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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
QCISD/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6369 |
0.3391 |
0.0000 |
|
2.6440 |
0.2784 |
0.0000 |
| C2 |
-1.4737 |
0.4813 |
0.0000 |
|
1.5450 |
-0.1283 |
0.0000 |
| C3 |
0.0000 |
0.6375 |
0.0000 |
|
0.1471 |
-0.6203 |
0.0000 |
| C4 |
0.7345 |
-0.7173 |
0.0000 |
|
-0.8801 |
0.5285 |
0.0000 |
| C5 |
2.2566 |
-0.5325 |
0.0000 |
|
-2.3186 |
-0.0025 |
0.0000 |
| H6 |
0.2826 |
1.2304 |
0.8892 |
|
0.0089 |
-1.2624 |
0.8892 |
| H7 |
0.2826 |
1.2304 |
-0.8892 |
|
0.0089 |
-1.2624 |
-0.8892 |
| H8 |
0.4194 |
-1.2972 |
0.8874 |
|
-0.7074 |
1.1654 |
0.8874 |
| H9 |
0.4194 |
-1.2972 |
-0.8874 |
|
-0.7074 |
1.1654 |
-0.8874 |
| H10 |
2.7722 |
-1.5087 |
0.0000 |
|
-3.0454 |
0.8284 |
0.0000 |
| H11 |
2.5888 |
0.0274 |
0.8940 |
|
-2.5126 |
-0.6239 |
0.8940 |
| H12 |
2.5888 |
0.0274 |
-0.8940 |
|
-2.5126 |
-0.6239 |
-0.8940 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1719 |
2.6537 |
3.5330 |
4.9705 |
3.1794 |
3.1794 |
3.5785 |
3.5785 |
5.7159 |
5.3108 |
5.3108 |
| C2 |
1.1719 |
|
1.4819 |
2.5125 |
3.8656 |
2.1063 |
2.1063 |
2.7449 |
2.7449 |
4.6890 |
4.1844 |
4.1844 |
| C3 |
2.6537 |
1.4819 |
|
1.5411 |
2.5419 |
1.1055 |
1.1055 |
2.1694 |
2.1694 |
3.5058 |
2.8059 |
2.8059 |
| C4 |
3.5330 |
2.5125 |
1.5411 |
|
1.5333 |
2.1882 |
2.1882 |
1.1059 |
1.1059 |
2.1860 |
2.1891 |
2.1891 |
| C5 |
4.9705 |
3.8656 |
2.5419 |
1.5333 |
| 2.7920 |
2.7920 |
2.1789 |
2.1789 |
1.1040 |
1.1059 |
1.1059 |
| H6 |
3.1794 |
2.1063 |
1.1055 |
2.1882 |
2.7920 |
| 1.7785 |
2.5313 |
3.0926 |
3.8067 |
2.6011 |
3.1537 |
| H7 |
3.1794 |
2.1063 |
1.1055 |
2.1882 |
2.7920 |
1.7785 |
| 3.0926 |
2.5313 |
3.8067 |
3.1537 |
2.6011 |
| H8 |
3.5785 |
2.7449 |
2.1694 |
1.1059 |
2.1789 |
2.5313 |
3.0926 |
| 1.7748 |
2.5234 |
2.5418 |
3.1039 |
| H9 |
3.5785 |
2.7449 |
2.1694 |
1.1059 |
2.1789 |
3.0926 |
2.5313 |
1.7748 |
| 2.5234 |
3.1039 |
2.5418 |
| H10 |
5.7159 |
4.6890 |
3.5058 |
2.1860 |
1.1040 |
3.8067 |
3.8067 |
2.5234 |
2.5234 |
| 1.7867 |
1.7867 |
| H11 |
5.3108 |
4.1844 |
2.8059 |
2.1891 |
1.1059 |
2.6011 |
3.1537 |
2.5418 |
3.1039 |
1.7867 |
| 1.7880 |
| H12 |
5.3108 |
4.1844 |
2.8059 |
2.1891 |
1.1059 |
3.1537 |
2.6011 |
3.1039 |
2.5418 |
1.7867 |
1.7880 |
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Maximum atom distance is 5.7159Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.080 |
|
C2 |
C3 |
C4 |
112.414 |
|
C3 |
C4 |
C5 |
111.542 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.103 |
|
C2 |
C3 |
H7 |
108.103 |
|
C3 |
C4 |
H8 |
108.978 |
|
C3 |
C4 |
H9 |
108.978 |
|
C4 |
C3 |
H6 |
110.467 |
|
C4 |
C3 |
H7 |
110.467 |
|
C4 |
C5 |
H10 |
110.916 |
|
C4 |
C5 |
H11 |
111.050 |
|
C4 |
C5 |
H12 |
111.050 |
|
C5 |
C4 |
H8 |
110.243 |
|
C5 |
C4 |
H9 |
110.243 |
|
H6 |
C3 |
H7 |
107.100 |
|
H8 |
C4 |
H9 |
106.724 |
|
H10 |
C5 |
H11 |
107.904 |
|
H10 |
C5 |
H12 |
107.904 |
|
H11 |
C5 |
H12 |
107.874 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.