|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H5N ((Z)-2-Butenenitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2- INChIKey=NKKMVIVFRUYPLQ-IHWYPQMZSA-N
B3LYP/SDD
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2351 |
0.2562 |
0.0000 |
|
1.2551 |
-0.1258 |
0.0000 |
| N2 |
-2.2646 |
-0.3300 |
0.0000 |
|
2.2178 |
0.5647 |
0.0000 |
| C3 |
0.0000 |
0.9910 |
0.0000 |
|
0.1035 |
-0.9855 |
0.0000 |
| H4 |
-0.0962 |
2.0747 |
0.0000 |
|
0.3123 |
-2.0533 |
0.0000 |
| C5 |
1.2267 |
0.4084 |
0.0000 |
|
-1.1774 |
-0.5343 |
0.0000 |
| H6 |
2.0922 |
1.0728 |
0.0000 |
|
-1.9687 |
-1.2854 |
0.0000 |
| C7 |
1.5145 |
-1.0695 |
0.0000 |
|
-1.6179 |
0.9055 |
0.0000 |
| H8 |
0.5989 |
-1.6685 |
0.0000 |
|
-0.7699 |
1.5969 |
0.0000 |
| H9 |
2.1104 |
-1.3426 |
0.8824 |
|
-2.2391 |
1.1149 |
0.8824 |
| H10 |
2.1104 |
-1.3426 |
-0.8824 |
|
-2.2391 |
1.1149 |
-0.8824 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1847 |
1.4372 |
2.1458 |
2.4666 |
3.4261 |
3.0525 |
2.6586 |
3.8115 |
3.8115 |
| N2 |
1.1847 |
| 2.6217 |
3.2380 |
3.5686 |
4.5771 |
3.8508 |
3.1609 |
4.5765 |
4.5765 |
| C3 |
1.4372 |
2.6217 |
|
1.0880 |
1.3580 |
2.0938 |
2.5572 |
2.7261 |
3.2677 |
3.2677 |
| H4 |
2.1458 |
3.2380 |
1.0880 |
| 2.1276 |
2.4069 |
3.5328 |
3.8073 |
4.1624 |
4.1624 |
| C5 |
2.4666 |
3.5686 |
1.3580 |
2.1276 |
|
1.0911 |
1.5057 |
2.1698 |
2.1507 |
2.1507 |
| H6 |
3.4261 |
4.5771 |
2.0938 |
2.4069 |
1.0911 |
| 2.2188 |
3.1217 |
2.5716 |
2.5716 |
| C7 |
3.0525 |
3.8508 |
2.5572 |
3.5328 |
1.5057 |
2.2188 |
|
1.0941 |
1.0992 |
1.0992 |
| H8 |
2.6586 |
3.1609 |
2.7261 |
3.8073 |
2.1698 |
3.1217 |
1.0941 |
| 1.7803 |
1.7803 |
| H9 |
3.8115 |
4.5765 |
3.2677 |
4.1624 |
2.1507 |
2.5716 |
1.0992 |
1.7803 |
| 1.7648 |
| H10 |
3.8115 |
4.5765 |
3.2677 |
4.1624 |
2.1507 |
2.5716 |
1.0992 |
1.7803 |
1.7648 |
|
Maximum atom distance is 4.5771Å
between atoms N2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.850 |
|
N2 |
C1 |
C3 |
178.910 |
|
C3 |
C5 |
C7 |
126.421 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.676 |
|
C3 |
C5 |
H6 |
117.088 |
|
H4 |
C3 |
C5 |
120.474 |
|
C5 |
C7 |
H8 |
112.176 |
|
C5 |
C7 |
H9 |
110.332 |
|
C5 |
C7 |
H10 |
110.332 |
|
H6 |
C5 |
C7 |
116.492 |
|
H8 |
C7 |
H9 |
108.520 |
|
H8 |
C7 |
H10 |
108.520 |
|
H9 |
C7 |
H10 |
106.785 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.