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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 C4H5N ((E)-2-Butenenitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2+ INChIKey=NKKMVIVFRUYPLQ-NSCUHMNNSA-N
PBEPBEultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
2.6728 |
0.4047 |
0.0000 |
|
-2.4871 |
-1.0594 |
0.0000 |
| H2 |
2.6454 |
-1.1525 |
0.8846 |
|
-2.8493 |
0.4554 |
0.8846 |
| H3 |
2.6454 |
-1.1525 |
-0.8846 |
|
-2.8493 |
0.4554 |
-0.8846 |
| C4 |
2.2554 |
-0.6152 |
0.0000 |
|
-2.3376 |
0.0325 |
0.0000 |
| H5 |
0.2567 |
-1.5846 |
0.0000 |
|
-0.6442 |
1.4703 |
0.0000 |
| C6 |
0.7604 |
-0.6095 |
0.0000 |
|
-0.8885 |
0.4003 |
0.0000 |
| H7 |
0.4671 |
1.5031 |
0.0000 |
|
-0.0770 |
-1.5721 |
0.0000 |
| C8 |
0.0000 |
0.5102 |
0.0000 |
|
0.1274 |
-0.4941 |
0.0000 |
| N9 |
-2.6036 |
0.4818 |
0.0000 |
|
2.6414 |
0.1836 |
0.0000 |
| C10 |
-1.4262 |
0.4826 |
0.0000 |
|
1.5015 |
-0.1112 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
H2 |
H3 |
C4 |
H5 |
C6 |
H7 |
C8 |
N9 |
C10 |
| H1 |
| 1.7911 |
1.7911 |
1.1020 |
3.1297 |
2.1647 |
2.4641 |
2.6749 |
5.2770 |
4.0997 |
| H2 |
1.7911 |
| 1.7692 |
1.1060 |
2.5836 |
2.1518 |
3.5467 |
3.2473 |
5.5682 |
4.4758 |
| H3 |
1.7911 |
1.7692 |
|
1.1060 |
2.5836 |
2.1518 |
3.5467 |
3.2473 |
5.5682 |
4.4758 |
| C4 |
1.1020 |
1.1060 |
1.1060 |
| 2.2214 |
1.4950 |
2.7722 |
2.5206 |
4.9813 |
3.8417 |
| H5 |
3.1297 |
2.5836 |
2.5836 |
2.2214 |
|
1.0975 |
3.0948 |
2.1105 |
3.5286 |
2.6656 |
| C6 |
2.1647 |
2.1518 |
2.1518 |
1.4950 |
1.0975 |
| 2.1329 |
1.3535 |
3.5366 |
2.4441 |
| H7 |
2.4641 |
3.5467 |
3.5467 |
2.7722 |
3.0948 |
2.1329 |
|
1.0973 |
3.2361 |
2.1508 |
| C8 |
2.6749 |
3.2473 |
3.2473 |
2.5206 |
2.1105 |
1.3535 |
1.0973 |
| 2.6038 |
1.4264 |
| N9 |
5.2770 |
5.5682 |
5.5682 |
4.9813 |
3.5286 |
3.5366 |
3.2361 |
2.6038 |
|
1.1775 |
| C10 |
4.0997 |
4.4758 |
4.4758 |
3.8417 |
2.6656 |
2.4441 |
2.1508 |
1.4264 |
1.1775 |
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Maximum atom distance is 5.5682Å
between atoms H2 and N9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C4 |
C6 |
C8 |
124.398 |
|
C6 |
C8 |
C10 |
123.072 |
|
C8 |
C10 |
N9 |
178.930 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C4 |
H2 |
108.423 |
|
H1 |
C4 |
H3 |
108.423 |
|
H1 |
C4 |
C6 |
112.041 |
|
H2 |
C4 |
H3 |
106.226 |
|
H2 |
C4 |
C6 |
110.757 |
|
H3 |
C4 |
C6 |
110.757 |
|
C4 |
C6 |
H5 |
117.104 |
|
H5 |
C6 |
C8 |
118.498 |
|
C6 |
C8 |
H7 |
120.624 |
|
H7 |
C8 |
C10 |
116.304 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.