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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 ((Z)-2-Butenenitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2- INChIKey=NKKMVIVFRUYPLQ-IHWYPQMZSA-N
PBEPBE_cp/3-21G
Point group is Cs
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-1.2145 |
0.2578 |
0.0000 |
| N2 |
-2.2219 |
-0.3591 |
0.0000 |
| C3 |
0.0000 |
0.9991 |
0.0000 |
| H4 |
-0.0980 |
2.0899 |
0.0000 |
| C5 |
1.2237 |
0.4204 |
0.0000 |
| H6 |
2.1044 |
1.0734 |
0.0000 |
| C7 |
1.4732 |
-1.0632 |
0.0000 |
| H8 |
0.5255 |
-1.6265 |
0.0000 |
| H9 |
2.0633 |
-1.3542 |
0.8900 |
| H10 |
2.0633 |
-1.3542 |
-0.8900 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1813 |
1.4228 |
2.1454 |
2.4435 |
3.4176 |
2.9947 |
2.5648 |
3.7596 |
3.7596 |
| N2 |
1.1813 |
| 2.6041 |
3.2416 |
3.5326 |
4.5573 |
3.7615 |
3.0257 |
4.4883 |
4.4883 |
| C3 |
1.4228 |
2.6041 |
|
1.0952 |
1.3536 |
2.1058 |
2.5344 |
2.6777 |
3.2538 |
3.2538 |
| H4 |
2.1454 |
3.2416 |
1.0952 |
| 2.1293 |
2.4257 |
3.5228 |
3.7684 |
4.1623 |
4.1623 |
| C5 |
2.4435 |
3.5326 |
1.3536 |
2.1293 |
|
1.0964 |
1.5044 |
2.1627 |
2.1555 |
2.1555 |
| H6 |
3.4176 |
4.5573 |
2.1058 |
2.4257 |
1.0964 |
| 2.2278 |
3.1277 |
2.5859 |
2.5859 |
| C7 |
2.9947 |
3.7615 |
2.5344 |
3.5228 |
1.5044 |
2.2278 |
|
1.1025 |
1.1068 |
1.1068 |
| H8 |
2.5648 |
3.0257 |
2.6777 |
3.7684 |
2.1627 |
3.1277 |
1.1025 |
| 1.7975 |
1.7975 |
| H9 |
3.7596 |
4.4883 |
3.2538 |
4.1623 |
2.1555 |
2.5859 |
1.1068 |
1.7975 |
| 1.7799 |
| H10 |
3.7596 |
4.4883 |
3.2538 |
4.1623 |
2.1555 |
2.5859 |
1.1068 |
1.7975 |
1.7799 |
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Maximum atom distance is 4.5573Å
between atoms N2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.