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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6902 |
0.3408 |
0.0000 |
|
2.6972 |
0.2797 |
0.0000 |
| C2 |
-1.4862 |
0.4882 |
0.0000 |
|
1.5582 |
-0.1375 |
0.0000 |
| C3 |
0.0000 |
0.6462 |
0.0000 |
|
0.1469 |
-0.6292 |
0.0000 |
| C4 |
0.7473 |
-0.7332 |
0.0000 |
|
-0.8944 |
0.5441 |
0.0000 |
| C5 |
2.2934 |
-0.5314 |
0.0000 |
|
-2.3541 |
-0.0039 |
0.0000 |
| H6 |
0.2917 |
1.2293 |
0.8933 |
|
-0.0046 |
-1.2634 |
0.8933 |
| H7 |
0.2917 |
1.2293 |
-0.8933 |
|
-0.0046 |
-1.2634 |
-0.8933 |
| H8 |
0.4381 |
-1.3093 |
0.8917 |
|
-0.7243 |
1.1754 |
0.8917 |
| H9 |
0.4381 |
-1.3093 |
-0.8917 |
|
-0.7243 |
1.1754 |
-0.8917 |
| H10 |
2.8130 |
-1.5056 |
0.0000 |
|
-3.0816 |
0.8267 |
0.0000 |
| H11 |
2.6158 |
0.0306 |
0.8958 |
|
-2.5403 |
-0.6245 |
0.8958 |
| H12 |
2.6158 |
0.0306 |
-0.8958 |
|
-2.5403 |
-0.6245 |
-0.8958 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.2130 |
2.7075 |
3.6014 |
5.0593 |
3.2372 |
3.2372 |
3.6475 |
3.6475 |
5.8046 |
5.3900 |
5.3900 |
| C2 |
1.2130 |
|
1.4945 |
2.5456 |
3.9147 |
2.1232 |
2.1232 |
2.7801 |
2.7801 |
4.7390 |
4.2235 |
4.2235 |
| C3 |
2.7075 |
1.4945 |
|
1.5688 |
2.5780 |
1.1060 |
1.1060 |
2.1934 |
2.1934 |
3.5416 |
2.8326 |
2.8326 |
| C4 |
3.6014 |
2.5456 |
1.5688 |
|
1.5592 |
2.2038 |
2.2038 |
1.1057 |
1.1057 |
2.2053 |
2.2084 |
2.2084 |
| C5 |
5.0593 |
3.9147 |
2.5780 |
1.5592 |
| 2.8115 |
2.8115 |
2.2005 |
2.2005 |
1.1041 |
1.1055 |
1.1055 |
| H6 |
3.2372 |
2.1232 |
1.1060 |
2.2038 |
2.8115 |
| 1.7867 |
2.5427 |
3.1068 |
3.8255 |
2.6150 |
3.1684 |
| H7 |
3.2372 |
2.1232 |
1.1060 |
2.2038 |
2.8115 |
1.7867 |
| 3.1068 |
2.5427 |
3.8255 |
3.1684 |
2.6150 |
| H8 |
3.6475 |
2.7801 |
2.1934 |
1.1057 |
2.2005 |
2.5427 |
3.1068 |
| 1.7834 |
2.5443 |
2.5569 |
3.1197 |
| H9 |
3.6475 |
2.7801 |
2.1934 |
1.1057 |
2.2005 |
3.1068 |
2.5427 |
1.7834 |
| 2.5443 |
3.1197 |
2.5569 |
| H10 |
5.8046 |
4.7390 |
3.5416 |
2.2053 |
1.1041 |
3.8255 |
3.8255 |
2.5443 |
2.5443 |
| 1.7892 |
1.7892 |
| H11 |
5.3900 |
4.2235 |
2.8326 |
2.2084 |
1.1055 |
2.6150 |
3.1684 |
2.5569 |
3.1197 |
1.7892 |
| 1.7915 |
| H12 |
5.3900 |
4.2235 |
2.8326 |
2.2084 |
1.1055 |
3.1684 |
2.6150 |
3.1197 |
2.5569 |
1.7892 |
1.7915 |
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Maximum atom distance is 5.8046Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.088 |
|
C2 |
C3 |
C4 |
112.381 |
|
C3 |
C4 |
C5 |
111.013 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.543 |
|
C2 |
C3 |
H7 |
108.543 |
|
C3 |
C4 |
H8 |
108.959 |
|
C3 |
C4 |
H9 |
108.959 |
|
C4 |
C3 |
H6 |
109.750 |
|
C4 |
C3 |
H7 |
109.750 |
|
C4 |
C5 |
H10 |
110.636 |
|
C4 |
C5 |
H11 |
110.791 |
|
C4 |
C5 |
H12 |
110.791 |
|
C5 |
C4 |
H8 |
110.164 |
|
C5 |
C4 |
H9 |
110.164 |
|
H6 |
C3 |
H7 |
107.753 |
|
H8 |
C4 |
H9 |
107.497 |
|
H10 |
C5 |
H11 |
108.139 |
|
H10 |
C5 |
H12 |
108.139 |
|
H11 |
C5 |
H12 |
108.244 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.