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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 CH2CHCH2CH3 (1-Butene)
1A C1
1910171554
InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 INChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N
MP3=FULL/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7199 |
-0.2426 |
-0.2970 |
|
-1.7217 |
-0.1417 |
0.3479 |
| C2 |
0.5399 |
0.5183 |
0.3129 |
|
-0.5372 |
0.4055 |
-0.4527 |
| C3 |
-0.7165 |
-0.3050 |
0.3394 |
|
0.7166 |
-0.3923 |
-0.2327 |
| C4 |
-1.8542 |
0.0235 |
-0.2791 |
|
1.8533 |
0.0999 |
0.2677 |
| H5 |
-0.6676 |
-1.2348 |
0.8963 |
|
0.6665 |
-1.4440 |
-0.4942 |
| H6 |
1.5033 |
-0.5239 |
-1.3260 |
|
-1.5093 |
-0.1109 |
1.4151 |
| H7 |
2.6220 |
0.3664 |
-0.2918 |
|
-2.6218 |
0.4413 |
0.1615 |
| H8 |
1.9258 |
-1.1537 |
0.2634 |
|
-1.9287 |
-1.1762 |
0.0770 |
| H9 |
0.7959 |
0.8167 |
1.3319 |
|
-0.7889 |
0.3941 |
-1.5155 |
| H10 |
0.3573 |
1.4345 |
-0.2496 |
|
-0.3534 |
1.4456 |
-0.1814 |
| H11 |
-1.9437 |
0.9398 |
-0.8462 |
|
1.9440 |
1.1416 |
0.5430 |
| H12 |
-2.7273 |
-0.6098 |
-0.2345 |
|
2.7245 |
-0.5207 |
0.4133 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5309 |
2.5190 |
3.5841 |
2.8476 |
1.0885 |
1.0885 |
1.0893 |
2.1516 |
2.1614 |
3.8887 |
4.4628 |
| C2 |
1.5309 |
|
1.5023 |
2.5153 |
2.2071 |
2.1680 |
2.1735 |
2.1723 |
1.0922 |
1.0905 |
2.7730 |
3.4995 |
| C3 |
2.5190 |
1.5023 |
|
1.3359 |
1.0849 |
2.7837 |
3.4634 |
2.7764 |
2.1285 |
2.1273 |
2.1121 |
2.1131 |
| C4 |
3.5841 |
2.5153 |
1.3359 |
| 2.0911 |
3.5592 |
4.4894 |
3.9961 |
3.2012 |
2.6234 |
1.0813 |
1.0795 |
| H5 |
2.8476 |
2.2071 |
1.0849 |
2.0911 |
| 3.1869 |
3.8467 |
2.6708 |
2.5573 |
3.0803 |
3.0648 |
2.4313 |
| H6 |
1.0885 |
2.1680 |
2.7837 |
3.5592 |
3.1869 |
| 1.7647 |
1.7610 |
3.0597 |
2.5114 |
3.7755 |
4.3699 |
| H7 |
1.0885 |
2.1735 |
3.4634 |
4.4894 |
3.8467 |
1.7647 |
| 1.7617 |
2.4847 |
2.5043 |
4.6349 |
5.4380 |
| H8 |
1.0893 |
2.1723 |
2.7764 |
3.9961 |
2.6708 |
1.7610 |
1.7617 |
| 2.5102 |
3.0695 |
4.5373 |
4.7112 |
| H9 |
2.1516 |
1.0922 |
2.1285 |
3.2012 |
2.5573 |
3.0597 |
2.4847 |
2.5102 |
| 1.7536 |
3.5021 |
4.1111 |
| H10 |
2.1614 |
1.0905 |
2.1273 |
2.6234 |
3.0803 |
2.5114 |
2.5043 |
3.0695 |
1.7536 |
| 2.4280 |
3.7005 |
| H11 |
3.8887 |
2.7730 |
2.1121 |
1.0813 |
3.0648 |
3.7755 |
4.6349 |
4.5373 |
3.5021 |
2.4280 |
| 1.8410 |
| H12 |
4.4628 |
3.4995 |
2.1131 |
1.0795 |
2.4313 |
4.3699 |
5.4380 |
4.7112 |
4.1111 |
3.7005 |
1.8410 |
|
Maximum atom distance is 5.4380Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.293 |
|
C2 |
C3 |
C4 |
124.705 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.076 |
|
C1 |
C2 |
H10 |
109.948 |
|
C2 |
C1 |
H6 |
110.588 |
|
C2 |
C1 |
H7 |
111.029 |
|
C2 |
C1 |
H8 |
110.883 |
|
C2 |
C3 |
H5 |
116.165 |
|
C3 |
C2 |
H9 |
109.227 |
|
C3 |
C2 |
H10 |
109.235 |
|
C3 |
C4 |
H11 |
121.442 |
|
C3 |
C4 |
H12 |
121.694 |
|
C4 |
C3 |
H5 |
119.125 |
|
H6 |
C1 |
H7 |
108.308 |
|
H6 |
C1 |
H8 |
107.926 |
|
H7 |
C1 |
H8 |
107.991 |
|
H9 |
C2 |
H10 |
106.913 |
|
H11 |
C4 |
H12 |
116.864 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.