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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 CH2CHCH2CH2CH3 (1-pentene)
1A C1
1910171554
InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3 INChIKey=YWAKXRMUMFPDSH-UHFFFAOYSA-N
B1B95/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4785 |
-0.2169 |
-0.2976 |
|
-2.4768 |
-0.2616 |
0.2749 |
| C2 |
1.4087 |
0.3421 |
0.2677 |
|
-1.4104 |
0.3734 |
-0.2109 |
| C3 |
0.0721 |
-0.3121 |
0.4243 |
|
-0.0735 |
-0.2496 |
-0.4636 |
| C4 |
-1.0542 |
0.4485 |
-0.2810 |
|
1.0548 |
0.4068 |
0.3367 |
| C5 |
-2.4184 |
-0.1972 |
-0.0763 |
|
2.4190 |
-0.2010 |
0.0375 |
| H6 |
3.4199 |
0.3149 |
-0.3860 |
|
-3.4185 |
0.2505 |
0.4412 |
| H7 |
2.4475 |
-1.2302 |
-0.6891 |
|
-2.4426 |
-1.3198 |
0.5201 |
| H8 |
1.4870 |
1.3621 |
0.6447 |
|
-1.4919 |
1.4361 |
-0.4406 |
| H9 |
0.1177 |
-1.3396 |
0.0456 |
|
-0.1160 |
-1.3202 |
-0.2328 |
| H10 |
-0.1725 |
-0.3831 |
1.4931 |
|
0.1662 |
-0.1693 |
-1.5328 |
| H11 |
-1.0762 |
1.4814 |
0.0864 |
|
1.0736 |
1.4810 |
0.1179 |
| H12 |
-0.8263 |
0.5099 |
-1.3508 |
|
0.8317 |
0.3169 |
1.4054 |
| H13 |
-3.2058 |
0.3605 |
-0.5898 |
|
3.2080 |
0.2807 |
0.6207 |
| H14 |
-2.4320 |
-1.2214 |
-0.4612 |
|
2.4358 |
-1.2691 |
0.2746 |
| H15 |
-2.6797 |
-0.2406 |
0.9855 |
|
2.6755 |
-0.0944 |
-1.0211 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3328 |
2.5142 |
3.5948 |
4.9019 |
1.0848 |
1.0868 |
2.0890 |
2.6366 |
3.2034 |
3.9581 |
3.5439 |
5.7210 |
5.0149 |
5.3154 |
| C2 |
1.3328 |
|
1.4964 |
2.5255 |
3.8802 |
2.1149 |
2.1134 |
1.0903 |
2.1317 |
2.1279 |
2.7396 |
2.7646 |
4.6936 |
4.2104 |
4.1916 |
| C3 |
2.5142 |
1.4964 |
|
1.5312 |
2.5428 |
3.5011 |
2.7794 |
2.2031 |
1.0960 |
1.0987 |
2.1562 |
2.1526 |
3.4965 |
2.8074 |
2.8093 |
| C4 |
3.5948 |
2.5255 |
1.5312 |
|
1.5231 |
4.4773 |
3.9047 |
2.8547 |
2.1628 |
2.1486 |
1.0965 |
1.0954 |
2.1755 |
2.1725 |
2.1729 |
| C5 |
4.9019 |
3.8802 |
2.5428 |
1.5231 |
| 5.8688 |
5.0119 |
4.2665 |
2.7842 |
2.7462 |
2.1553 |
2.1584 |
1.0931 |
1.0942 |
1.0944 |
| H6 |
1.0848 |
2.1149 |
3.5011 |
4.4773 |
5.8688 |
| 1.8506 |
2.4280 |
3.7186 |
4.1138 |
4.6689 |
4.3588 |
6.6290 |
6.0507 |
6.2765 |
| H7 |
1.0868 |
2.1134 |
2.7794 |
3.9047 |
5.0119 |
1.8506 |
| 3.0695 |
2.4454 |
3.5134 |
4.5133 |
3.7661 |
5.8737 |
4.8849 |
5.4838 |
| H8 |
2.0890 |
1.0903 |
2.2031 |
2.8547 |
4.2665 |
2.4280 |
3.0695 |
| 3.0876 |
2.5533 |
2.6260 |
3.1717 |
4.9548 |
4.8225 |
4.4773 |
| H9 |
2.6366 |
2.1317 |
1.0960 |
2.1628 |
2.7842 |
3.7186 |
2.4454 |
3.0876 |
| 1.7591 |
3.0635 |
2.5024 |
3.7868 |
2.6023 |
3.1490 |
| H10 |
3.2034 |
2.1279 |
1.0987 |
2.1486 |
2.7462 |
4.1138 |
3.5134 |
2.5533 |
1.7591 |
| 2.5043 |
3.0516 |
3.7540 |
3.1028 |
2.5620 |
| H11 |
3.9581 |
2.7396 |
2.1562 |
1.0965 |
2.1553 |
4.6689 |
4.5133 |
2.6260 |
3.0635 |
2.5043 |
| 1.7526 |
2.4998 |
3.0730 |
2.5189 |
| H12 |
3.5439 |
2.7646 |
2.1526 |
1.0954 |
2.1584 |
4.3588 |
3.7661 |
3.1717 |
2.5024 |
3.0516 |
1.7526 |
| 2.5027 |
2.5233 |
3.0751 |
| H13 |
5.7210 |
4.6936 |
3.4965 |
2.1755 |
1.0931 |
6.6290 |
5.8737 |
4.9548 |
3.7868 |
3.7540 |
2.4998 |
2.5027 |
| 1.7657 |
1.7663 |
| H14 |
5.0149 |
4.2104 |
2.8074 |
2.1725 |
1.0942 |
6.0507 |
4.8849 |
4.8225 |
2.6023 |
3.1028 |
3.0730 |
2.5233 |
1.7657 |
| 1.7653 |
| H15 |
5.3154 |
4.1916 |
2.8093 |
2.1729 |
1.0944 |
6.2765 |
5.4838 |
4.4773 |
3.1490 |
2.5620 |
2.5189 |
3.0751 |
1.7663 |
1.7653 |
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Maximum atom distance is 6.6290Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.312 |
|
C2 |
C3 |
C4 |
113.056 |
|
C3 |
C4 |
C5 |
112.722 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.775 |
|
C2 |
C1 |
H6 |
121.707 |
|
C2 |
C1 |
H7 |
121.396 |
|
C2 |
C3 |
H9 |
109.663 |
|
C2 |
C3 |
H10 |
109.199 |
|
C3 |
C2 |
H8 |
115.910 |
|
C3 |
C4 |
H11 |
109.170 |
|
C3 |
C4 |
H12 |
108.945 |
|
C4 |
C3 |
H9 |
109.710 |
|
C4 |
C3 |
H10 |
108.449 |
|
C4 |
C5 |
H13 |
111.458 |
|
C4 |
C5 |
H14 |
111.146 |
|
C4 |
C5 |
H15 |
111.166 |
|
C5 |
C4 |
H11 |
109.654 |
|
C5 |
C4 |
H12 |
109.955 |
|
H6 |
C1 |
H7 |
116.896 |
|
H9 |
C3 |
H10 |
106.547 |
|
H11 |
C4 |
H12 |
106.179 |
|
H13 |
C5 |
H14 |
107.660 |
|
H13 |
C5 |
H15 |
107.698 |
|
H14 |
C5 |
H15 |
107.525 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.