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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
TPSSh/6-31G(2df,p)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
2.4825 |
-0.2156 |
-0.3051 |
|
-2.4808 |
-0.2619 |
0.2818 |
| C2 |
1.4176 |
0.3406 |
0.2726 |
|
-1.4193 |
0.3730 |
-0.2153 |
| C3 |
0.0731 |
-0.3151 |
0.4350 |
|
-0.0747 |
-0.2501 |
-0.4751 |
| C4 |
-1.0548 |
0.4508 |
-0.2820 |
|
1.0555 |
0.4082 |
0.3388 |
| C5 |
-2.4297 |
-0.1971 |
-0.0810 |
|
2.4303 |
-0.2017 |
0.0419 |
| H6 |
3.4262 |
0.3133 |
-0.4003 |
|
-3.4248 |
0.2462 |
0.4554 |
| H7 |
2.4541 |
-1.2267 |
-0.7046 |
|
-2.4492 |
-1.3195 |
0.5332 |
| H8 |
1.4921 |
1.3588 |
0.6568 |
|
-1.4969 |
1.4354 |
-0.4504 |
| H9 |
0.1185 |
-1.3447 |
0.0596 |
|
-0.1169 |
-1.3228 |
-0.2498 |
| H10 |
-0.1733 |
-0.3785 |
1.5050 |
|
0.1671 |
-0.1601 |
-1.5443 |
| H11 |
-1.0789 |
1.4854 |
0.0837 |
|
1.0764 |
1.4844 |
0.1239 |
| H12 |
-0.8223 |
0.5071 |
-1.3522 |
|
0.8276 |
0.3112 |
1.4071 |
| H13 |
-3.2126 |
0.3642 |
-0.6014 |
|
3.2147 |
0.2814 |
0.6335 |
| H14 |
-2.4416 |
-1.2233 |
-0.4651 |
|
2.4453 |
-1.2721 |
0.2760 |
| H15 |
-2.6952 |
-0.2371 |
0.9815 |
|
2.6911 |
-0.0896 |
-1.0167 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
| C1 |
|
1.3331 |
2.5225 |
3.5997 |
4.9173 |
1.0859 |
1.0875 |
2.0941 |
2.6451 |
3.2181 |
3.9659 |
3.5412 |
5.7322 |
5.0287 |
5.3353 |
| C2 |
1.3331 |
|
1.5046 |
2.5363 |
3.9007 |
2.1185 |
2.1180 |
1.0908 |
2.1385 |
2.1370 |
2.7530 |
2.7721 |
4.7120 |
4.2289 |
4.2133 |
| C3 |
2.5225 |
1.5046 |
|
1.5405 |
2.5582 |
3.5122 |
2.7927 |
2.2056 |
1.0969 |
1.0998 |
2.1662 |
2.1615 |
3.5116 |
2.8212 |
2.8229 |
| C4 |
3.5997 |
2.5363 |
1.5405 |
|
1.5331 |
4.4847 |
3.9122 |
2.8623 |
2.1720 |
2.1583 |
1.0976 |
1.0966 |
2.1830 |
2.1816 |
2.1819 |
| C5 |
4.9173 |
3.9007 |
2.5582 |
1.5331 |
| 5.8867 |
5.0299 |
4.2832 |
2.7982 |
2.7640 |
2.1640 |
2.1669 |
1.0949 |
1.0958 |
1.0960 |
| H6 |
1.0859 |
2.1185 |
3.5122 |
4.4847 |
5.8867 |
| 1.8464 |
2.4395 |
3.7285 |
4.1310 |
4.6802 |
4.3581 |
6.6420 |
6.0660 |
6.2996 |
| H7 |
1.0875 |
2.1180 |
2.7927 |
3.9122 |
5.0299 |
1.8464 |
| 3.0763 |
2.4603 |
3.5363 |
4.5232 |
3.7630 |
5.8867 |
4.9016 |
5.5080 |
| H8 |
2.0941 |
1.0908 |
2.2056 |
2.8623 |
4.2832 |
2.4395 |
3.0763 |
| 3.0907 |
2.5517 |
2.6371 |
3.1808 |
4.9705 |
4.8374 |
4.4929 |
| H9 |
2.6451 |
2.1385 |
1.0969 |
2.1720 |
2.7982 |
3.7285 |
2.4603 |
3.0907 |
| 1.7630 |
3.0731 |
2.5114 |
3.8017 |
2.6161 |
3.1613 |
| H10 |
3.2181 |
2.1370 |
1.0998 |
2.1583 |
2.7640 |
4.1310 |
3.5363 |
2.5517 |
1.7630 |
| 2.5128 |
3.0609 |
3.7717 |
3.1210 |
2.5796 |
| H11 |
3.9659 |
2.7530 |
2.1662 |
1.0976 |
2.1640 |
4.6802 |
4.5232 |
2.6371 |
3.0731 |
2.5128 |
| 1.7564 |
2.5058 |
3.0815 |
2.5270 |
| H12 |
3.5412 |
2.7721 |
2.1615 |
1.0966 |
2.1669 |
4.3581 |
3.7630 |
3.1808 |
2.5114 |
3.0609 |
1.7564 |
| 2.5095 |
2.5305 |
3.0835 |
| H13 |
5.7322 |
4.7120 |
3.5116 |
2.1830 |
1.0949 |
6.6420 |
5.8867 |
4.9705 |
3.8017 |
3.7717 |
2.5058 |
2.5095 |
| 1.7701 |
1.7705 |
| H14 |
5.0287 |
4.2289 |
2.8212 |
2.1816 |
1.0958 |
6.0660 |
4.9016 |
4.8374 |
2.6161 |
3.1210 |
3.0815 |
2.5305 |
1.7701 |
| 1.7691 |
| H15 |
5.3353 |
4.2133 |
2.8229 |
2.1819 |
1.0960 |
6.2996 |
5.5080 |
4.4929 |
3.1613 |
2.5796 |
2.5270 |
3.0835 |
1.7705 |
1.7691 |
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Maximum atom distance is 6.6420Å
between atoms H6 and H13.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
125.365 |
|
C2 |
C3 |
C4 |
112.791 |
|
C3 |
C4 |
C5 |
112.674 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
119.177 |
|
C2 |
C1 |
H6 |
121.935 |
|
C2 |
C1 |
H7 |
121.750 |
|
C2 |
C3 |
H9 |
109.581 |
|
C2 |
C3 |
H10 |
109.292 |
|
C3 |
C2 |
H8 |
115.452 |
|
C3 |
C4 |
H11 |
109.243 |
|
C3 |
C4 |
H12 |
108.934 |
|
C4 |
C3 |
H9 |
109.733 |
|
C4 |
C3 |
H10 |
108.509 |
|
C4 |
C5 |
H13 |
111.240 |
|
C4 |
C5 |
H14 |
111.075 |
|
C4 |
C5 |
H15 |
111.090 |
|
C5 |
C4 |
H11 |
109.575 |
|
C5 |
C4 |
H12 |
109.866 |
|
H6 |
C1 |
H7 |
116.315 |
|
H9 |
C3 |
H10 |
106.747 |
|
H11 |
C4 |
H12 |
106.347 |
|
H13 |
C5 |
H14 |
107.801 |
|
H13 |
C5 |
H15 |
107.832 |
|
H14 |
C5 |
H15 |
107.640 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.