |
2.0731 |
1.0823 |
2.1657 |
2.7766 |
1.7447 |
| 3.0475 |
2.5008 |
3.7695 |
3.1325 |
2.5986 |
| H8 |
3.5153 |
2.7191 |
2.1450 |
1.0830 |
2.1510 |
2.5008 |
3.0475 |
| 1.7387 |
2.4855 |
2.5094 |
3.0572 |
| H9 |
3.5153 |
2.7191 |
2.1450 |
1.0830 |
2.1510 |
3.0475 |
2.5008 |
1.7387 |
| 2.4855 |
3.0572 |
2.5094 |
| H10 |
5.6235 |
4.6412 |
3.4701 |
2.1577 |
1.0826 |
3.7695 |
3.7695 |
2.4855 |
2.4855 |
| 1.7510 |
1.7510 |
| H11 |
5.2346 |
4.1538 |
2.7884 |
2.1662 |
1.0844 |
2.5986 |
3.1325 |
2.5094 |
3.0572 |
1.7510 |
| 1.7540 |
| H12 |
5.2346 |
4.1538 |
2.7884 |
2.1662 |
1.0844 |
3.1325 |
2.5986 |
3.0572 |
2.5094 |
1.7510 |
1.7540 |
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Maximum atom distance is 5.6235Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.669 |
|
C2 |
C3 |
C4 |
112.339 |
|
C3 |
C4 |
C5 |
111.671 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
107.742 |
|
C2 |
C3 |
H7 |
107.742 |
|
C3 |
C4 |
H8 |
109.027 |
|
C3 |
C4 |
H9 |
109.027 |
|
C4 |
C3 |
H6 |
110.706 |
|
C4 |
C3 |
H7 |
110.706 |
|
C4 |
C5 |
H10 |
110.661 |
|
C4 |
C5 |
H11 |
111.232 |
|
C4 |
C5 |
H12 |
111.232 |
|
C5 |
C4 |
H8 |
110.101 |
|
C5 |
C4 |
H9 |
110.101 |
|
H6 |
C3 |
H7 |
107.411 |
|
H8 |
C4 |
H9 |
106.780 |
|
H10 |
C5 |
H11 |
107.810 |
|
H10 |
C5 |
H12 |
107.810 |
|
H11 |
C5 |
H12 |
107.947 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.