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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
MP2/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6152 |
0.3313 |
0.0000 |
|
-2.6213 |
-0.2789 |
0.0000 |
| C2 |
-1.4514 |
0.4823 |
0.0000 |
|
-1.5234 |
0.1356 |
0.0000 |
| C3 |
0.0000 |
0.6382 |
0.0000 |
|
-0.1467 |
0.6211 |
0.0000 |
| C4 |
0.7223 |
-0.7154 |
0.0000 |
|
0.8674 |
-0.5301 |
0.0000 |
| C5 |
2.2357 |
-0.5293 |
0.0000 |
|
2.2974 |
-0.0010 |
0.0000 |
| H6 |
0.2886 |
1.2208 |
0.8789 |
|
0.0002 |
1.2544 |
0.8789 |
| H7 |
0.2886 |
1.2208 |
-0.8789 |
|
0.0002 |
1.2544 |
-0.8789 |
| H8 |
0.4084 |
-1.2857 |
0.8770 |
|
0.6931 |
-1.1573 |
0.8770 |
| H9 |
0.4084 |
-1.2857 |
-0.8770 |
|
0.6931 |
-1.1573 |
-0.8770 |
| H10 |
2.7475 |
-1.4920 |
0.0000 |
|
3.0169 |
-0.8202 |
0.0000 |
| H11 |
2.5625 |
0.0240 |
0.8826 |
|
2.4883 |
0.6126 |
0.8826 |
| H12 |
2.5625 |
0.0240 |
-0.8826 |
|
2.4883 |
0.6126 |
-0.8826 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1735 |
2.6331 |
3.4978 |
4.9266 |
3.1616 |
3.1616 |
3.5392 |
3.5392 |
5.6641 |
5.2614 |
5.2614 |
| C2 |
1.1735 |
|
1.4597 |
2.4818 |
3.8233 |
2.0846 |
2.0846 |
2.7117 |
2.7117 |
4.6398 |
4.1353 |
4.1353 |
| C3 |
2.6331 |
1.4597 |
|
1.5342 |
2.5221 |
1.0933 |
1.0933 |
2.1534 |
2.1534 |
3.4765 |
2.7790 |
2.7790 |
| C4 |
3.4978 |
2.4818 |
1.5342 |
|
1.5248 |
2.1701 |
2.1701 |
1.0922 |
1.0922 |
2.1690 |
2.1707 |
2.1707 |
| C5 |
4.9266 |
3.8233 |
2.5221 |
1.5248 |
| 2.7615 |
2.7615 |
2.1634 |
2.1634 |
1.0903 |
1.0917 |
1.0917 |
| H6 |
3.1616 |
2.0846 |
1.0933 |
2.1701 |
2.7615 |
| 1.7579 |
2.5093 |
3.0627 |
3.7653 |
2.5696 |
3.1154 |
| H7 |
3.1616 |
2.0846 |
1.0933 |
2.1701 |
2.7615 |
1.7579 |
| 3.0627 |
2.5093 |
3.7653 |
3.1154 |
2.5696 |
| H8 |
3.5392 |
2.7117 |
2.1534 |
1.0922 |
2.1634 |
2.5093 |
3.0627 |
| 1.7540 |
2.5066 |
2.5210 |
3.0743 |
| H9 |
3.5392 |
2.7117 |
2.1534 |
1.0922 |
2.1634 |
3.0627 |
2.5093 |
1.7540 |
| 2.5066 |
3.0743 |
2.5210 |
| H10 |
5.6641 |
4.6398 |
3.4765 |
2.1690 |
1.0903 |
3.7653 |
3.7653 |
2.5066 |
2.5066 |
| 1.7639 |
1.7639 |
| H11 |
5.2614 |
4.1353 |
2.7790 |
2.1707 |
1.0917 |
2.5696 |
3.1154 |
2.5210 |
3.0743 |
1.7639 |
| 1.7652 |
| H12 |
5.2614 |
4.1353 |
2.7790 |
2.1707 |
1.0917 |
3.1154 |
2.5696 |
3.0743 |
2.5210 |
1.7639 |
1.7652 |
|
Maximum atom distance is 5.6641Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
178.740 |
|
C2 |
C3 |
C4 |
111.956 |
|
C3 |
C4 |
C5 |
111.076 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.628 |
|
C2 |
C3 |
H7 |
108.628 |
|
C3 |
C4 |
H8 |
108.987 |
|
C3 |
C4 |
H9 |
108.987 |
|
C4 |
C3 |
H6 |
110.233 |
|
C4 |
C3 |
H7 |
110.233 |
|
C4 |
C5 |
H10 |
110.987 |
|
C4 |
C5 |
H11 |
111.040 |
|
C4 |
C5 |
H12 |
111.040 |
|
C5 |
C4 |
H8 |
110.425 |
|
C5 |
C4 |
H9 |
110.425 |
|
H6 |
C3 |
H7 |
107.016 |
|
H8 |
C4 |
H9 |
106.828 |
|
H10 |
C5 |
H11 |
107.873 |
|
H10 |
C5 |
H12 |
107.873 |
|
H11 |
C5 |
H12 |
107.884 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.