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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 C5H7N ((Z)-2-Pentenenitrile)
1A C1
1910171554
InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3/b4-3- INChIKey=ISBHMJZRKAFTGE-ARJAWSKDSA-N
B3LYP/STO-3G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-1.7753 |
-0.1096 |
-0.0824 |
|
1.7705 |
-0.1679 |
-0.0872 |
| N2 |
-2.5140 |
-1.0533 |
-0.0211 |
|
2.4788 |
-1.1338 |
-0.0143 |
| C3 |
-0.8909 |
1.0486 |
-0.1635 |
|
0.9234 |
1.0168 |
-0.1824 |
| H4 |
-1.3662 |
1.9888 |
-0.4828 |
|
1.4274 |
1.9365 |
-0.5174 |
| C5 |
0.4276 |
1.0047 |
0.1295 |
|
-0.3946 |
1.0198 |
0.1160 |
| H6 |
1.0143 |
1.9328 |
0.0356 |
|
-0.9515 |
1.9647 |
0.0104 |
| C7 |
1.1988 |
-0.2406 |
0.5773 |
|
-1.2036 |
-0.1933 |
0.5851 |
| H8 |
0.5034 |
-1.0927 |
0.6644 |
|
-0.5356 |
-1.0660 |
0.6825 |
| H9 |
1.6296 |
-0.0498 |
1.5788 |
|
-1.6239 |
0.0261 |
1.5852 |
| C10 |
2.3556 |
-0.5950 |
-0.4103 |
|
-2.3751 |
-0.5249 |
-0.3929 |
| H11 |
1.9563 |
-0.8209 |
-1.4107 |
|
-1.9874 |
-0.7783 |
-1.3912 |
| H12 |
3.0635 |
0.2435 |
-0.4969 |
|
-3.0561 |
0.3346 |
-0.4894 |
| H13 |
2.9022 |
-1.4776 |
-0.0447 |
|
-2.9483 |
-1.3839 |
-0.0122 |
Atom - Atom Distances (Å)
| |
C1 |
N2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
C10 |
H11 |
H12 |
H13 |
| C1 |
|
1.2000 |
1.4595 |
2.1751 |
2.4778 |
3.4593 |
3.0492 |
2.5917 |
3.7890 |
4.1722 |
4.0243 |
4.8694 |
4.8736 |
| N2 |
1.2000 |
| 2.6594 |
3.2841 |
3.5932 |
4.6226 |
3.8475 |
3.0946 |
4.5537 |
4.9065 |
4.6871 |
5.7460 |
5.4329 |
| C3 |
1.4595 |
2.6594 |
|
1.1009 |
1.3514 |
2.1098 |
2.5647 |
2.6860 |
3.2550 |
3.6471 |
3.6272 |
4.0493 |
4.5588 |
| H4 |
2.1751 |
3.2841 |
1.1009 |
| 2.1357 |
2.4369 |
3.5600 |
3.7825 |
4.1691 |
4.5313 |
4.4491 |
4.7612 |
5.5161 |
| C5 |
2.4778 |
3.5932 |
1.3514 |
2.1357 |
|
1.1019 |
1.5317 |
2.1659 |
2.1581 |
2.5627 |
2.8358 |
2.8142 |
3.5094 |
| H6 |
3.4593 |
4.6226 |
2.1098 |
2.4369 |
1.1019 |
| 2.2474 |
3.1321 |
2.5866 |
2.8961 |
3.2499 |
2.7086 |
3.8989 |
| C7 |
3.0492 |
3.8475 |
2.5647 |
3.5600 |
1.5317 |
2.2474 |
|
1.1033 |
1.1068 |
1.5617 |
2.2051 |
2.2057 |
2.1951 |
| H8 |
2.5917 |
3.0946 |
2.6860 |
3.7825 |
2.1659 |
3.1321 |
1.1033 |
| 1.7866 |
2.1984 |
2.5477 |
3.1126 |
2.5308 |
| H9 |
3.7890 |
4.5537 |
3.2550 |
4.1691 |
2.1581 |
2.5866 |
1.1068 |
1.7866 |
| 2.1865 |
3.1046 |
2.5398 |
2.5088 |
| C10 |
4.1722 |
4.9065 |
3.6471 |
4.5313 |
2.5627 |
2.8961 |
1.5617 |
2.1984 |
2.1865 |
|
1.1005 |
1.1008 |
1.1007 |
| H11 |
4.0243 |
4.6871 |
3.6272 |
4.4491 |
2.8358 |
3.2499 |
2.2051 |
2.5477 |
3.1046 |
1.1005 |
| 1.7871 |
1.7866 |
| H12 |
4.8694 |
5.7460 |
4.0493 |
4.7612 |
2.8142 |
2.7086 |
2.2057 |
3.1126 |
2.5398 |
1.1008 |
1.7871 |
| 1.7868 |
| H13 |
4.8736 |
5.4329 |
4.5588 |
5.5161 |
3.5094 |
3.8989 |
2.1951 |
2.5308 |
2.5088 |
1.1007 |
1.7866 |
1.7868 |
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Maximum atom distance is 5.7460Å
between atoms N2 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
123.603 |
|
N2 |
C1 |
C3 |
179.270 |
|
C3 |
C5 |
C7 |
125.523 |
|
C5 |
C7 |
C10 |
111.873 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H4 |
115.610 |
|
C3 |
C5 |
H6 |
118.269 |
|
H4 |
C3 |
C5 |
120.787 |
|
C5 |
C7 |
H8 |
109.493 |
|
C5 |
C7 |
H9 |
108.685 |
|
H6 |
C5 |
C7 |
116.207 |
|
C7 |
C10 |
H11 |
110.652 |
|
C7 |
C10 |
H12 |
110.687 |
|
C7 |
C10 |
H13 |
109.863 |
|
H8 |
C7 |
H9 |
107.875 |
|
H8 |
C7 |
C10 |
109.971 |
|
H9 |
C7 |
C10 |
108.848 |
|
H11 |
C10 |
H12 |
108.556 |
|
H11 |
C10 |
H13 |
108.510 |
|
H12 |
C10 |
H13 |
108.510 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.