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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
B3LYP/cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-0.7388 |
-1.2245 |
0.0000 |
|
-0.5590 |
-1.3164 |
0.0000 |
| C2 |
-0.9825 |
-0.1668 |
0.0000 |
|
-0.9492 |
-0.3035 |
0.0000 |
| H3 |
-0.2671 |
1.7824 |
0.0000 |
|
-0.5155 |
1.7270 |
0.0000 |
| C4 |
0.0000 |
0.7277 |
0.0000 |
|
-0.1025 |
0.7204 |
0.0000 |
| H5 |
-2.9455 |
-0.2542 |
0.8762 |
|
-2.8803 |
-0.6665 |
0.8762 |
| H6 |
-2.9455 |
-0.2542 |
-0.8762 |
|
-2.8803 |
-0.6665 |
-0.8762 |
| H7 |
-2.6090 |
1.2433 |
0.0000 |
|
-2.7580 |
0.8635 |
0.0000 |
| C8 |
-2.4437 |
0.1655 |
0.0000 |
|
-2.4427 |
-0.1803 |
0.0000 |
| H9 |
1.9214 |
0.9545 |
-0.8677 |
|
1.7678 |
1.2155 |
-0.8677 |
| H10 |
1.9214 |
0.9545 |
0.8677 |
|
1.7678 |
1.2155 |
0.8677 |
| C11 |
1.4778 |
0.4528 |
0.0000 |
|
1.3994 |
0.6564 |
0.0000 |
| H12 |
2.9777 |
-1.1077 |
0.0000 |
|
3.1041 |
-0.6774 |
0.0000 |
| H13 |
1.5140 |
-1.5368 |
0.8814 |
|
1.7154 |
-1.3083 |
0.8814 |
| H14 |
1.5140 |
-1.5368 |
-0.8814 |
|
1.7154 |
-1.3083 |
-0.8814 |
| C15 |
1.8912 |
-1.0160 |
0.0000 |
|
2.0154 |
-0.7395 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
C2 |
H3 |
C4 |
H5 |
H6 |
H7 |
C8 |
H9 |
H10 |
C11 |
H12 |
H13 |
H14 |
C15 |
| H1 |
|
1.0854 |
3.0437 |
2.0873 |
2.5649 |
2.5649 |
3.0963 |
2.1997 |
3.5465 |
3.5465 |
2.7798 |
3.7184 |
2.4392 |
2.4392 |
2.6383 |
| C2 |
1.0854 |
| 2.0763 |
1.3286 |
2.1515 |
2.1515 |
2.1526 |
1.4985 |
3.2315 |
3.2315 |
2.5371 |
4.0704 |
2.9810 |
2.9810 |
2.9965 |
| H3 |
3.0437 |
2.0763 |
|
1.0880 |
3.4769 |
3.4769 |
2.4031 |
2.7114 |
2.4956 |
2.4956 |
2.1938 |
4.3453 |
3.8687 |
3.8687 |
3.5340 |
| C4 |
2.0873 |
1.3286 |
1.0880 |
| 3.2261 |
3.2261 |
2.6594 |
2.5075 |
2.1204 |
2.1204 |
1.5032 |
3.4980 |
2.8631 |
2.8631 |
2.5723 |
| H5 |
2.5649 |
2.1515 |
3.4769 |
3.2261 |
| 1.7525 |
1.7674 |
1.0935 |
5.3093 |
5.0147 |
4.5644 |
6.0482 |
4.6403 |
4.9620 |
4.9741 |
| H6 |
2.5649 |
2.1515 |
3.4769 |
3.2261 |
1.7525 |
| 1.7674 |
1.0935 |
5.0147 |
5.3093 |
4.5644 |
6.0482 |
4.9620 |
4.6403 |
4.9741 |
| H7 |
3.0963 |
2.1526 |
2.4031 |
2.6594 |
1.7674 |
1.7674 |
|
1.0904 |
4.6217 |
4.6217 |
4.1625 |
6.0612 |
5.0503 |
5.0503 |
5.0354 |
| C8 |
2.1997 |
1.4985 |
2.7114 |
2.5075 |
1.0935 |
1.0935 |
1.0904 |
| 4.5199 |
4.5199 |
3.9320 |
5.5689 |
4.3976 |
4.3976 |
4.4930 |
| H9 |
3.5465 |
3.2315 |
2.4956 |
2.1204 |
5.3093 |
5.0147 |
4.6217 |
4.5199 |
| 1.7354 |
1.0960 |
2.4742 |
3.0711 |
2.5244 |
2.1532 |
| H10 |
3.5465 |
3.2315 |
2.4956 |
2.1204 |
5.0147 |
5.3093 |
4.6217 |
4.5199 |
1.7354 |
|
1.0960 |
2.4742 |
2.5244 |
3.0711 |
2.1532 |
| C11 |
2.7798 |
2.5371 |
2.1938 |
1.5032 |
4.5644 |
4.5644 |
4.1625 |
3.9320 |
1.0960 |
1.0960 |
| 2.1645 |
2.1765 |
2.1765 |
1.5259 |
| H12 |
3.7184 |
4.0704 |
4.3453 |
3.4980 |
6.0482 |
6.0482 |
6.0612 |
5.5689 |
2.4742 |
2.4742 |
2.1645 |
| 1.7617 |
1.7617 |
1.0904 |
| H13 |
2.4392 |
2.9810 |
3.8687 |
2.8631 |
4.6403 |
4.9620 |
5.0503 |
4.3976 |
3.0711 |
2.5244 |
2.1765 |
1.7617 |
| 1.7629 |
1.0911 |
| H14 |
2.4392 |
2.9810 |
3.8687 |
2.8631 |
4.9620 |
4.6403 |
5.0503 |
4.3976 |
2.5244 |
3.0711 |
2.1765 |
1.7617 |
1.7629 |
|
1.0911 |
| C15 |
2.6383 |
2.9965 |
3.5340 |
2.5723 |
4.9741 |
4.9741 |
5.0354 |
4.4930 |
2.1532 |
2.1532 |
1.5259 |
1.0904 |
1.0911 |
1.0911 |
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Maximum atom distance is 6.0612Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C4 |
C11 |
127.148 |
|
C4 |
C2 |
C8 |
124.873 |
|
C4 |
C11 |
C15 |
116.254 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
H1 |
C2 |
C4 |
119.345 |
|
H1 |
C2 |
C8 |
115.782 |
|
C2 |
C4 |
H3 |
118.102 |
|
C2 |
C8 |
H5 |
111.244 |
|
C2 |
C8 |
H6 |
111.244 |
|
C2 |
C8 |
H7 |
111.529 |
|
H3 |
C4 |
C11 |
114.750 |
|
C4 |
C11 |
H9 |
108.311 |
|
C4 |
C11 |
H10 |
108.311 |
|
H5 |
C8 |
H6 |
106.512 |
|
H5 |
C8 |
H7 |
108.051 |
|
H6 |
C8 |
H7 |
108.051 |
|
H9 |
C11 |
H10 |
104.685 |
|
H9 |
C11 |
C15 |
109.326 |
|
H10 |
C11 |
C15 |
109.326 |
|
C11 |
C15 |
H12 |
110.546 |
|
C11 |
C15 |
H13 |
111.463 |
|
C11 |
C15 |
H14 |
111.463 |
|
H12 |
C15 |
H13 |
107.714 |
|
H12 |
C15 |
H14 |
107.714 |
|
H13 |
C15 |
H14 |
107.772 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.