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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 C5H10 (2-Pentene, (E)-)
1A' CS
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3/b5-3+ INChIKey=QMMOXUPEWRXHJS-HWKANZROSA-N
MP2=FULL/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.7165 |
-1.2408 |
0.0000 |
|
0.5512 |
1.3225 |
0.0000 |
| C2 |
-0.9754 |
-0.1835 |
0.0000 |
|
0.9437 |
0.3072 |
0.0000 |
| H3 |
-0.2873 |
1.7891 |
0.0000 |
|
0.5147 |
-1.7374 |
0.0000 |
| C4 |
0.0000 |
0.7359 |
0.0000 |
|
0.0945 |
-0.7298 |
0.0000 |
| H5 |
-2.9378 |
-0.2770 |
0.8793 |
|
2.8779 |
0.6520 |
0.8793 |
| H6 |
-2.9378 |
-0.2770 |
-0.8793 |
|
2.8779 |
0.6520 |
-0.8793 |
| H7 |
-2.6040 |
1.2228 |
0.0000 |
|
2.7395 |
-0.8783 |
0.0000 |
| C8 |
-2.4398 |
0.1430 |
0.0000 |
|
2.4379 |
0.1715 |
0.0000 |
| H9 |
1.9226 |
0.9679 |
-0.8717 |
|
-1.7823 |
-1.2068 |
-0.8717 |
| H10 |
1.9226 |
0.9679 |
0.8717 |
|
-1.7823 |
-1.2068 |
0.8717 |
| C11 |
1.4801 |
0.4693 |
0.0000 |
|
-1.4075 |
-0.6555 |
0.0000 |
| H12 |
2.9685 |
-1.1014 |
0.0000 |
|
-3.0853 |
0.7110 |
0.0000 |
| H13 |
1.4976 |
-1.5160 |
0.8840 |
|
-1.6799 |
1.3112 |
0.8840 |
| H14 |
1.4976 |
-1.5160 |
-0.8840 |
|
-1.6799 |
1.3112 |
-0.8840 |
| C15 |
1.8808 |
-1.0012 |
0.0000 |
|
-1.9938 |
0.7514 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
| H1 |
|
1.0885 |
3.0602 |
2.1025 |
2.5761 |
2.5761 |
3.1036 |
2.2101 |
3.5500 |
3.5500 |
2.7838 |
3.6876 |
2.3998 |
2.3998 |
2.6083 |
| C2 |
1.0885 |
| 2.0892 |
1.3404 |
2.1524 |
2.1524 |
2.1518 |
1.5003 |
3.2378 |
3.2378 |
2.5407 |
4.0492 |
2.9449 |
2.9449 |
2.9709 |
| H3 |
3.0602 |
2.0892 |
|
1.0917 |
3.4737 |
3.4737 |
2.3850 |
2.7098 |
2.5135 |
2.5135 |
2.2058 |
4.3537 |
3.8589 |
3.8589 |
3.5337 |
| C4 |
2.1025 |
1.3404 |
1.0917 |
| 3.2295 |
3.2295 |
2.6492 |
2.5108 |
2.1237 |
2.1237 |
1.5039 |
3.4910 |
2.8452 |
2.8452 |
2.5603 |
| H5 |
2.5761 |
2.1524 |
3.4737 |
3.2295 |
| 1.7586 |
1.7703 |
1.0943 |
5.3140 |
5.0172 |
4.5659 |
6.0280 |
4.6052 |
4.9312 |
4.9514 |
| H6 |
2.5761 |
2.1524 |
3.4737 |
3.2295 |
1.7586 |
| 1.7703 |
1.0943 |
5.0172 |
5.3140 |
4.5659 |
6.0280 |
4.9312 |
4.6052 |
4.9514 |
| H7 |
3.1036 |
2.1518 |
2.3850 |
2.6492 |
1.7703 |
1.7703 |
|
1.0923 |
4.6168 |
4.6168 |
4.1530 |
6.0378 |
5.0106 |
5.0106 |
5.0060 |
| C8 |
2.2101 |
1.5003 |
2.7098 |
2.5108 |
1.0943 |
1.0943 |
1.0923 |
| 4.5244 |
4.5244 |
3.9334 |
5.5495 |
4.3631 |
4.3631 |
4.4695 |
| H9 |
3.5500 |
3.2378 |
2.5135 |
2.1237 |
5.3140 |
5.0172 |
4.6168 |
4.5244 |
| 1.7435 |
1.0974 |
2.4770 |
3.0714 |
2.5201 |
2.1539 |
| H10 |
3.5500 |
3.2378 |
2.5135 |
2.1237 |
5.0172 |
5.3140 |
4.6168 |
4.5244 |
1.7435 |
|
1.0974 |
2.4770 |
2.5201 |
3.0714 |
2.1539 |
| C11 |
2.7838 |
2.5407 |
2.2058 |
1.5039 |
4.5659 |
4.5659 |
4.1530 |
3.9334 |
1.0974 |
1.0974 |
| 2.1639 |
2.1734 |
2.1734 |
1.5242 |
| H12 |
3.6876 |
4.0492 |
4.3537 |
3.4910 |
6.0280 |
6.0280 |
6.0378 |
5.5495 |
2.4770 |
2.4770 |
2.1639 |
| 1.7655 |
1.7655 |
1.0922 |
| H13 |
2.3998 |
2.9449 |
3.8589 |
2.8452 |
4.6052 |
4.9312 |
5.0106 |
4.3631 |
3.0714 |
2.5201 |
2.1734 |
1.7655 |
| 1.7681 |
1.0924 |
| H14 |
2.3998 |
2.9449 |
3.8589 |
2.8452 |
4.9312 |
4.6052 |
5.0106 |
4.3631 |
2.5201 |
3.0714 |
2.1734 |
1.7655 |
1.7681 |
|
1.0924 |
| C15 |
2.6083 |
2.9709 |
3.5337 |
2.5603 |
4.9514 |
4.9514 |
5.0060 |
4.4695 |
2.1539 |
2.1539 |
1.5242 |
1.0922 |
1.0924 |
1.0924 |
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Maximum atom distance is 6.0378Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C11 |
126.484 |
|
C4 |
C2 |
C8 |
124.125 |
|
C4 |
C11 |
C15 |
115.453 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
119.549 |
|
H1 |
C2 |
C8 |
116.326 |
|
C2 |
C4 |
H3 |
118.050 |
|
C2 |
C8 |
H5 |
111.143 |
|
C2 |
C8 |
H6 |
111.143 |
|
C2 |
C8 |
H7 |
111.219 |
|
H3 |
C4 |
C11 |
115.467 |
|
C4 |
C11 |
H9 |
108.440 |
|
C4 |
C11 |
H10 |
108.440 |
|
H5 |
C8 |
H6 |
106.932 |
|
H5 |
C8 |
H7 |
108.115 |
|
H6 |
C8 |
H7 |
108.115 |
|
H9 |
C11 |
H10 |
105.190 |
|
H9 |
C11 |
C15 |
109.409 |
|
H10 |
C11 |
C15 |
109.409 |
|
C11 |
C15 |
H12 |
110.505 |
|
C11 |
C15 |
H13 |
111.249 |
|
C11 |
C15 |
H14 |
111.249 |
|
H12 |
C15 |
H13 |
107.826 |
|
H12 |
C15 |
H14 |
107.826 |
|
H13 |
C15 |
H14 |
108.041 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.