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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
BLYP/6-31G(2df,p)
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6262 |
0.4124 |
0.0000 |
|
-2.6441 |
-0.2756 |
0.0000 |
| C2 |
-1.4632 |
0.5213 |
0.0000 |
|
-1.5479 |
0.1283 |
0.0000 |
| C3 |
0.0000 |
0.6373 |
0.0000 |
|
-0.1636 |
0.6160 |
0.0000 |
| C4 |
0.7187 |
-0.7418 |
0.0000 |
|
0.8850 |
-0.5324 |
0.0000 |
| C5 |
2.2520 |
-0.5909 |
0.0000 |
|
2.3282 |
0.0070 |
0.0000 |
| H6 |
0.3058 |
1.2238 |
0.8839 |
|
-0.0186 |
1.2613 |
0.8839 |
| H7 |
0.3058 |
1.2238 |
-0.8839 |
|
-0.0186 |
1.2613 |
-0.8839 |
| H8 |
0.3912 |
-1.3139 |
0.8830 |
|
0.7154 |
-1.1694 |
0.8830 |
| H9 |
0.3912 |
-1.3139 |
-0.8830 |
|
0.7154 |
-1.1694 |
-0.8830 |
| H10 |
2.7410 |
-1.5768 |
0.0000 |
|
3.0539 |
-0.8203 |
0.0000 |
| H11 |
2.6017 |
-0.0428 |
0.8902 |
|
2.5255 |
0.6265 |
0.8902 |
| H12 |
2.6017 |
-0.0428 |
-0.8902 |
|
2.5255 |
0.6265 |
-0.8902 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1682 |
2.6358 |
3.5384 |
4.9803 |
3.1681 |
3.1681 |
3.5867 |
3.5867 |
5.7239 |
5.3226 |
5.3226 |
| C2 |
1.1682 |
|
1.4677 |
2.5211 |
3.8780 |
2.0986 |
2.0986 |
2.7543 |
2.7543 |
4.6986 |
4.1992 |
4.1992 |
| C3 |
2.6358 |
1.4677 |
|
1.5552 |
2.5652 |
1.1040 |
1.1040 |
2.1772 |
2.1772 |
3.5235 |
2.8326 |
2.8326 |
| C4 |
3.5384 |
2.5211 |
1.5552 |
|
1.5407 |
2.1944 |
2.1944 |
1.1020 |
1.1020 |
2.1879 |
2.1969 |
2.1969 |
| C5 |
4.9803 |
3.8780 |
2.5652 |
1.5407 |
| 2.8040 |
2.8040 |
2.1829 |
2.1829 |
1.1005 |
1.1023 |
1.1023 |
| H6 |
3.1681 |
2.0986 |
1.1040 |
2.1944 |
2.8040 |
| 1.7679 |
2.5391 |
3.0935 |
3.8151 |
2.6221 |
3.1659 |
| H7 |
3.1681 |
2.0986 |
1.1040 |
2.1944 |
2.8040 |
1.7679 |
| 3.0935 |
2.5391 |
3.8151 |
3.1659 |
2.6221 |
| H8 |
3.5867 |
2.7543 |
2.1772 |
1.1020 |
2.1829 |
2.5391 |
3.0935 |
| 1.7661 |
2.5240 |
2.5499 |
3.1058 |
| H9 |
3.5867 |
2.7543 |
2.1772 |
1.1020 |
2.1829 |
3.0935 |
2.5391 |
1.7661 |
| 2.5240 |
3.1058 |
2.5499 |
| H10 |
5.7239 |
4.6986 |
3.5235 |
2.1879 |
1.1005 |
3.8151 |
3.8151 |
2.5240 |
2.5240 |
| 1.7790 |
1.7790 |
| H11 |
5.3226 |
4.1992 |
2.8326 |
2.1969 |
1.1023 |
2.6221 |
3.1659 |
2.5499 |
3.1058 |
1.7790 |
| 1.7803 |
| H12 |
5.3226 |
4.1992 |
2.8326 |
2.1969 |
1.1023 |
3.1659 |
2.6221 |
3.1058 |
2.5499 |
1.7790 |
1.7803 |
|
Maximum atom distance is 5.7239Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.182 |
|
C2 |
C3 |
C4 |
112.991 |
|
C3 |
C4 |
C5 |
111.906 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.550 |
|
C2 |
C3 |
H7 |
108.550 |
|
C3 |
C4 |
H8 |
108.847 |
|
C3 |
C4 |
H9 |
108.847 |
|
C4 |
C3 |
H6 |
110.065 |
|
C4 |
C3 |
H7 |
110.065 |
|
C4 |
C5 |
H10 |
110.763 |
|
C4 |
C5 |
H11 |
111.371 |
|
C4 |
C5 |
H12 |
111.371 |
|
C5 |
C4 |
H8 |
110.280 |
|
C5 |
C4 |
H9 |
110.280 |
|
H6 |
C3 |
H7 |
106.386 |
|
H8 |
C4 |
H9 |
106.518 |
|
H10 |
C5 |
H11 |
107.728 |
|
H10 |
C5 |
H12 |
107.728 |
|
H11 |
C5 |
H12 |
107.709 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.