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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
MP2/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7165 |
-0.2496 |
-0.3051 |
|
1.7172 |
-0.3346 |
-0.2025 |
| C2 |
0.5453 |
0.5237 |
0.3175 |
|
0.5450 |
0.5973 |
0.1367 |
| C3 |
-0.7164 |
-0.2967 |
0.3556 |
|
-0.7183 |
-0.1678 |
0.4284 |
| C4 |
-1.8572 |
0.0206 |
-0.2886 |
|
-1.8560 |
-0.0713 |
-0.2881 |
| H5 |
-0.6781 |
-1.2271 |
0.9409 |
|
-0.6840 |
-0.8637 |
1.2795 |
| H6 |
1.4866 |
-0.5302 |
-1.3465 |
|
1.4908 |
-0.9318 |
-1.1014 |
| H7 |
2.6398 |
0.3532 |
-0.3048 |
|
2.6416 |
0.2365 |
-0.3900 |
| H8 |
1.9178 |
-1.1774 |
0.2575 |
|
1.9146 |
-1.0353 |
0.6270 |
| H9 |
0.8178 |
0.8254 |
1.3465 |
|
0.8141 |
1.2105 |
1.0174 |
| H10 |
0.3604 |
1.4533 |
-0.2500 |
|
0.3640 |
1.2980 |
-0.6978 |
| H11 |
-1.9329 |
0.9374 |
-0.8845 |
|
-1.9277 |
0.6083 |
-1.1450 |
| H12 |
-2.7407 |
-0.6227 |
-0.2354 |
|
-2.7409 |
-0.6639 |
-0.0367 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5354 |
2.5214 |
3.5839 |
2.8709 |
1.1028 |
1.1027 |
1.1036 |
2.1659 |
2.1776 |
3.8810 |
4.4733 |
| C2 |
1.5354 |
|
1.5055 |
2.5284 |
2.2251 |
2.1830 |
2.1916 |
2.1866 |
1.1064 |
1.1047 |
2.7852 |
3.5239 |
| C3 |
2.5214 |
1.5055 |
|
1.3480 |
1.0999 |
2.7937 |
3.4818 |
2.7793 |
2.1436 |
2.1421 |
2.1308 |
2.1338 |
| C4 |
3.5839 |
2.5284 |
1.3480 |
| 2.1116 |
3.5501 |
4.5093 |
3.9981 |
3.2368 |
2.6404 |
1.0960 |
1.0942 |
| H5 |
2.8709 |
2.2251 |
1.0999 |
2.1116 |
| 3.2255 |
3.8804 |
2.6848 |
2.5720 |
3.1115 |
3.0970 |
2.4501 |
| H6 |
1.1028 |
2.1830 |
2.7937 |
3.5501 |
3.2255 |
| 1.7876 |
1.7826 |
3.0882 |
2.5308 |
3.7497 |
4.3718 |
| H7 |
1.1027 |
2.1916 |
3.4818 |
4.5093 |
3.8804 |
1.7876 |
| 1.7833 |
2.5039 |
2.5316 |
4.6461 |
5.4687 |
| H8 |
1.1036 |
2.1866 |
2.7793 |
3.9981 |
2.6848 |
1.7826 |
1.7833 |
| 2.5313 |
3.0990 |
4.5392 |
4.7172 |
| H9 |
2.1659 |
1.1064 |
2.1436 |
3.2368 |
2.5720 |
3.0882 |
2.5039 |
2.5313 |
| 1.7754 |
3.5434 |
4.1548 |
| H10 |
2.1776 |
1.1047 |
2.1421 |
2.6404 |
3.1115 |
2.5308 |
2.5316 |
3.0990 |
1.7754 |
| 2.4347 |
3.7318 |
| H11 |
3.8810 |
2.7852 |
2.1308 |
1.0960 |
3.0970 |
3.7497 |
4.6461 |
4.5392 |
3.5434 |
2.4347 |
| 1.8730 |
| H12 |
4.4733 |
3.5239 |
2.1338 |
1.0942 |
2.4501 |
4.3718 |
5.4687 |
4.7172 |
4.1548 |
3.7318 |
1.8730 |
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Maximum atom distance is 5.4687Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
112.027 |
|
C2 |
C3 |
C4 |
124.672 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.064 |
|
C1 |
C2 |
H10 |
110.074 |
|
C2 |
C1 |
H6 |
110.613 |
|
C2 |
C1 |
H7 |
111.301 |
|
C2 |
C1 |
H8 |
110.849 |
|
C2 |
C3 |
H5 |
116.440 |
|
C3 |
C2 |
H9 |
109.359 |
|
C3 |
C2 |
H10 |
109.346 |
|
C3 |
C4 |
H11 |
121.005 |
|
C3 |
C4 |
H12 |
121.442 |
|
C4 |
C3 |
H5 |
118.877 |
|
H6 |
C1 |
H7 |
108.295 |
|
H6 |
C1 |
H8 |
107.794 |
|
H7 |
C1 |
H8 |
107.860 |
|
H9 |
C2 |
H10 |
106.830 |
|
H11 |
C4 |
H12 |
117.553 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.