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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
MP2=FULL/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6056 |
0.3382 |
0.0000 |
|
-2.6131 |
-0.2740 |
0.0000 |
| C2 |
-1.4450 |
0.4791 |
0.0000 |
|
-1.5167 |
0.1317 |
0.0000 |
| C3 |
0.0000 |
0.6333 |
0.0000 |
|
-0.1466 |
0.6161 |
0.0000 |
| C4 |
0.7189 |
-0.7155 |
0.0000 |
|
0.8650 |
-0.5297 |
0.0000 |
| C5 |
2.2270 |
-0.5280 |
0.0000 |
|
2.2887 |
0.0017 |
0.0000 |
| H6 |
0.2888 |
1.2140 |
0.8775 |
|
0.0000 |
1.2478 |
0.8775 |
| H7 |
0.2888 |
1.2140 |
-0.8775 |
|
0.0000 |
1.2478 |
-0.8775 |
| H8 |
0.4060 |
-1.2848 |
0.8753 |
|
0.6924 |
-1.1560 |
0.8753 |
| H9 |
0.4060 |
-1.2848 |
-0.8753 |
|
0.6924 |
-1.1560 |
-0.8753 |
| H10 |
2.7395 |
-1.4881 |
0.0000 |
|
3.0095 |
-0.8137 |
0.0000 |
| H11 |
2.5524 |
0.0243 |
0.8810 |
|
2.4775 |
0.6144 |
0.8810 |
| H12 |
2.5524 |
0.0243 |
-0.8810 |
|
2.4775 |
0.6144 |
-0.8810 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1691 |
2.6222 |
3.4875 |
4.9096 |
3.1487 |
3.1487 |
3.5313 |
3.5313 |
5.6485 |
5.2421 |
5.2421 |
| C2 |
1.1691 |
|
1.4532 |
2.4718 |
3.8076 |
2.0775 |
2.0775 |
2.7026 |
2.7026 |
4.6239 |
4.1185 |
4.1185 |
| C3 |
2.6222 |
1.4532 |
|
1.5285 |
2.5116 |
1.0911 |
1.0911 |
2.1472 |
2.1472 |
3.4649 |
2.7680 |
2.7680 |
| C4 |
3.4875 |
2.4718 |
1.5285 |
|
1.5196 |
2.1628 |
2.1628 |
1.0900 |
1.0900 |
2.1633 |
2.1645 |
2.1645 |
| C5 |
4.9096 |
3.8076 |
2.5116 |
1.5196 |
| 2.7497 |
2.7497 |
2.1575 |
2.1575 |
1.0883 |
1.0895 |
1.0895 |
| H6 |
3.1487 |
2.0775 |
1.0911 |
2.1628 |
2.7497 |
| 1.7550 |
2.5015 |
3.0545 |
3.7519 |
2.5572 |
3.1034 |
| H7 |
3.1487 |
2.0775 |
1.0911 |
2.1628 |
2.7497 |
1.7550 |
| 3.0545 |
2.5015 |
3.7519 |
3.1034 |
2.5572 |
| H8 |
3.5313 |
2.7026 |
2.1472 |
1.0900 |
2.1575 |
2.5015 |
3.0545 |
| 1.7506 |
2.5005 |
2.5141 |
3.0668 |
| H9 |
3.5313 |
2.7026 |
2.1472 |
1.0900 |
2.1575 |
3.0545 |
2.5015 |
1.7506 |
| 2.5005 |
3.0668 |
2.5141 |
| H10 |
5.6485 |
4.6239 |
3.4649 |
2.1633 |
1.0883 |
3.7519 |
3.7519 |
2.5005 |
2.5005 |
| 1.7603 |
1.7603 |
| H11 |
5.2421 |
4.1185 |
2.7680 |
2.1645 |
1.0895 |
2.5572 |
3.1034 |
2.5141 |
3.0668 |
1.7603 |
| 1.7620 |
| H12 |
5.2421 |
4.1185 |
2.7680 |
2.1645 |
1.0895 |
3.1034 |
2.5572 |
3.0668 |
2.5141 |
1.7603 |
1.7620 |
|
Maximum atom distance is 5.6485Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.168 |
|
C2 |
C3 |
C4 |
111.968 |
|
C3 |
C4 |
C5 |
110.971 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.642 |
|
C2 |
C3 |
H7 |
108.642 |
|
C3 |
C4 |
H8 |
109.021 |
|
C3 |
C4 |
H9 |
109.021 |
|
C4 |
C3 |
H6 |
110.189 |
|
C4 |
C3 |
H7 |
110.189 |
|
C4 |
C5 |
H10 |
111.010 |
|
C4 |
C5 |
H11 |
111.036 |
|
C4 |
C5 |
H12 |
111.036 |
|
C5 |
C4 |
H8 |
110.445 |
|
C5 |
C4 |
H9 |
110.445 |
|
H6 |
C3 |
H7 |
107.068 |
|
H8 |
C4 |
H9 |
106.833 |
|
H10 |
C5 |
H11 |
107.849 |
|
H10 |
C5 |
H12 |
107.849 |
|
H11 |
C5 |
H12 |
107.917 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.