|
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
HF/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2375 |
0.2454 |
0.0000 |
|
1.2605 |
-0.0514 |
0.0000 |
| N2 |
-2.2411 |
-0.3252 |
0.0000 |
|
2.1640 |
0.6674 |
0.0000 |
| C3 |
0.0000 |
0.9837 |
0.0000 |
|
0.1519 |
-0.9719 |
0.0000 |
| H4 |
-0.1017 |
2.0507 |
0.0000 |
|
0.4172 |
-2.0104 |
0.0000 |
| C5 |
1.2095 |
0.4111 |
0.0000 |
|
-1.1315 |
-0.5930 |
0.0000 |
| H6 |
2.0607 |
1.0685 |
0.0000 |
|
-1.8709 |
-1.3740 |
0.0000 |
| C7 |
1.5128 |
-1.0626 |
0.0000 |
|
-1.6587 |
0.8162 |
0.0000 |
| H8 |
0.6166 |
-1.6662 |
0.0000 |
|
-0.8666 |
1.5509 |
0.0000 |
| H9 |
2.1017 |
-1.3212 |
0.8737 |
|
-2.2806 |
0.9807 |
0.8737 |
| H10 |
2.1017 |
-1.3212 |
-0.8737 |
|
-2.2806 |
0.9807 |
-0.8737 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1545 |
1.4409 |
2.1328 |
2.4525 |
3.3993 |
3.0455 |
2.6631 |
3.7905 |
3.7905 |
| N2 |
1.1545 |
| 2.5953 |
3.1971 |
3.5282 |
4.5219 |
3.8256 |
3.1567 |
4.5404 |
4.5404 |
| C3 |
1.4409 |
2.5953 |
|
1.0718 |
1.3381 |
2.0624 |
2.5448 |
2.7207 |
3.2393 |
3.2393 |
| H4 |
2.1328 |
3.1971 |
1.0718 |
| 2.0994 |
2.3750 |
3.5070 |
3.7856 |
4.1217 |
4.1217 |
| C5 |
2.4525 |
3.5282 |
1.3381 |
2.0994 |
|
1.0755 |
1.5046 |
2.1602 |
2.1355 |
2.1355 |
| H6 |
3.3993 |
4.5219 |
2.0624 |
2.3750 |
1.0755 |
| 2.2004 |
3.0925 |
2.5447 |
2.5447 |
| C7 |
3.0455 |
3.8256 |
2.5448 |
3.5070 |
1.5046 |
2.2004 |
|
1.0804 |
1.0849 |
1.0849 |
| H8 |
2.6631 |
3.1567 |
2.7207 |
3.7856 |
2.1602 |
3.0925 |
1.0804 |
| 1.7572 |
1.7572 |
| H9 |
3.7905 |
4.5404 |
3.2393 |
4.1217 |
2.1355 |
2.5447 |
1.0849 |
1.7572 |
| 1.7474 |
| H10 |
3.7905 |
4.5404 |
3.2393 |
4.1217 |
2.1355 |
2.5447 |
1.0849 |
1.7572 |
1.7474 |
|
Maximum atom distance is 4.5404Å
between atoms N2 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.847 |
|
N2 |
C1 |
C3 |
178.802 |
|
C3 |
C5 |
C7 |
126.963 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.373 |
|
C3 |
C5 |
H6 |
116.988 |
|
H4 |
C3 |
C5 |
120.780 |
|
C5 |
C7 |
H8 |
112.330 |
|
C5 |
C7 |
H9 |
110.052 |
|
C5 |
C7 |
H10 |
110.052 |
|
H6 |
C5 |
C7 |
116.049 |
|
H8 |
C7 |
H9 |
108.488 |
|
H8 |
C7 |
H10 |
108.488 |
|
H9 |
C7 |
H10 |
107.281 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.