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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
B3LYP/CEP-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.5064 |
-0.2305 |
-0.3086 |
|
2.5055 |
-0.1736 |
-0.3504 |
| C2 |
1.4282 |
0.3570 |
0.2820 |
|
1.4287 |
0.3138 |
0.3274 |
| C3 |
0.0707 |
-0.3061 |
0.4456 |
|
0.0733 |
-0.3704 |
0.3932 |
| C4 |
-1.0624 |
0.4462 |
-0.3086 |
|
-1.0647 |
0.4851 |
-0.2324 |
| C5 |
-2.4501 |
-0.1992 |
-0.0718 |
|
-2.4500 |
-0.1928 |
-0.0915 |
| H6 |
3.4622 |
0.2983 |
-0.4089 |
|
3.4597 |
0.3671 |
-0.3724 |
| H7 |
2.4590 |
-1.2531 |
-0.7011 |
|
2.4586 |
-1.1243 |
-0.8943 |
| H8 |
1.5225 |
1.3853 |
0.6573 |
|
1.5224 |
1.2729 |
0.8552 |
| H9 |
0.1222 |
-1.3529 |
0.0978 |
|
0.1256 |
-1.3516 |
-0.1107 |
| H10 |
-0.1927 |
-0.3377 |
1.5221 |
|
-0.1852 |
-0.5669 |
1.4533 |
| H11 |
-1.0803 |
1.5027 |
0.0184 |
|
-1.0835 |
1.4792 |
0.2522 |
| H12 |
-0.8316 |
0.4553 |
-1.3895 |
|
-0.8387 |
0.6600 |
-1.3002 |
| H13 |
-3.2438 |
0.3412 |
-0.6171 |
|
-3.2472 |
0.4223 |
-0.5446 |
| H14 |
-2.4615 |
-1.2505 |
-0.4123 |
|
-2.4605 |
-1.1798 |
-0.5887 |
| H15 |
-2.7126 |
-0.1927 |
1.0021 |
|
-2.7077 |
-0.3512 |
0.9719 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3625 |
2.5509 |
3.6324 |
4.9622 |
1.0970 |
1.0964 |
2.1241 |
2.6663 |
3.2631 |
3.9969 |
3.5750 |
5.7868 |
5.0725 |
5.3812 |
| C2 |
1.3625 |
|
1.5197 |
2.5612 |
3.9339 |
2.1489 |
2.1498 |
1.0987 |
2.1595 |
2.1559 |
2.7703 |
2.8125 |
4.7577 |
4.2656 |
4.2387 |
| C3 |
2.5509 |
1.5197 |
|
1.5552 |
2.5756 |
3.5494 |
2.8135 |
2.2391 |
1.1043 |
1.1087 |
2.1861 |
2.1821 |
3.5403 |
2.8354 |
2.8406 |
| C4 |
3.6324 |
2.5612 |
1.5552 |
|
1.5487 |
4.5281 |
3.9297 |
2.9149 |
2.1921 |
2.1731 |
1.1061 |
1.1054 |
2.2056 |
2.2016 |
2.2021 |
| C5 |
4.9622 |
3.9339 |
2.5756 |
1.5487 |
| 5.9428 |
5.0603 |
4.3387 |
2.8243 |
2.7669 |
2.1865 |
2.1873 |
1.1042 |
1.1051 |
1.1056 |
| H6 |
1.0970 |
2.1489 |
3.5494 |
4.5281 |
5.9428 |
| 1.8705 |
2.4659 |
3.7602 |
4.1823 |
4.7189 |
4.4072 |
6.7094 |
6.1228 |
6.3530 |
| H7 |
1.0964 |
2.1498 |
2.8135 |
3.9297 |
5.0603 |
1.8705 |
| 3.1118 |
2.4716 |
3.5794 |
4.5430 |
3.7711 |
5.9221 |
4.9290 |
5.5472 |
| H8 |
2.1241 |
1.0987 |
2.2391 |
2.9149 |
4.3387 |
2.4659 |
3.1118 |
| 3.1260 |
2.5804 |
2.6827 |
3.2552 |
5.0430 |
4.8953 |
4.5327 |
| H9 |
2.6663 |
2.1595 |
1.1043 |
2.1921 |
2.8243 |
3.7602 |
2.4716 |
3.1260 |
| 1.7772 |
3.0995 |
2.5281 |
3.8355 |
2.6355 |
3.1938 |
| H10 |
3.2631 |
2.1559 |
1.1087 |
2.1731 |
2.7669 |
4.1823 |
3.5794 |
2.5804 |
1.7772 |
| 2.5370 |
3.0846 |
3.7877 |
3.1181 |
2.5771 |
| H11 |
3.9969 |
2.7703 |
2.1861 |
1.1061 |
2.1865 |
4.7189 |
4.5430 |
2.6827 |
3.0995 |
2.5370 |
| 1.7723 |
2.5365 |
3.1102 |
2.5508 |
| H12 |
3.5750 |
2.8125 |
2.1821 |
1.1054 |
2.1873 |
4.4072 |
3.7711 |
3.2552 |
2.5281 |
3.0846 |
1.7723 |
| 2.5354 |
2.5537 |
3.1109 |
| H13 |
5.7868 |
4.7577 |
3.5403 |
2.2056 |
1.1042 |
6.7094 |
5.9221 |
5.0430 |
3.8355 |
3.7877 |
2.5365 |
2.5354 |
| 1.7854 |
1.7858 |
| H14 |
5.0725 |
4.2656 |
2.8354 |
2.2016 |
1.1051 |
6.1228 |
4.9290 |
4.8953 |
2.6355 |
3.1181 |
3.1102 |
2.5537 |
1.7854 |
| 1.7840 |
| H15 |
5.3812 |
4.2387 |
2.8406 |
2.2021 |
1.1056 |
6.3530 |
5.5472 |
4.5327 |
3.1938 |
2.5771 |
2.5508 |
3.1109 |
1.7858 |
1.7840 |
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Maximum atom distance is 6.7094Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
124.426 |
|
C2 |
C3 |
C4 |
112.801 |
|
C3 |
C4 |
C5 |
112.156 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
118.929 |
|
C2 |
C1 |
H6 |
121.414 |
|
C2 |
C1 |
H7 |
121.548 |
|
C2 |
C3 |
H9 |
109.760 |
|
C2 |
C3 |
H10 |
109.217 |
|
C3 |
C2 |
H8 |
116.638 |
|
C3 |
C4 |
H11 |
109.301 |
|
C3 |
C4 |
H12 |
109.030 |
|
C4 |
C3 |
H9 |
109.868 |
|
C4 |
C3 |
H10 |
108.153 |
|
C4 |
C5 |
H13 |
111.384 |
|
C4 |
C5 |
H14 |
111.011 |
|
C4 |
C5 |
H15 |
111.025 |
|
C5 |
C4 |
H11 |
109.778 |
|
C5 |
C4 |
H12 |
109.879 |
|
H6 |
C1 |
H7 |
117.038 |
|
H9 |
C3 |
H10 |
106.851 |
|
H11 |
C4 |
H12 |
106.534 |
|
H13 |
C5 |
H14 |
107.819 |
|
H13 |
C5 |
H15 |
107.829 |
|
H14 |
C5 |
H15 |
107.607 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.