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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
mPW1PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6077 |
0.3887 |
0.0000 |
|
2.6228 |
0.2680 |
0.0000 |
| C2 |
-1.4540 |
0.5012 |
0.0000 |
|
1.5328 |
-0.1262 |
0.0000 |
| C3 |
0.0000 |
0.6270 |
0.0000 |
|
0.1550 |
-0.6075 |
0.0000 |
| C4 |
0.7192 |
-0.7292 |
0.0000 |
|
-0.8771 |
0.5287 |
0.0000 |
| C5 |
2.2331 |
-0.5623 |
0.0000 |
|
-2.3028 |
-0.0072 |
0.0000 |
| H6 |
0.2904 |
1.2126 |
0.8791 |
|
0.0184 |
-1.2468 |
0.8791 |
| H7 |
0.2904 |
1.2126 |
-0.8791 |
|
0.0184 |
-1.2468 |
-0.8791 |
| H8 |
0.4015 |
-1.3007 |
0.8772 |
|
-0.7106 |
1.1611 |
0.8772 |
| H9 |
0.4015 |
-1.3007 |
-0.8772 |
|
-0.7106 |
1.1611 |
-0.8772 |
| H10 |
2.7311 |
-1.5347 |
0.0000 |
|
-3.0258 |
0.8119 |
0.0000 |
| H11 |
2.5745 |
-0.0152 |
0.8841 |
|
-2.4984 |
-0.6218 |
0.8841 |
| H12 |
2.5745 |
-0.0152 |
-0.8841 |
|
-2.4984 |
-0.6218 |
-0.8841 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1591 |
2.6185 |
3.5097 |
4.9333 |
3.1386 |
3.1386 |
3.5608 |
3.5608 |
5.6747 |
5.2726 |
5.2726 |
| C2 |
1.1591 |
|
1.4595 |
2.4974 |
3.8375 |
2.0790 |
2.0790 |
2.7313 |
2.7313 |
4.6541 |
4.1566 |
4.1566 |
| C3 |
2.6185 |
1.4595 |
|
1.5351 |
2.5301 |
1.0955 |
1.0955 |
2.1557 |
2.1557 |
3.4831 |
2.7968 |
2.7968 |
| C4 |
3.5097 |
2.4974 |
1.5351 |
|
1.5231 |
2.1742 |
2.1742 |
1.0941 |
1.0941 |
2.1672 |
2.1757 |
2.1757 |
| C5 |
4.9333 |
3.8375 |
2.5301 |
1.5231 |
| 2.7744 |
2.7744 |
2.1609 |
2.1609 |
1.0925 |
1.0943 |
1.0943 |
| H6 |
3.1386 |
2.0790 |
1.0955 |
2.1742 |
2.7744 |
| 1.7582 |
2.5158 |
3.0682 |
3.7786 |
2.5932 |
3.1358 |
| H7 |
3.1386 |
2.0790 |
1.0955 |
2.1742 |
2.7744 |
1.7582 |
| 3.0682 |
2.5158 |
3.7786 |
3.1358 |
2.5932 |
| H8 |
3.5608 |
2.7313 |
2.1557 |
1.0941 |
2.1609 |
2.5158 |
3.0682 |
| 1.7545 |
2.5003 |
2.5248 |
3.0784 |
| H9 |
3.5608 |
2.7313 |
2.1557 |
1.0941 |
2.1609 |
3.0682 |
2.5158 |
1.7545 |
| 2.5003 |
3.0784 |
2.5248 |
| H10 |
5.6747 |
4.6541 |
3.4831 |
2.1672 |
1.0925 |
3.7786 |
3.7786 |
2.5003 |
2.5003 |
| 1.7650 |
1.7650 |
| H11 |
5.2726 |
4.1566 |
2.7968 |
2.1757 |
1.0943 |
2.5932 |
3.1358 |
2.5248 |
3.0784 |
1.7650 |
| 1.7681 |
| H12 |
5.2726 |
4.1566 |
2.7968 |
2.1757 |
1.0943 |
3.1358 |
2.5932 |
3.0784 |
2.5248 |
1.7650 |
1.7681 |
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Maximum atom distance is 5.6747Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.372 |
|
C2 |
C3 |
C4 |
112.995 |
|
C3 |
C4 |
C5 |
111.648 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.070 |
|
C2 |
C3 |
H7 |
108.070 |
|
C3 |
C4 |
H8 |
108.994 |
|
C3 |
C4 |
H9 |
108.994 |
|
C4 |
C3 |
H6 |
110.370 |
|
C4 |
C3 |
H7 |
110.370 |
|
C4 |
C5 |
H10 |
110.829 |
|
C4 |
C5 |
H11 |
111.400 |
|
C4 |
C5 |
H12 |
111.400 |
|
C5 |
C4 |
H8 |
110.233 |
|
C5 |
C4 |
H9 |
110.233 |
|
H6 |
C3 |
H7 |
106.730 |
|
H8 |
C4 |
H9 |
106.596 |
|
H10 |
C5 |
H11 |
107.628 |
|
H10 |
C5 |
H12 |
107.628 |
|
H11 |
C5 |
H12 |
107.776 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.