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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
B3LYPultrafine/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.7167 |
-0.2794 |
-0.2908 |
|
-1.7185 |
-0.1865 |
0.3486 |
| C2 |
0.5430 |
0.5552 |
0.2857 |
|
-0.5403 |
0.4584 |
-0.4273 |
| C3 |
-0.7249 |
-0.2633 |
0.3774 |
|
0.7253 |
-0.3572 |
-0.2892 |
| C4 |
-1.8473 |
-0.0069 |
-0.2917 |
|
1.8463 |
0.0682 |
0.2901 |
| H5 |
-0.6734 |
-1.1320 |
1.0337 |
|
0.6732 |
-1.3708 |
-0.6863 |
| H6 |
1.4768 |
-0.6184 |
-1.3036 |
|
-1.4830 |
-0.2395 |
1.4164 |
| H7 |
2.6354 |
0.3161 |
-0.3275 |
|
-2.6355 |
0.3987 |
0.2193 |
| H8 |
1.9031 |
-1.1621 |
0.3316 |
|
-1.9057 |
-1.2043 |
-0.0126 |
| H9 |
0.8211 |
0.9148 |
1.2863 |
|
-0.8140 |
0.5346 |
-1.4891 |
| H10 |
0.3690 |
1.4348 |
-0.3453 |
|
-0.3656 |
1.4755 |
-0.0571 |
| H11 |
-1.9299 |
0.8492 |
-0.9562 |
|
1.9294 |
1.0719 |
0.6986 |
| H12 |
-2.7269 |
-0.6362 |
-0.2022 |
|
2.7242 |
-0.5638 |
0.3777 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.5512 |
2.5314 |
3.5743 |
2.8624 |
1.0947 |
1.0955 |
1.0961 |
2.1715 |
2.1812 |
3.8747 |
4.4588 |
| C2 |
1.5512 |
|
1.5119 |
2.5224 |
2.2103 |
2.1852 |
2.1935 |
2.1911 |
1.0991 |
1.0964 |
2.7827 |
3.5142 |
| C3 |
2.5314 |
1.5119 |
|
1.3316 |
1.0899 |
2.7927 |
3.4820 |
2.7778 |
2.1458 |
2.1454 |
2.1138 |
2.1173 |
| C4 |
3.5743 |
2.5224 |
1.3316 |
| 2.0977 |
3.5281 |
4.4945 |
3.9734 |
3.2342 |
2.6445 |
1.0868 |
1.0853 |
| H5 |
2.8624 |
2.2103 |
1.0899 |
2.0977 |
| 3.2171 |
3.8598 |
2.6706 |
2.5469 |
3.0946 |
3.0762 |
2.4475 |
| H6 |
1.0947 |
2.1852 |
2.7927 |
3.5281 |
3.2171 |
| 1.7800 |
1.7752 |
3.0803 |
2.5222 |
3.7256 |
4.3456 |
| H7 |
1.0955 |
2.1935 |
3.4820 |
4.4945 |
3.8598 |
1.7800 |
| 1.7765 |
2.5010 |
2.5276 |
4.6391 |
5.4477 |
| H8 |
1.0961 |
2.1911 |
2.7778 |
3.9734 |
2.6706 |
1.7752 |
1.7765 |
| 2.5290 |
3.0912 |
4.5161 |
4.6902 |
| H9 |
2.1715 |
1.0991 |
2.1458 |
3.2342 |
2.5469 |
3.0803 |
2.5010 |
2.5290 |
| 1.7711 |
3.5498 |
4.1485 |
| H10 |
2.1812 |
1.0964 |
2.1454 |
2.6445 |
3.0946 |
2.5222 |
2.5276 |
3.0912 |
1.7711 |
| 2.4497 |
3.7275 |
| H11 |
3.8747 |
2.7827 |
2.1138 |
1.0868 |
3.0762 |
3.7256 |
4.6391 |
4.5161 |
3.5498 |
2.4497 |
| 1.8467 |
| H12 |
4.4588 |
3.5142 |
2.1173 |
1.0853 |
2.4475 |
4.3456 |
5.4477 |
4.6902 |
4.1485 |
3.7275 |
1.8467 |
|
Maximum atom distance is 5.4477Å
between atoms H7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C3 |
111.457 |
|
C2 |
C3 |
C4 |
124.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H9 |
108.839 |
|
C1 |
C2 |
H10 |
109.744 |
|
C2 |
C1 |
H6 |
110.161 |
|
C2 |
C1 |
H7 |
110.770 |
|
C2 |
C1 |
H8 |
110.544 |
|
C2 |
C3 |
H5 |
115.364 |
|
C3 |
C2 |
H9 |
109.521 |
|
C3 |
C2 |
H10 |
109.645 |
|
C3 |
C4 |
H11 |
121.531 |
|
C3 |
C4 |
H12 |
122.008 |
|
C4 |
C3 |
H5 |
119.727 |
|
H6 |
C1 |
H7 |
108.730 |
|
H6 |
C1 |
H8 |
108.254 |
|
H7 |
C1 |
H8 |
108.311 |
|
H9 |
C2 |
H10 |
107.548 |
|
H11 |
C4 |
H12 |
116.461 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.