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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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Geometry for C5H6 (3-Penten-1-yne, (Z)-)
1A' CS
1910171554
InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3/b5-4- INChIKey=XAJOPMVSQIBJCW-PLNGDYQASA-N
B3LYP/CEP-121G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
3.2923 |
-0.7376 |
0.0000 |
|
-3.2070 |
1.0482 |
0.0000 |
| C2 |
2.3472 |
-0.2456 |
0.0000 |
|
-2.3131 |
0.4684 |
0.0000 |
| C3 |
1.2579 |
0.3176 |
0.0000 |
|
-1.2824 |
-0.1962 |
0.0000 |
| H4 |
0.0629 |
2.1113 |
0.0000 |
|
-0.2639 |
-2.0956 |
0.0000 |
| C5 |
0.0000 |
1.0227 |
0.0000 |
|
-0.0975 |
-1.0181 |
0.0000 |
| H6 |
-2.1003 |
1.0902 |
0.0000 |
|
1.9868 |
-1.2855 |
0.0000 |
| C7 |
-1.2296 |
0.4315 |
0.0000 |
|
1.1829 |
-0.5468 |
0.0000 |
| H8 |
-0.5707 |
-1.6360 |
0.0000 |
|
0.7241 |
1.5741 |
0.0000 |
| H9 |
-2.0907 |
-1.3476 |
0.8834 |
|
2.2097 |
1.1421 |
0.8834 |
| H10 |
-2.0907 |
-1.3476 |
-0.8834 |
|
2.2097 |
1.1421 |
-0.8834 |
| C11 |
-1.5012 |
-1.0593 |
0.0000 |
|
1.5954 |
0.9114 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
C3 |
H4 |
C5 |
H6 |
C7 |
H8 |
H9 |
H10 |
C11 |
| H1 |
|
1.0654 |
2.2918 |
4.3064 |
3.7334 |
5.6939 |
4.6706 |
3.9661 |
5.4890 |
5.4890 |
4.8043 |
| C2 |
1.0654 |
|
1.2263 |
3.2823 |
2.6680 |
4.6438 |
3.6404 |
3.2322 |
4.6572 |
4.6572 |
3.9335 |
| C3 |
2.2918 |
1.2263 |
| 2.1553 |
1.4421 |
3.4459 |
2.4901 |
2.6758 |
3.8427 |
3.8427 |
3.0836 |
| H4 |
4.3064 |
3.2823 |
2.1553 |
|
1.0904 |
2.3921 |
2.1195 |
3.8005 |
4.1692 |
4.1692 |
3.5354 |
| C5 |
3.7334 |
2.6680 |
1.4421 |
1.0904 |
| 2.1014 |
1.3644 |
2.7193 |
3.2817 |
3.2817 |
2.5668 |
| H6 |
5.6939 |
4.6438 |
3.4459 |
2.3921 |
2.1014 |
|
1.0917 |
3.1260 |
2.5929 |
2.5929 |
2.2314 |
| C7 |
4.6706 |
3.6404 |
2.4901 |
2.1195 |
1.3644 |
1.0917 |
| 2.1700 |
2.1650 |
2.1650 |
1.5154 |
| H8 |
3.9661 |
3.2322 |
2.6758 |
3.8005 |
2.7193 |
3.1260 |
2.1700 |
| 1.7815 |
1.7815 |
1.0947 |
| H9 |
5.4890 |
4.6572 |
3.8427 |
4.1692 |
3.2817 |
2.5929 |
2.1650 |
1.7815 |
| 1.7667 |
1.1004 |
| H10 |
5.4890 |
4.6572 |
3.8427 |
4.1692 |
3.2817 |
2.5929 |
2.1650 |
1.7815 |
1.7667 |
|
1.1004 |
| C11 |
4.8043 |
3.9335 |
3.0836 |
3.5354 |
2.5668 |
2.2314 |
1.5154 |
1.0947 |
1.1004 |
1.1004 |
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Maximum atom distance is 5.6939Å
between atoms H1 and H6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C3 |
C5 |
178.064 |
|
C3 |
C5 |
C7 |
125.048 |
|
C5 |
C7 |
C11 |
126.002 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C3 |
179.839 |
|
C3 |
C5 |
H4 |
115.968 |
|
H4 |
C5 |
C7 |
118.984 |
|
C5 |
C7 |
H6 |
117.215 |
|
H6 |
C7 |
C11 |
116.783 |
|
C7 |
C11 |
H8 |
111.463 |
|
C7 |
C11 |
H9 |
110.715 |
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C7 |
C11 |
H10 |
110.715 |
|
H8 |
C11 |
H9 |
108.503 |
|
H8 |
C11 |
H10 |
108.503 |
|
H9 |
C11 |
H10 |
106.788 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.