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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
CID/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
-2.6037 |
0.3552 |
0.0000 |
|
-2.6136 |
-0.2729 |
0.0000 |
| C2 |
-1.4600 |
0.4859 |
0.0000 |
|
-1.5336 |
0.1255 |
0.0000 |
| C3 |
0.0000 |
0.6337 |
0.0000 |
|
-0.1504 |
0.6156 |
0.0000 |
| C4 |
0.7212 |
-0.7172 |
0.0000 |
|
0.8708 |
-0.5256 |
0.0000 |
| C5 |
2.2344 |
-0.5432 |
0.0000 |
|
2.2994 |
0.0026 |
0.0000 |
| H6 |
0.2825 |
1.2167 |
0.8763 |
|
-0.0143 |
1.2490 |
0.8763 |
| H7 |
0.2825 |
1.2167 |
-0.8763 |
|
-0.0143 |
1.2490 |
-0.8763 |
| H8 |
0.4089 |
-1.2875 |
0.8743 |
|
0.7028 |
-1.1537 |
0.8743 |
| H9 |
0.4089 |
-1.2875 |
-0.8743 |
|
0.7028 |
-1.1537 |
-0.8743 |
| H10 |
2.7350 |
-1.5096 |
0.0000 |
|
3.0152 |
-0.8174 |
0.0000 |
| H11 |
2.5674 |
0.0048 |
0.8812 |
|
2.4929 |
0.6140 |
0.8812 |
| H12 |
2.5674 |
0.0048 |
-0.8812 |
|
2.4929 |
0.6140 |
-0.8812 |
Atom - Atom Distances (Å)
| |
N1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| N1 |
|
1.1511 |
2.6185 |
3.4935 |
4.9207 |
3.1370 |
3.1370 |
3.5410 |
3.5410 |
5.6550 |
5.2573 |
5.2573 |
| C2 |
1.1511 |
|
1.4675 |
2.4910 |
3.8350 |
2.0829 |
2.0829 |
2.7207 |
2.7207 |
4.6454 |
4.1507 |
4.1507 |
| C3 |
2.6185 |
1.4675 |
|
1.5314 |
2.5254 |
1.0898 |
1.0898 |
2.1501 |
2.1501 |
3.4748 |
2.7863 |
2.7863 |
| C4 |
3.4935 |
2.4910 |
1.5314 |
|
1.5232 |
2.1681 |
2.1681 |
1.0896 |
1.0896 |
2.1641 |
2.1694 |
2.1694 |
| C5 |
4.9207 |
3.8350 |
2.5254 |
1.5232 |
| 2.7703 |
2.7703 |
2.1566 |
2.1566 |
1.0884 |
1.0898 |
1.0898 |
| H6 |
3.1370 |
2.0829 |
1.0898 |
2.1681 |
2.7703 |
| 1.7526 |
2.5074 |
3.0581 |
3.7703 |
2.5864 |
3.1270 |
| H7 |
3.1370 |
2.0829 |
1.0898 |
2.1681 |
2.7703 |
1.7526 |
| 3.0581 |
2.5074 |
3.7703 |
3.1270 |
2.5864 |
| H8 |
3.5410 |
2.7207 |
2.1501 |
1.0896 |
2.1566 |
2.5074 |
3.0581 |
| 1.7486 |
2.4949 |
2.5158 |
3.0677 |
| H9 |
3.5410 |
2.7207 |
2.1501 |
1.0896 |
2.1566 |
3.0581 |
2.5074 |
1.7486 |
| 2.4949 |
3.0677 |
2.5158 |
| H10 |
5.6550 |
4.6454 |
3.4748 |
2.1641 |
1.0884 |
3.7703 |
3.7703 |
2.4949 |
2.4949 |
| 1.7601 |
1.7601 |
| H11 |
5.2573 |
4.1507 |
2.7863 |
2.1694 |
1.0898 |
2.5864 |
3.1270 |
2.5158 |
3.0677 |
1.7601 |
| 1.7624 |
| H12 |
5.2573 |
4.1507 |
2.7863 |
2.1694 |
1.0898 |
3.1270 |
2.5864 |
3.0677 |
2.5158 |
1.7601 |
1.7624 |
|
Maximum atom distance is 5.6550Å
between atoms N1 and H10.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
C2 |
C3 |
179.266 |
|
C2 |
C3 |
C4 |
112.310 |
|
C3 |
C4 |
C5 |
111.532 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
H6 |
108.171 |
|
C2 |
C3 |
H7 |
108.171 |
|
C3 |
C4 |
H8 |
109.073 |
|
C3 |
C4 |
H9 |
109.073 |
|
C4 |
C3 |
H6 |
110.477 |
|
C4 |
C3 |
H7 |
110.477 |
|
C4 |
C5 |
H10 |
110.825 |
|
C4 |
C5 |
H11 |
111.165 |
|
C4 |
C5 |
H12 |
111.165 |
|
C5 |
C4 |
H8 |
110.155 |
|
C5 |
C4 |
H9 |
110.155 |
|
H6 |
C3 |
H7 |
107.050 |
|
H8 |
C4 |
H9 |
106.722 |
|
H10 |
C5 |
H11 |
107.810 |
|
H10 |
C5 |
H12 |
107.810 |
|
H11 |
C5 |
H12 |
107.918 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.