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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
MP4/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7276 |
-0.2834 |
-0.2944 |
|
-1.7295 |
-0.1883 |
0.3536 |
| C2 |
0.5504 |
0.5614 |
0.2888 |
|
-0.5476 |
0.4624 |
-0.4334 |
| C3 |
-0.7289 |
-0.2663 |
0.3863 |
|
0.7293 |
-0.3634 |
-0.2958 |
| C4 |
-1.8606 |
-0.0068 |
-0.2959 |
|
1.8595 |
0.0701 |
0.2941 |
| H5 |
-0.6787 |
-1.1365 |
1.0486 |
|
0.6785 |
-1.3813 |
-0.6955 |
| H6 |
1.4685 |
-0.6389 |
-1.3015 |
|
-1.4749 |
-0.2557 |
1.4206 |
| H7 |
2.6464 |
0.3175 |
-0.3559 |
|
-2.6465 |
0.4086 |
0.2449 |
| H8 |
1.9228 |
-1.1578 |
0.3438 |
|
-1.9255 |
-1.2034 |
-0.0222 |
| H9 |
0.8292 |
0.9339 |
1.2881 |
|
-0.8219 |
0.5483 |
-1.4976 |
| H10 |
0.3674 |
1.4366 |
-0.3551 |
|
-0.3638 |
1.4798 |
-0.0523 |
| H11 |
-1.9395 |
0.8511 |
-0.9668 |
|
1.9391 |
1.0784 |
0.7054 |
| H12 |
-2.7472 |
-0.6350 |
-0.2094 |
|
2.7443 |
-0.5599 |
0.3861 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5620 |
2.5492 |
3.5988 |
2.8848 |
1.0990 |
1.0995 |
1.1000 |
2.1894 |
2.1937 |
3.8971 |
4.4894 |
| C2 |
1.5620 |
|
1.5268 |
2.5450 |
2.2296 |
2.1938 |
2.2065 |
2.2006 |
1.1023 |
1.1019 |
2.8035 |
3.5430 |
| C3 |
2.5492 |
1.5268 |
|
1.3466 |
1.0947 |
2.7957 |
3.5049 |
2.7979 |
2.1637 |
2.1568 |
2.1318 |
2.1363 |
| C4 |
3.5988 |
2.5450 |
1.3466 |
| 2.1168 |
3.5346 |
4.5190 |
4.0060 |
3.2602 |
2.6553 |
1.0919 |
1.0900 |
| H5 |
2.8848 |
2.2296 |
1.0947 |
2.1168 |
| 3.2220 |
3.8915 |
2.6954 |
2.5725 |
3.1122 |
3.0987 |
2.4723 |
| H6 |
1.0990 |
2.1938 |
2.7957 |
3.5346 |
3.2220 |
| 1.7878 |
1.7840 |
3.0965 |
2.5330 |
3.7346 |
4.3549 |
| H7 |
1.0995 |
2.2065 |
3.5049 |
4.5190 |
3.8915 |
1.7878 |
| 1.7860 |
2.5268 |
2.5390 |
4.6571 |
5.4790 |
| H8 |
1.1000 |
2.2006 |
2.7979 |
4.0060 |
2.6954 |
1.7840 |
1.7860 |
| 2.5422 |
3.1047 |
4.5465 |
4.7316 |
| H9 |
2.1894 |
1.1023 |
2.1637 |
3.2602 |
2.5725 |
3.0965 |
2.5268 |
2.5422 |
| 1.7794 |
3.5717 |
4.1826 |
| H10 |
2.1937 |
1.1019 |
2.1568 |
2.6553 |
3.1122 |
2.5330 |
2.5390 |
3.1047 |
1.7794 |
| 2.4574 |
3.7434 |
| H11 |
3.8971 |
2.8035 |
2.1318 |
1.0919 |
3.0987 |
3.7346 |
4.6571 |
4.5465 |
3.5717 |
2.4574 |
| 1.8532 |
| H12 |
4.4894 |
3.5430 |
2.1363 |
1.0900 |
2.4723 |
4.3549 |
5.4790 |
4.7316 |
4.1826 |
3.7434 |
1.8532 |
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Maximum atom distance is 5.4790Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.231 |
|
C2 |
C3 |
C4 |
124.563 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
109.304 |
|
C1 |
C2 |
H10 |
109.665 |
|
C2 |
C1 |
H6 |
109.843 |
|
C2 |
C1 |
H7 |
110.799 |
|
C2 |
C1 |
H8 |
110.306 |
|
C2 |
C3 |
H5 |
115.539 |
|
C3 |
C2 |
H9 |
109.710 |
|
C3 |
C2 |
H10 |
109.195 |
|
C3 |
C4 |
H11 |
121.563 |
|
C3 |
C4 |
H12 |
122.157 |
|
C4 |
C3 |
H5 |
119.882 |
|
H6 |
C1 |
H7 |
108.818 |
|
H6 |
C1 |
H8 |
108.442 |
|
H7 |
C1 |
H8 |
108.577 |
|
H9 |
C2 |
H10 |
107.663 |
|
H11 |
C4 |
H12 |
116.280 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.