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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 ((Z)-2-Butenenitrile)
1A' CS
1910171554
InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3/b3-2- INChIKey=NKKMVIVFRUYPLQ-IHWYPQMZSA-N
PBEPBE/6-311G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.2214 |
0.2572 |
0.0000 |
|
1.2413 |
-0.1310 |
0.0000 |
| N2 |
-2.2319 |
-0.3321 |
0.0000 |
|
2.1863 |
0.5584 |
0.0000 |
| C3 |
0.0000 |
0.9887 |
0.0000 |
|
0.1010 |
-0.9835 |
0.0000 |
| H4 |
-0.0939 |
2.0779 |
0.0000 |
|
0.3057 |
-2.0575 |
0.0000 |
| C5 |
1.2176 |
0.4042 |
0.0000 |
|
-1.1699 |
-0.5265 |
0.0000 |
| H6 |
2.0883 |
1.0687 |
0.0000 |
|
-1.9682 |
-1.2765 |
0.0000 |
| C7 |
1.4866 |
-1.0631 |
0.0000 |
|
-1.5875 |
0.9056 |
0.0000 |
| H8 |
0.5605 |
-1.6542 |
0.0000 |
|
-0.7266 |
1.5882 |
0.0000 |
| H9 |
2.0858 |
-1.3451 |
0.8824 |
|
-2.2123 |
1.1250 |
0.8824 |
| H10 |
2.0858 |
-1.3451 |
-0.8824 |
|
-2.2123 |
1.1250 |
-0.8824 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
| C1 |
|
1.1697 |
1.4237 |
2.1416 |
2.4434 |
3.4078 |
3.0128 |
2.6131 |
3.7794 |
3.7794 |
| N2 |
1.1697 |
| 2.5934 |
3.2217 |
3.5271 |
4.5416 |
3.7897 |
3.0895 |
4.5218 |
4.5218 |
| C3 |
1.4237 |
2.5934 |
|
1.0932 |
1.3506 |
2.0898 |
2.5338 |
2.7017 |
3.2521 |
3.2521 |
| H4 |
2.1416 |
3.2217 |
1.0932 |
| 2.1263 |
2.4043 |
3.5162 |
3.7890 |
4.1529 |
4.1529 |
| C5 |
2.4434 |
3.5271 |
1.3506 |
2.1263 |
|
1.0953 |
1.4918 |
2.1607 |
2.1431 |
2.1431 |
| H6 |
3.4078 |
4.5416 |
2.0898 |
2.4043 |
1.0953 |
| 2.2151 |
3.1222 |
2.5700 |
2.5700 |
| C7 |
3.0128 |
3.7897 |
2.5338 |
3.5162 |
1.4918 |
2.2151 |
|
1.0987 |
1.1032 |
1.1032 |
| H8 |
2.6131 |
3.0895 |
2.7017 |
3.7890 |
2.1607 |
3.1222 |
1.0987 |
| 1.7890 |
1.7890 |
| H9 |
3.7794 |
4.5218 |
3.2521 |
4.1529 |
2.1431 |
2.5700 |
1.1032 |
1.7890 |
| 1.7648 |
| H10 |
3.7794 |
4.5218 |
3.2521 |
4.1529 |
2.1431 |
2.5700 |
1.1032 |
1.7890 |
1.7648 |
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Maximum atom distance is 4.5416Å
between atoms N2 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.439 |
|
N2 |
C1 |
C3 |
179.331 |
|
C3 |
C5 |
C7 |
126.035 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.992 |
|
C3 |
C5 |
H6 |
117.011 |
|
H4 |
C3 |
C5 |
120.569 |
|
C5 |
C7 |
H8 |
112.155 |
|
C5 |
C7 |
H9 |
110.451 |
|
C5 |
C7 |
H10 |
110.451 |
|
H6 |
C5 |
C7 |
116.954 |
|
H8 |
C7 |
H9 |
108.677 |
|
H8 |
C7 |
H10 |
108.677 |
|
H9 |
C7 |
H10 |
106.230 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.